# serial: JuKKR_v3.1-2171-g4e8e776c_gnu_20231110121739
10.11.2023 12:17:39:  >>>>>>>>>>>>>>>>>>>>> read_config >>>>>>>>>>>>>>>>>>>>>
 Use default POT_NS_CUTOFF=    1.0000000000000000E-008
 ########################################
 #######  Config Parameter   ############
 ########################################
 ICST     =            2
 INS      =            1
 KVREL    =            1
 NSRA     =            2
 NSPIN    =            1
 IMIX      =            5
MIXFAC   =             0.050
FCM      =             2.000
QBOUND   =              0.100E-06
 SCFSTEPS =            20
 ########################################
  TESTFLAG=         
 ########################################

 ########################################
  RUNFLAGS         
 ########################################
 
 ########################################
10.11.2023 12:17:39:  <<<<<<<<<<<<<<<<<<< end read_config <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:39:  >>>>>>>>>>>>>>>>>>>>> set_gaunt_harmonics >>>>>>>>>>>>>>>>>>>>>
 ------------------------------------------------------
 ------- MODULE: GAUNTHAROMICS           --------------
 ------------------------------------------------------
  min. LMAX VALUE =            2
  max. LMAX VALUE =            4
  creating GAUNTCOEFF in this range
10.11.2023 12:17:39:  <<<<<<<<<<<<<<<<<<< end set_gaunt_harmonics <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:39:  >>>>>>>>>>>>>>>>>>>>> PRECONDITIONING_start >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:39:  >>>>>>>>>>>> preconditioning read_atominfo >>>>>>>>>>>>>>>>>>>>>
 
 -------------------------------------------
 -----      read atominfo               ----
 -------------------------------------------
 NATOM is              13
 NTOTATOM is           13
 LMAXD is               2
 -------------------------------------------
  No.   x        y      z            Z    VATOM?  KILLATOM?  LMAX
 -------------------------------------------
   1  0.00      0.00      0.00      29.0             0         0         2
   2-0.707    -0.707      0.00      29.0             0         0         2
   3-0.707      0.00     0.707      29.0             0         0         2
   4  0.00    -0.707     0.707      29.0             0         0         2
   5-0.707      0.00    -0.707      29.0             0         0         2
   6-0.707     0.707      0.00      29.0             0         0         2
   7  0.00    -0.707    -0.707      29.0             0         0         2
   8  0.00     0.707     0.707      29.0             0         0         2
   9 0.707    -0.707      0.00      29.0             0         0         2
  10 0.707      0.00     0.707      29.0             0         0         2
  11  0.00     0.707    -0.707      29.0             0         0         2
  12 0.707      0.00    -0.707      29.0             0         0         2
  13 0.707     0.707      0.00      29.0             0         0         2
 -------------------------------------------
10.11.2023 12:17:39:  <<<<<<<<<<<< preconditioning end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:39:  >>>>>>>>>>>>>>>>>>>>> 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 12:17:39:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:39:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:39:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:39:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readenergy >>>>>>>>>>>>>>>>>>>>>
 [read_energy] number of energy points           43
 [read_energy] number of spins            1
 [read_energy] number of host atoms           13
 [read_energy] maximum number of host atoms           13
 [read_energy] host lmsizehost           9
 [read_energy] Spin orbit coupling used? (1=yes,0=no)           0
 [read_energy] energies and weights are:
 [read_energy]   energie           weights
 [read_energy]  real   imag      real    imag
 --------------------------------------------
         1        -0.50000000000000         0.02511614065458         -0.00000000000000        -0.03940943377778
         2        -0.50000000000000         0.11142754887456         -0.00000000000000        -0.06305509404444
         3        -0.50000000000000         0.19773895709454         -0.00000000000000        -0.03940943377778
         4        -0.49881589096373         0.22285509774912         -0.00193356177242        -0.00000000000000
         5        -0.49377478716723         0.22285509774912         -0.00448107362054        -0.00000000000000
         6        -0.48476155536242         0.22285509774912         -0.00698489786990        -0.00000000000000
         7        -0.47186971101545         0.22285509774912         -0.00941501295174        -0.00000000000000
         8        -0.45523566138889         0.22285509774912         -0.01174539369037        -0.00000000000000
         9        -0.43503567156850         0.22285509774912         -0.01395129059591        -0.00000000000000
        10        -0.41148384631596         0.22285509774912         -0.01600930812432        -0.00000000000000
        11        -0.38482983251437         0.22285509774912         -0.01789762650802        -0.00000000000000
        12        -0.35535616538029         0.22285509774912         -0.01959622737380        -0.00000000000000
        13        -0.32337527102427         0.22285509774912         -0.02108710433944        -0.00000000000000
        14        -0.28922615367967         0.22285509774912         -0.02235445334228        -0.00000000000000
        15        -0.25327080174342         0.22285509774912         -0.02338483995547        -0.00000000000000
        16        -0.21589035040077         0.22285509774912         -0.02416734170563        -0.00000000000000
        17        -0.17748104138819         0.22285509774912         -0.02469366381174        -0.00000000000000
        18        -0.13845002267001         0.22285509774912         -0.02495822709135        -0.00000000000000
        19        -0.09921103252945         0.22285509774912         -0.02495822709135        -0.00000000000000
        20        -0.06018001381127         0.22285509774912         -0.02469366381174        -0.00000000000000
        21        -0.02177070479869         0.22285509774912         -0.02416734170563        -0.00000000000000
        22         0.01560974654396         0.22285509774912         -0.02338483995547        -0.00000000000000
        23         0.05156509848021         0.22285509774912         -0.02235445334228        -0.00000000000000
        24         0.08571421582481         0.22285509774912         -0.02108710433944        -0.00000000000000
        25         0.11769511018083         0.22285509774912         -0.01959622737380        -0.00000000000000
        26         0.14716877731490         0.22285509774912         -0.01789762650802        -0.00000000000000
        27         0.17382279111650         0.22285509774912         -0.01600930812432        -0.00000000000000
        28         0.19737461636904         0.22285509774912         -0.01395129059591        -0.00000000000000
        29         0.21757460618943         0.22285509774912         -0.01174539369037        -0.00000000000000
        30         0.23420865581599         0.22285509774912         -0.00941501295174        -0.00000000000000
        31         0.24710050016296         0.22285509774912         -0.00698489786990        -0.00000000000000
        32         0.25611373196777         0.22285509774912         -0.00448107362054        -0.00000000000000
        33         0.26115483576427         0.22285509774912         -0.00193356177242        -0.00000000000000
        34         0.28014131135760         0.22285509774912         -0.02792665756293        -0.00000000000000
        35         0.34120421465019         0.22285509774912         -0.04448270793805        -0.00000000000000
        36         0.40093994741268         0.22285509774912         -0.02436181571903        -0.00000000000000
        37         0.41434676080054         0.20693687648133         -0.00000000000000         0.02026770880000
        38         0.41434676080054         0.17510043394574         -0.00000000000000         0.02026770880000
        39         0.41434676080054         0.14326399141015         -0.00000000000000         0.02026770880000
        40         0.41434676080054         0.11142754887456         -0.00000000000000         0.02026770880000
        41         0.41434676080054         0.07959110633897         -0.00000000000000         0.02026770880000
        42         0.41434676080054         0.04775466380338         -0.00000000000000         0.02026770880000
        43         0.41434676080054         0.01591822126779         -0.00000000000000         0.02026770880000
10.11.2023 12:17:39:  <<<<<<<<<<<<<<<<<< < end preconditioning_readenergy <<<<<<<<<<<<<<<<<<<
 Number of lm-components for the ghost matrix:         117
10.11.2023 12:17:39:  **********************************************************
10.11.2023 12:17:39:  preconditioning dyson steps
10.11.2023 12:17:39:  **********************************************************
 ###################################
 ###  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 12:17:40:  **********************************************************
10.11.2023 12:17:40:   starting intercell preparation..
10.11.2023 12:17:40:  **********************************************************
10.11.2023 12:17:40:  call preconditioning_readcmoms
10.11.2023 12:17:40:  call preconditioning_readintercell
 WARNING : VMTZERO(2) is zero, I will set VMTZERO(2)=VMTZERO(1)
10.11.2023 12:17:40:  substracting bulk cmoms
Gaunt coefs for VINTERS :   965
10.11.2023 12:17:40:  substracting bulk cmoms done
10.11.2023 12:17:40:  **********************************************************
10.11.2023 12:17:40:  done preconditioning
10.11.2023 12:17:40:  **********************************************************
10.11.2023 12:17:40:  <<<<<<<<<<<<<<<<<<< end PRECONDITIONING_start <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:40:  >>>>>>>>>>>>>>>>>>>>> read_atominfo >>>>>>>>>>>>>>>>>>>>>
 
 -------------------------------------------
 -----      read atominfo               ----
 -------------------------------------------
 NATOM is              13
 NTOTATOM is           13
 LMAXD is               2
 -------------------------------------------
  No.   x        y      z            Z    VATOM?  KILLATOM?  LMAX
 -------------------------------------------
   1  0.00      0.00      0.00      29.0             0         0         2
   2-0.707    -0.707      0.00      29.0             0         0         2
   3-0.707      0.00     0.707      29.0             0         0         2
   4  0.00    -0.707     0.707      29.0             0         0         2
   5-0.707      0.00    -0.707      29.0             0         0         2
   6-0.707     0.707      0.00      29.0             0         0         2
   7  0.00    -0.707    -0.707      29.0             0         0         2
   8  0.00     0.707     0.707      29.0             0         0         2
   9 0.707    -0.707      0.00      29.0             0         0         2
  10 0.707      0.00     0.707      29.0             0         0         2
  11  0.00     0.707    -0.707      29.0             0         0         2
  12 0.707      0.00    -0.707      29.0             0         0         2
  13 0.707     0.707      0.00      29.0             0         0         2
 -------------------------------------------
10.11.2023 12:17:40:  <<<<<<<<<<<<<<<<<<< end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:40:  >>>>>>>>>>>>>>>>>>>>> set_array_params >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:40:  <<<<<<<<<<<<<<<<<<< end set_array_params <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:40:  >>>>>>>>>>>>>>>>>>>>> read_potential >>>>>>>>>>>>>>>>>>>>>
 -------------------------------------------
 -----  POTENTIAL SUBROUTINE            ----
 -------------------------------------------
 natom is           13
 ins is            1
 -------------------------------------------
 
 -------------------------------------------
 -----  pre read shape functions        ----
 -------------------------------------------
NPAND= 5 NRSHAPED=135 NLMSHAPED=8
 
 -------------------------------------------
 -----      shape functions             ----
 -------------------------------------------
          IATOM      NPAN  NRSHAPE    NMESHPAN(1..NPAN) 
       1       5     135      -1      10      47      24      54
       2       5     135      -1      10      47      24      54
       3       5     135      -1      10      47      24      54
       4       5     135      -1      10      47      24      54
       5       5     135      -1      10      47      24      54
       6       5     135      -1      10      47      24      54
       7       5     135      -1      10      47      24      54
       8       5     135      -1      10      47      24      54
       9       5     135      -1      10      47      24      54
      10       5     135      -1      10      47      24      54
      11       5     135      -1      10      47      24      54
      12       5     135      -1      10      47      24      54
      13       5     135      -1      10      47      24      54
 
 -------------------------------------------
 -----      pre read potential          ----
 -------------------------------------------
INS(guess)=1 NCORESTATED=5 NPOT=13 NRMAXD=484
 -------------------------------------------
 According potential file nspin=1 is used
 -------------------------------------------
 -------------------------------------------
 -----  NRCUT                            ----
 -------------------------------------------
 IATOM     NRCUT
    1    0  349  359  406  430  484
    2    0  349  359  406  430  484
    3    0  349  359  406  430  484
    4    0  349  359  406  430  484
    5    0  349  359  406  430  484
    6    0  349  359  406  430  484
    7    0  349  359  406  430  484
    8    0  349  359  406  430  484
    9    0  349  359  406  430  484
   10    0  349  359  406  430  484
   11    0  349  359  406  430  484
   12    0  349  359  406  430  484
   13    0  349  359  406  430  484
 -------------------------------------------
 -----  Atom stuff                      ----
 -------------------------------------------
 IATOM   RCORE   NRCORE   RMT   RMAX   NRMAX   RMIN_NS   NRMIN_NS
    1   2.388   349   2.388   3.411  484   0.482  285
    2   2.388   349   2.388   3.411  484   0.482  285
    3   2.388   349   2.388   3.411  484   0.482  285
    4   2.388   349   2.388   3.411  484   0.482  285
    5   2.388   349   2.388   3.411  484   0.482  285
    6   2.388   349   2.388   3.411  484   0.482  285
    7   2.388   349   2.388   3.411  484   0.482  285
    8   2.388   349   2.388   3.411  484   0.482  285
    9   2.388   349   2.388   3.411  484   0.482  285
   10   2.388   349   2.388   3.411  484   0.482  285
   11   2.388   349   2.388   3.411  484   0.482  285
   12   2.388   349   2.388   3.411  484   0.482  285
   13   2.388   349   2.388   3.411  484   0.482  285
 
 -------------------------------------------
 -----  Parameters for the radial mesh  ----
 -------------------------------------------
                A                       B           
           1   2.5000000000000001E-002   3.9783833715299055E-004
           2   2.5000000000000001E-002   3.9783833715299055E-004
           3   2.5000000000000001E-002   3.9783833715299055E-004
           4   2.5000000000000001E-002   3.9783833715299055E-004
           5   2.5000000000000001E-002   3.9783833715299055E-004
           6   2.5000000000000001E-002   3.9783833715299055E-004
           7   2.5000000000000001E-002   3.9783833715299055E-004
           8   2.5000000000000001E-002   3.9783833715299055E-004
           9   2.5000000000000001E-002   3.9783833715299055E-004
          10   2.5000000000000001E-002   3.9783833715299055E-004
          11   2.5000000000000001E-002   3.9783833715299055E-004
          12   2.5000000000000001E-002   3.9783833715299055E-004
          13   2.5000000000000001E-002   3.9783833715299055E-004
10.11.2023 12:17:40:  <<<<<<<<<<<<<<<<<<< end read_potential <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:40:  >>>>>>>>>>>>>>>>>>>>> gen_gauntshape >>>>>>>>>>>>>>>>>>>>>
 >>> SHAPE : IMAXSH(   165),NGSHD : 52316
10.11.2023 12:17:40:  <<<<<<<<<<<<<<<<<<< end gen_gauntshape <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:40:  ***********************************************************
10.11.2023 12:17:40:  **************  starting selfconsistency ******************
10.11.2023 12:17:40:  ***********************************************************
  Iteration Number            1
10.11.2023 12:17:40:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 [gdyson_read_kgrefsoc] kgrefsoc ==           0
 ****************************************
 GHOST dim is         117
 ****************************************
 GMAT matrix dimension
 GMAT dim is         117
 iatom=           1 matrix index           1           9
 iatom=           2 matrix index          10          18
 iatom=           3 matrix index          19          27
 iatom=           4 matrix index          28          36
 iatom=           5 matrix index          37          45
 iatom=           6 matrix index          46          54
 iatom=           7 matrix index          55          63
 iatom=           8 matrix index          64          72
 iatom=           9 matrix index          73          81
 iatom=          10 matrix index          82          90
 iatom=          11 matrix index          91          99
 iatom=          12 matrix index         100         108
 iatom=          13 matrix index         109         117
 ****************************************
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 #########################################
           Panel division
 #########################################
         panel # |  start n  |     end r   |     panel width 
           0           0   1.0071325454266319E-005
           1          17   1.0071327273237403E-005   1.8189710839172733E-012
           2          34   1.0071330911179571E-005   3.6379421678345465E-012
           3          51   1.0071338187063906E-005   7.2758843356690930E-012
           4          68   1.0071352738832578E-005   1.4551768671338186E-011
           5          85   1.0071381842369920E-005   2.9103537342676372E-011
           6         102   1.0071440049444606E-005   5.8207074685352744E-011
           7         119   1.0071556463593976E-005   1.1641414937070549E-010
           8         136   1.0071789291892718E-005   2.3282829874141098E-010
           9         153   1.0072254948490199E-005   4.6565659748112789E-010
          10         170   1.0073186261685165E-005   9.3131319496564391E-010
          11         187   1.0075048888075092E-005   1.8626263899278997E-009
          12         204   1.0078774140854950E-005   3.7252527798574934E-009
          13         221   1.0086224646414665E-005   7.4505055597149869E-009
          14         238   1.0101125657534097E-005   1.4901011119431668E-008
          15         255   1.0130927679772958E-005   2.9802022238861642E-008
          16         272   1.0190531724250681E-005   5.9604044477723283E-008
          17         289   1.0309739813206126E-005   1.1920808895544487E-007
          18         306   1.0548155991117018E-005   2.3841617791089144E-007
          19         323   1.1024988346938802E-005   4.7683235582178457E-007
          20         340   1.1978653058582368E-005   9.5366471164356575E-007
          21         357   1.3885982481869503E-005   1.9073294232871349E-006
          22         374   1.7700641328443771E-005   3.8146588465742681E-006
          23         391   2.5329959021592304E-005   7.6293176931485328E-006
          24         408   4.0588594407889376E-005   1.5258635386297072E-005
          25         425   7.1105865180483508E-005   3.0517270772594131E-005
          26         442   1.3214040672567180E-004   6.1034541545188290E-005
          27         459   2.5420948981604832E-004   1.2206908309037652E-004
          28         476   4.9834765599680148E-004   2.4413816618075316E-004
          29         493   9.8662398835830758E-004   4.8827633236150610E-004
          30         510   1.9631766530813200E-003   9.7655266472301242E-004
          31         527   3.9162819825273448E-003   1.9531053294460248E-003
          32         544   7.8224926414193954E-003   3.9062106588920505E-003
          33         561   1.5634913959203495E-002   7.8124213177840993E-003
          34         578   3.1259756594771690E-002   1.5624842635568195E-002
          35         595   6.2509441865908094E-002   3.1249685271136404E-002
          36         612  0.12500881240818087        6.2499370542272781E-002
          37         629  0.25000755349272646       0.12499874108454559     
          38         646  0.48176912726314858       0.23176157377042211     
          39         663  0.50000503566181764        1.8235908398669065E-002
          40         680   1.0000000000000000       0.49999496433818236     
          41         697   1.0346947694063338        3.4694769406333759E-002
          42         714   1.0693895388126673        3.4694769406333537E-002
          43         731   1.1040843082190011        3.4694769406333759E-002
          44         748   1.1387790776253346        3.4694769406333537E-002
          45         765   1.1734738470316683        3.4694769406333759E-002
          46         782   1.2081686164380019        3.4694769406333537E-002
          47         799   1.2428633858443356        3.4694769406333759E-002
          48         816   1.2775581552506692        3.4694769406333537E-002
          49         833   1.3122529246570029        3.4694769406333759E-002
          50         850   1.3469476940633367        3.4694769406333759E-002
          51         867   1.3816424634696702        3.4694769406333537E-002
          52         884   1.4163372328760040        3.4694769406333759E-002
          53         901   1.4510320022823375        3.4694769406333537E-002
          54         918   1.4857267716886713        3.4694769406333759E-002
          55         935   1.5204215410950048        3.4694769406333537E-002
          56         952   1.5551163105013386        3.4694769406333759E-002
          57         969   1.5898110799076723        3.4694769406333759E-002
          58         986   1.6245058493140059        3.4694769406333537E-002
          59        1003   1.6592006187203396        3.4694769406333759E-002
          60        1020   1.6938953881266732        3.4694769406333537E-002
          61        1037   1.7285901575330069        3.4694769406333759E-002
          62        1054   1.7632849269393405        3.4694769406333537E-002
          63        1071   1.7979796963456742        3.4694769406333759E-002
          64        1088   1.8326744657520080        3.4694769406333759E-002
          65        1105   1.8673692351583415        3.4694769406333537E-002
          66        1122   1.9020640045646753        3.4694769406333759E-002
          67        1139   1.9367587739710088        3.4694769406333537E-002
          68        1156   1.9714535433773426        3.4694769406333759E-002
          69        1173   2.0061483127836763        3.4694769406333759E-002
          70        1190   2.0408430821900096        3.4694769406333315E-002
          71        1207   2.0755378515963434        3.4694769406333759E-002
          72        1224   2.1102326210026772        3.4694769406333759E-002
          73        1241   2.1449273904090109        3.4694769406333759E-002
          74        1258   2.1796221598153447        3.4694769406333759E-002
          75        1275   2.2143169292216780        3.4694769406333315E-002
          76        1292   2.2490116986280118        3.4694769406333759E-002
          77        1309   2.2837064680343455        3.4694769406333759E-002
          78        1326   2.3184012374406793        3.4694769406333759E-002
          79        1343   2.3530960068470126        3.4694769406333315E-002
          80        1360   2.3877907762533463        3.4694769406333759E-002
          81        1377   2.4119098750033801        2.4119098750033707E-002
          82        1394   2.7850336311904416       0.37312375618706151     
          83        1411   2.9539742496701096       0.16894061847966801     
          84        1428   3.4109556564535590       0.45698140678344945     
 #########################################
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.0142048273003     
 Born           1   1.5493501346352878E-002
 Born           2   1.7068859549616789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2119019359630032     
 Born           1   1.9837160831690289E-002
 Born           2   2.8535776452288570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7302489308422779     
 Born           1   1.9151924835442976E-002
 Born           2   2.6740388578779062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7301959320084563     
 Born           1   1.9151924835420827E-002
 Born           2   2.6740388576243825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4595675584073176     
 Born           1   1.9151924835427037E-002
 Born           2   2.6740388600683233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7302224272394602     
 Born           1   1.9837160831700132E-002
 Born           2   2.8535776425941444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4604183624755116     
 Born           1   1.9151924835448725E-002
 Born           2   2.6740388561774344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4603653636414586     
 Born           1   1.9151924835402137E-002
 Born           2   2.6740388594376178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4604183592471216     
 Born           1   1.9837160831675672E-002
 Born           2   2.8535776448476617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7302489308421780     
 Born           1   1.9151924835429202E-002
 Born           2   2.6740388592581529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4595675584061869     
 Born           1   1.9151924835379197E-002
 Born           2   2.6740388609822559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7301959320088010     
 Born           1   1.9151924835449800E-002
 Born           2   2.6740388568157317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7302224272393323     
 Born           1   1.9837160831684780E-002
 Born           2   2.8535776451250006E-005
 call CALCTMAT
 call gdyson
 Read Gmat bulk header
 NSPINBULK ==           1
 kgrefsoc ==           0
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.9569689371335     
 Born           1   1.5493501346352878E-002
 Born           2   1.7068859549616789E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6193949022816909     
 Born           1   1.9837160831690289E-002
 Born           2   2.8535776452288570E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7302489308422779     
 Born           1   1.9151924835442976E-002
 Born           2   2.6740388578779062E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7301959320084563     
 Born           1   1.9151924835420827E-002
 Born           2   2.6740388576243825E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4595675584073176     
 Born           1   1.9151924835427037E-002
 Born           2   2.6740388600683233E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7302224272394602     
 Born           1   1.9837160831700132E-002
 Born           2   2.8535776425941444E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4604183624755116     
 Born           1   1.9151924835448725E-002
 Born           2   2.6740388561774344E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4603653636414586     
 Born           1   1.9151924835402137E-002
 Born           2   2.6740388594376178E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4604183592471216     
 Born           1   1.9837160831675672E-002
 Born           2   2.8535776448476617E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7302489308421780     
 Born           1   1.9151924835429202E-002
 Born           2   2.6740388592581529E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4595675584061869     
 Born           1   1.9151924835379197E-002
 Born           2   2.6740388609822559E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7301959320088010     
 Born           1   1.9151924835449800E-002
 Born           2   2.6740388568157317E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7302224272393323     
 Born           1   1.9837160831684780E-002
 Born           2   2.8535776451250006E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.327729897472111     
 Born           1   1.5346318508225621E-002
 Born           2   1.6878516229232887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1425481759978560     
 Born           1   1.9652166258667739E-002
 Born           2   2.8226831303301242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7237609006061354     
 Born           1   1.8973356083357582E-002
 Born           2   2.6450575135536573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7237079257725800     
 Born           1   1.8973356083341698E-002
 Born           2   2.6450575129624534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4465934916230552     
 Born           1   1.8973356083373378E-002
 Born           2   2.6450575131012923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7237344748536940     
 Born           1   1.9652166258685794E-002
 Born           2   2.8226831304397092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4474424038275391     
 Born           1   1.8973356083338278E-002
 Born           2   2.6450575122061329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4473894289901326     
 Born           1   1.8973356083337899E-002
 Born           2   2.6450575146259366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4474424006134559     
 Born           1   1.9652166258670455E-002
 Born           2   2.8226831308201137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7237609006060386     
 Born           1   1.8973356083365072E-002
 Born           2   2.6450575144495986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4465934916219343     
 Born           1   1.8973356083351364E-002
 Born           2   2.6450575145887607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7237079257729282     
 Born           1   1.8973356083345619E-002
 Born           2   2.6450575131734195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7237344748535683     
 Born           1   1.9652166258688833E-002
 Born           2   2.8226831279782830E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.9211453155112     
 Born           1   1.5346318508225621E-002
 Born           2   1.6878516229232887E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5464110962452846     
 Born           1   1.9652166258667739E-002
 Born           2   2.8226831303301242E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7237609006061354     
 Born           1   1.8973356083357582E-002
 Born           2   2.6450575135536573E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7237079257725800     
 Born           1   1.8973356083341698E-002
 Born           2   2.6450575129624534E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4465934916230552     
 Born           1   1.8973356083373378E-002
 Born           2   2.6450575131012923E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7237344748536940     
 Born           1   1.9652166258685794E-002
 Born           2   2.8226831304397092E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4474424038275391     
 Born           1   1.8973356083338278E-002
 Born           2   2.6450575122061329E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4473894289901326     
 Born           1   1.8973356083337899E-002
 Born           2   2.6450575146259366E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4474424006134559     
 Born           1   1.9652166258670455E-002
 Born           2   2.8226831308201137E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7237609006060386     
 Born           1   1.8973356083365072E-002
 Born           2   2.6450575144495986E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4465934916219343     
 Born           1   1.8973356083351364E-002
 Born           2   2.6450575145887607E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7237079257729282     
 Born           1   1.8973356083345619E-002
 Born           2   2.6450575131734195E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7237344748535683     
 Born           1   1.9652166258688833E-002
 Born           2   2.8226831279782830E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.003980966243844     
 Born           1   1.5040649286188087E-002
 Born           2   1.6495103547421834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9993138355608160     
 Born           1   1.9266235565966464E-002
 Born           2   2.7596276764738228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7107815896815133     
 Born           1   1.8600987311444914E-002
 Born           2   2.5859750143651024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7107286558559376     
 Born           1   1.8600987311435283E-002
 Born           2   2.5859750132475718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4206388324374393     
 Born           1   1.8600987311454473E-002
 Born           2   2.5859750125837308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7107553148546009     
 Born           1   1.9266235565966777E-002
 Born           2   2.7596276769906989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4214839738553033     
 Born           1   1.8600987311423921E-002
 Born           2   2.5859750146711784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4214310400177954     
 Born           1   1.8600987311416236E-002
 Born           2   2.5859750144231756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4214839706706552     
 Born           1   1.9266235565948947E-002
 Born           2   2.7596276769598601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7107815896814165     
 Born           1   1.8600987311462803E-002
 Born           2   2.5859750134126867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4206388324363166     
 Born           1   1.8600987311438649E-002
 Born           2   2.5859750130875748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7107286558562813     
 Born           1   1.8600987311441431E-002
 Born           2   2.5859750141382548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7107553148544752     
 Born           1   1.9266235565957673E-002
 Born           2   2.7596276756158604E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.3302772127506     
 Born           1   1.5040649286188087E-002
 Born           2   1.6495103547421834E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3958049265653898     
 Born           1   1.9266235565966464E-002
 Born           2   2.7596276764738228E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7107815896815133     
 Born           1   1.8600987311444914E-002
 Born           2   2.5859750143651024E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7107286558559376     
 Born           1   1.8600987311435283E-002
 Born           2   2.5859750132475718E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4206388324374393     
 Born           1   1.8600987311454473E-002
 Born           2   2.5859750125837308E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7107553148546009     
 Born           1   1.9266235565966777E-002
 Born           2   2.7596276769906989E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4214839738553033     
 Born           1   1.8600987311423921E-002
 Born           2   2.5859750146711784E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4214310400177954     
 Born           1   1.8600987311416236E-002
 Born           2   2.5859750144231756E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4214839706706552     
 Born           1   1.9266235565948947E-002
 Born           2   2.7596276769598601E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7107815896814165     
 Born           1   1.8600987311462803E-002
 Born           2   2.5859750134126867E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4206388324363166     
 Born           1   1.8600987311438649E-002
 Born           2   2.5859750130875748E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7107286558562813     
 Born           1   1.8600987311441431E-002
 Born           2   2.5859750141382548E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7107553148544752     
 Born           1   1.9266235565957673E-002
 Born           2   2.7596276756158604E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.794297483334663     
 Born           1   1.4931792742287821E-002
 Born           2   1.6362173967081795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9504019522623262     
 Born           1   1.9128668603743581E-002
 Born           2   2.7377656475754703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7043167632139595     
 Born           1   1.8468239922260904E-002
 Born           2   2.5654875144721626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7042638227524565     
 Born           1   1.8468239922253070E-002
 Born           2   2.5654875139631734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4077111539784433     
 Born           1   1.8468239922279521E-002
 Born           2   2.5654875153614947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7042906293050142     
 Born           1   1.9128668603735324E-002
 Born           2   2.7377656475317265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4085544551718092     
 Born           1   1.8468239922243723E-002
 Born           2   2.5654875142344902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4085015146952049     
 Born           1   1.8468239922262580E-002
 Born           2   2.5654875146031352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4085544520069400     
 Born           1   1.9128668603705545E-002
 Born           2   2.7377656479463955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7043167632138627     
 Born           1   1.8468239922268783E-002
 Born           2   2.5654875150806971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4077111539773242     
 Born           1   1.8468239922264009E-002
 Born           2   2.5654875153991483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7042638227527971     
 Born           1   1.8468239922256775E-002
 Born           2   2.5654875142472611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7042906293048912     
 Born           1   1.9128668603758111E-002
 Born           2   2.7377656488002789E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.5049474210002     
 Born           1   1.4931792742287821E-002
 Born           2   1.6362173967081795E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3441191329366875     
 Born           1   1.9128668603743581E-002
 Born           2   2.7377656475754703E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7043167632139595     
 Born           1   1.8468239922260904E-002
 Born           2   2.5654875144721626E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7042638227524565     
 Born           1   1.8468239922253070E-002
 Born           2   2.5654875139631734E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4077111539784433     
 Born           1   1.8468239922279521E-002
 Born           2   2.5654875153614947E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7042906293050142     
 Born           1   1.9128668603735324E-002
 Born           2   2.7377656475317265E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4085544551718092     
 Born           1   1.8468239922243723E-002
 Born           2   2.5654875142344902E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4085015146952049     
 Born           1   1.8468239922262580E-002
 Born           2   2.5654875146031352E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4085544520069400     
 Born           1   1.9128668603705545E-002
 Born           2   2.7377656479463955E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7043167632138627     
 Born           1   1.8468239922268783E-002
 Born           2   2.5654875150806971E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4077111539773242     
 Born           1   1.8468239922264009E-002
 Born           2   2.5654875153991483E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7042638227527971     
 Born           1   1.8468239922256775E-002
 Born           2   2.5654875142472611E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7042906293048912     
 Born           1   1.9128668603758111E-002
 Born           2   2.7377656488002789E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7043167632140452     
 Born           1   1.4953571611027450E-002
 Born           2   1.6401554359463296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9639646049140991     
 Born           1   1.9156605039170507E-002
 Born           2   2.7446030000615268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6962375395819946     
 Born           1   1.8495071374874709E-002
 Born           2   2.5718559503075472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6961845218129032     
 Born           1   1.8495071374857914E-002
 Born           2   2.5718559514584319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3915552100539266     
 Born           1   1.8495071374870178E-002
 Born           2   2.5718559520014302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6962117769515608     
 Born           1   1.9156605039164155E-002
 Born           2   2.7446029990146211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3923963018411367     
 Born           1   1.8495071374844470E-002
 Born           2   2.5718559521784350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3923432840569943     
 Born           1   1.8495071374842756E-002
 Born           2   2.5718559532665924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3923962987141625     
 Born           1   1.9156605039165792E-002
 Born           2   2.7446029996027456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6962375395818965     
 Born           1   1.8495071374867358E-002
 Born           2   2.5718559524602994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3915552100528092     
 Born           1   1.8495071374836820E-002
 Born           2   2.5718559542758939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6961845218132421     
 Born           1   1.8495071374862556E-002
 Born           2   2.5718559517475124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6962117769514387     
 Born           1   1.9156605039143560E-002
 Born           2   2.7446029996916305E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.7328072730772     
 Born           1   1.4953571611027450E-002
 Born           2   1.6401554359463296E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3570876976044257     
 Born           1   1.9156605039170507E-002
 Born           2   2.7446030000615268E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6962375395819946     
 Born           1   1.8495071374874709E-002
 Born           2   2.5718559503075472E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6961845218129032     
 Born           1   1.8495071374857914E-002
 Born           2   2.5718559514584319E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3915552100539266     
 Born           1   1.8495071374870178E-002
 Born           2   2.5718559520014302E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6962117769515608     
 Born           1   1.9156605039164155E-002
 Born           2   2.7446029990146211E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3923963018411367     
 Born           1   1.8495071374844470E-002
 Born           2   2.5718559521784350E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3923432840569943     
 Born           1   1.8495071374842756E-002
 Born           2   2.5718559532665924E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3923962987141625     
 Born           1   1.9156605039165792E-002
 Born           2   2.7446029996027456E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6962375395818965     
 Born           1   1.8495071374867358E-002
 Born           2   2.5718559524602994E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3915552100528092     
 Born           1   1.8495071374836820E-002
 Born           2   2.5718559542758939E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6961845218132421     
 Born           1   1.8495071374862556E-002
 Born           2   2.5718559517475124E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6962117769514387     
 Born           1   1.9156605039143560E-002
 Born           2   2.7446029996916305E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9473028440856361     
 Born           1   1.4993653977526698E-002
 Born           2   1.6473529028500992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9887625117598975     
 Born           1   1.9208010226658929E-002
 Born           2   2.7570928233029569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6818738602628116     
 Born           1   1.8544448002470869E-002
 Born           2   2.5834899288572951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6818207067300506     
 Born           1   1.8544448002454462E-002
 Born           2   2.5834899294629497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3628323045120387     
 Born           1   1.8544448002476326E-002
 Born           2   2.5834899285745782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6818487562325153     
 Born           1   1.9208010226669785E-002
 Born           2   2.7570928273161746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3636694659724720     
 Born           1   1.8544448002458611E-002
 Born           2   2.5834899286539163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3636163124247567     
 Born           1   1.8544448002450226E-002
 Born           2   2.5834899289224851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3636694629126698     
 Born           1   1.9208010226651539E-002
 Born           2   2.7570928249216630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6818738602627152     
 Born           1   1.8544448002465148E-002
 Born           2   2.5834899292253387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3628323045109294     
 Born           1   1.8544448002450208E-002
 Born           2   2.5834899295026352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6818207067303832     
 Born           1   1.8544448002456883E-002
 Born           2   2.5834899300983711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6818487562323883     
 Born           1   1.9208010226661184E-002
 Born           2   2.7570928267708795E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.8194364344101     
 Born           1   1.4993653977526698E-002
 Born           2   1.6473529028500992E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3808186748313087     
 Born           1   1.9208010226658929E-002
 Born           2   2.7570928233029569E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6818738602628116     
 Born           1   1.8544448002470869E-002
 Born           2   2.5834899288572951E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6818207067300506     
 Born           1   1.8544448002454462E-002
 Born           2   2.5834899294629497E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3628323045120387     
 Born           1   1.8544448002476326E-002
 Born           2   2.5834899285745782E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6818487562325153     
 Born           1   1.9208010226669785E-002
 Born           2   2.7570928273161746E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3636694659724720     
 Born           1   1.8544448002458611E-002
 Born           2   2.5834899286539163E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3636163124247567     
 Born           1   1.8544448002450226E-002
 Born           2   2.5834899289224851E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3636694629126698     
 Born           1   1.9208010226651539E-002
 Born           2   2.7570928249216630E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6818738602627152     
 Born           1   1.8544448002465148E-002
 Born           2   2.5834899292253387E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3628323045109294     
 Born           1   1.8544448002450208E-002
 Born           2   2.5834899295026352E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6818207067303832     
 Born           1   1.8544448002456883E-002
 Born           2   2.5834899300983711E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6818487562323883     
 Born           1   1.9208010226661184E-002
 Born           2   2.7570928267708795E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7869799988003985     
 Born           1   1.5053601493225448E-002
 Born           2   1.6580064152936466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0254901053621275     
 Born           1   1.9284870486909078E-002
 Born           2   2.7755650701729218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6615106217975879     
 Born           1   1.8618285577394429E-002
 Born           2   2.6006979837815192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6614572794590661     
 Born           1   1.8618285577395019E-002
 Born           2   2.6006979838604871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3221121462230716     
 Born           1   1.8618285577426411E-002
 Born           2   2.6006979821248552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6614864482459355     
 Born           1   1.9284870486910910E-002
 Born           2   2.7755650703313712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3229437306206790     
 Born           1   1.8618285577378598E-002
 Born           2   2.6006979841937488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3228903882673402     
 Born           1   1.8618285577406350E-002
 Born           2   2.6006979832749938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3229437276556846     
 Born           1   1.9284870486903308E-002
 Born           2   2.7755650684792286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6615106217974938     
 Born           1   1.8618285577414507E-002
 Born           2   2.6006979827281555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3221121462219712     
 Born           1   1.8618285577400515E-002
 Born           2   2.6006979827371665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6614572794593943     
 Born           1   1.8618285577400660E-002
 Born           2   2.6006979829105057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6614864482458125     
 Born           1   1.9284870486907215E-002
 Born           2   2.7755650704072972E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8882205789482     
 Born           1   1.5053601493225448E-002
 Born           2   1.6580064152936466E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4160082238143934     
 Born           1   1.9284870486909078E-002
 Born           2   2.7755650701729218E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6615106217975879     
 Born           1   1.8618285577394429E-002
 Born           2   2.6006979837815192E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6614572794590661     
 Born           1   1.8618285577395019E-002
 Born           2   2.6006979838604871E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3221121462230716     
 Born           1   1.8618285577426411E-002
 Born           2   2.6006979821248552E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6614864482459355     
 Born           1   1.9284870486910910E-002
 Born           2   2.7755650703313712E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3229437306206790     
 Born           1   1.8618285577378598E-002
 Born           2   2.6006979841937488E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3228903882673402     
 Born           1   1.8618285577406350E-002
 Born           2   2.6006979832749938E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3229437276556846     
 Born           1   1.9284870486903308E-002
 Born           2   2.7755650684792286E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6615106217974938     
 Born           1   1.8618285577414507E-002
 Born           2   2.6006979827281555E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3221121462219712     
 Born           1   1.8618285577400515E-002
 Born           2   2.6006979827371665E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6614572794593943     
 Born           1   1.8618285577400660E-002
 Born           2   2.6006979829105057E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6614864482458125     
 Born           1   1.9284870486907215E-002
 Born           2   2.7755650704072972E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5107342774561303     
 Born           1   1.5135679892403955E-002
 Born           2   1.6724023718085904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0751587291243370     
 Born           1   1.9390067370137546E-002
 Born           2   2.8005004203401648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6355509215279023     
 Born           1   1.8719363197280708E-002
 Born           2   2.6239295973134700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6354973446904464     
 Born           1   1.8719363197268437E-002
 Born           2   2.6239295974428272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2702008102844218     
 Born           1   1.8719363197283265E-002
 Born           2   2.6239295965082084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6355279287892812     
 Born           1   1.9390067370158099E-002
 Born           2   2.8005004189079903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2710252762760135     
 Born           1   1.8719363197246118E-002
 Born           2   2.6239295990170871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2709716994239244     
 Born           1   1.8719363197262029E-002
 Born           2   2.6239295964679082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2710252734311593     
 Born           1   1.9390067370141394E-002
 Born           2   2.8005004197668387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6355509215278095     
 Born           1   1.8719363197271129E-002
 Born           2   2.6239295972066331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2702008102833275     
 Born           1   1.8719363197262154E-002
 Born           2   2.6239295969963121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6354973446907675     
 Born           1   1.8719363197263930E-002
 Born           2   2.6239295966709579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6355279287891569     
 Born           1   1.9390067370154630E-002
 Born           2   2.8005004175691199E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.1140828496848     
 Born           1   1.5135679892403955E-002
 Born           2   1.6724023718085904E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4636675279528175     
 Born           1   1.9390067370137546E-002
 Born           2   2.8005004203401648E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6355509215279023     
 Born           1   1.8719363197280708E-002
 Born           2   2.6239295973134700E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6354973446904464     
 Born           1   1.8719363197268437E-002
 Born           2   2.6239295974428272E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2702008102844218     
 Born           1   1.8719363197283265E-002
 Born           2   2.6239295965082084E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6355279287892812     
 Born           1   1.9390067370158099E-002
 Born           2   2.8005004189079903E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2710252762760135     
 Born           1   1.8719363197246118E-002
 Born           2   2.6239295990170871E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2709716994239244     
 Born           1   1.8719363197262029E-002
 Born           2   2.6239295964679082E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2710252734311593     
 Born           1   1.9390067370141394E-002
 Born           2   2.8005004197668387E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6355509215278095     
 Born           1   1.8719363197271129E-002
 Born           2   2.6239295972066331E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2702008102833275     
 Born           1   1.8719363197262154E-002
 Born           2   2.6239295969963121E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6354973446907675     
 Born           1   1.8719363197263930E-002
 Born           2   2.6239295966709579E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6355279287891569     
 Born           1   1.9390067370154630E-002
 Born           2   2.8005004175691199E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.003783926568078     
 Born           1   1.5242887676002233E-002
 Born           2   1.6909229230821940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1391130784244465     
 Born           1   1.9527414103881473E-002
 Born           2   2.8325406240823523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6044994361044758     
 Born           1   1.8851358216818399E-002
 Born           2   2.6537847891387706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6044455878378097     
 Born           1   1.8851358216822430E-002
 Born           2   2.6537847876595167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2081074996575722     
 Born           1   1.8851358216816355E-002
 Born           2   2.6537847899575299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6044778479604713     
 Born           1   1.9527414103875550E-002
 Born           2   2.8325406238448836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2089234384528273     
 Born           1   1.8851358216829431E-002
 Born           2   2.6537847886174367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2088695901717452     
 Born           1   1.8851358216806943E-002
 Born           2   2.6537847890474974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2089234357506147     
 Born           1   1.9527414103884363E-002
 Born           2   2.8325406241913109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6044994361043829     
 Born           1   1.8851358216823592E-002
 Born           2   2.6537847890067429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2081074996564922     
 Born           1   1.8851358216818943E-002
 Born           2   2.6537847884448656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6044455878381241     
 Born           1   1.8851358216836159E-002
 Born           2   2.6537847897347240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6044778479603519     
 Born           1   1.9527414103854165E-002
 Born           2   2.8325406272658935E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.7175602633413     
 Born           1   1.5242887676002233E-002
 Born           2   1.6909229230821940E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5251353353311927     
 Born           1   1.9527414103881473E-002
 Born           2   2.8325406240823523E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6044994361044758     
 Born           1   1.8851358216818399E-002
 Born           2   2.6537847891387706E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6044455878378097     
 Born           1   1.8851358216822430E-002
 Born           2   2.6537847876595167E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2081074996575722     
 Born           1   1.8851358216816355E-002
 Born           2   2.6537847899575299E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6044778479604713     
 Born           1   1.9527414103875550E-002
 Born           2   2.8325406238448836E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2089234384528273     
 Born           1   1.8851358216829431E-002
 Born           2   2.6537847886174367E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2088695901717452     
 Born           1   1.8851358216806943E-002
 Born           2   2.6537847890474974E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2089234357506147     
 Born           1   1.9527414103884363E-002
 Born           2   2.8325406241913109E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6044994361043829     
 Born           1   1.8851358216823592E-002
 Born           2   2.6537847890067429E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2081074996564922     
 Born           1   1.8851358216818943E-002
 Born           2   2.6537847884448656E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6044455878381241     
 Born           1   1.8851358216836159E-002
 Born           2   2.6537847897347240E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6044778479603519     
 Born           1   1.9527414103854165E-002
 Born           2   2.8325406272658935E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.214405146425358     
 Born           1   1.5378982164195793E-002
 Born           2   1.7140519510550791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2190379575581503     
 Born           1   1.9701688808744459E-002
 Born           2   2.8724988580788582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5689431988196159     
 Born           1   1.9018878033948469E-002
 Born           2   2.6910237381037337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5688890518140464     
 Born           1   1.9018878033920154E-002
 Born           2   2.6910237383842778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1370061052076892     
 Born           1   1.9018878033951331E-002
 Born           2   2.6910237374707199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5689232086709564     
 Born           1   1.9701688808758701E-002
 Born           2   2.8724988589187903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1378122629786844     
 Born           1   1.9018878033950627E-002
 Born           2   2.6910237374662964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1377581159589516     
 Born           1   1.9018878033930306E-002
 Born           2   2.6910237372642513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1378122604383920     
 Born           1   1.9701688808743432E-002
 Born           2   2.8724988584221586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5689431988195244     
 Born           1   1.9018878033960428E-002
 Born           2   2.6910237370785020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1370061052066225     
 Born           1   1.9018878033930823E-002
 Born           2   2.6910237379811576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5688890518143537     
 Born           1   1.9018878033954148E-002
 Born           2   2.6910237381194543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5689232086708342     
 Born           1   1.9701688808761227E-002
 Born           2   2.8724988576410068E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9583117245445     
 Born           1   1.5378982164195793E-002
 Born           2   1.7140519510550791E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6020790041222064     
 Born           1   1.9701688808744459E-002
 Born           2   2.8724988580788582E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5689431988196159     
 Born           1   1.9018878033948469E-002
 Born           2   2.6910237381037337E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5688890518140464     
 Born           1   1.9018878033920154E-002
 Born           2   2.6910237383842778E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1370061052076892     
 Born           1   1.9018878033951331E-002
 Born           2   2.6910237374707199E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5689232086709564     
 Born           1   1.9701688808758701E-002
 Born           2   2.8724988589187903E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1378122629786844     
 Born           1   1.9018878033950627E-002
 Born           2   2.6910237374662964E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1377581159589516     
 Born           1   1.9018878033930306E-002
 Born           2   2.6910237372642513E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1378122604383920     
 Born           1   1.9701688808743432E-002
 Born           2   2.8724988584221586E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5689431988195244     
 Born           1   1.9018878033960428E-002
 Born           2   2.6910237370785020E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1370061052066225     
 Born           1   1.9018878033930823E-002
 Born           2   2.6910237379811576E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5688890518143537     
 Born           1   1.9018878033954148E-002
 Born           2   2.6910237381194543E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5689232086708342     
 Born           1   1.9701688808761227E-002
 Born           2   2.8724988576410068E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.117134025352851     
 Born           1   1.5548503322261207E-002
 Born           2   1.7423814250387475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3169450826156561     
 Born           1   1.9918665360452649E-002
 Born           2   2.9213709165242280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5295266312528470     
 Born           1   1.9227489542783815E-002
 Born           2   2.7365771877671412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5294721681393293     
 Born           1   1.9227489542770888E-002
 Born           2   2.7365771870363974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0581852761829875     
 Born           1   1.9227489542804191E-002
 Born           2   2.7365771876022611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5295083995839835     
 Born           1   1.9918665360430909E-002
 Born           2   2.9213709140063416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0589805700404762     
 Born           1   1.9227489542779273E-002
 Born           2   2.7365771871015346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0589261069130833     
 Born           1   1.9227489542777514E-002
 Born           2   2.7365771882249886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0589805676779003     
 Born           1   1.9918665360452590E-002
 Born           2   2.9213709164914570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5295266312527560     
 Born           1   1.9227489542792874E-002
 Born           2   2.7365771875595426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0581852761819430     
 Born           1   1.9227489542777858E-002
 Born           2   2.7365771881028596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5294721681396237     
 Born           1   1.9227489542793793E-002
 Born           2   2.7365771880965415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5295083995838619     
 Born           1   1.9918665360429928E-002
 Born           2   2.9213709137510933E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.1273611360036     
 Born           1   1.5548503322261207E-002
 Born           2   1.7423814250387475E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6964727532773978     
 Born           1   1.9918665360452649E-002
 Born           2   2.9213709165242280E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5295266312528470     
 Born           1   1.9227489542783815E-002
 Born           2   2.7365771877671412E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5294721681393293     
 Born           1   1.9227489542770888E-002
 Born           2   2.7365771870363974E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0581852761829875     
 Born           1   1.9227489542804191E-002
 Born           2   2.7365771876022611E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5295083995839835     
 Born           1   1.9918665360430909E-002
 Born           2   2.9213709140063416E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0589805700404762     
 Born           1   1.9227489542779273E-002
 Born           2   2.7365771871015346E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0589261069130833     
 Born           1   1.9227489542777514E-002
 Born           2   2.7365771882249886E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0589805676779003     
 Born           1   1.9918665360452590E-002
 Born           2   2.9213709164914570E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5295266312527560     
 Born           1   1.9227489542792874E-002
 Born           2   2.7365771875595426E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0581852761819430     
 Born           1   1.9227489542777858E-002
 Born           2   2.7365771881028596E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5294721681396237     
 Born           1   1.9227489542793793E-002
 Born           2   2.7365771880965415E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5295083995838619     
 Born           1   1.9918665360429928E-002
 Born           2   2.9213709137510933E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.709872825873507     
 Born           1   1.5756785532117113E-002
 Born           2   1.7766170803429864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4351133626625741     
 Born           1   2.0185129987066654E-002
 Born           2   2.9803454599670939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4869186136990216     
 Born           1   1.9483734761762041E-002
 Born           2   2.7915559301940827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4868638269439640     
 Born           1   1.9483734761742380E-002
 Born           2   2.7915559312461224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9729825708624436     
 Born           1   1.9483734761779736E-002
 Born           2   2.7915559291848755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4869022668730891     
 Born           1   2.0185129987060187E-002
 Born           2   2.9803454604339943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9737660959456358     
 Born           1   1.9483734761758562E-002
 Born           2   2.7915559295755450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9737113091770162     
 Born           1   1.9483734761760119E-002
 Born           2   2.7915559308056988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9737660937729835     
 Born           1   2.0185129987073884E-002
 Born           2   2.9803454589518032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4869186136989314     
 Born           1   1.9483734761769164E-002
 Born           2   2.7915559297392643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9729825708614142     
 Born           1   1.9483734761753604E-002
 Born           2   2.7915559319378522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4868638269442509     
 Born           1   1.9483734761771166E-002
 Born           2   2.7915559296113447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4869022668729737     
 Born           1   2.0185129987037313E-002
 Born           2   2.9803454622300488E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.5378950789382     
 Born           1   1.5756785532117113E-002
 Born           2   1.7766170803429864E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8105252074421028     
 Born           1   2.0185129987066654E-002
 Born           2   2.9803454599670939E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4869186136990216     
 Born           1   1.9483734761762041E-002
 Born           2   2.7915559301940827E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4868638269439640     
 Born           1   1.9483734761742380E-002
 Born           2   2.7915559312461224E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9729825708624436     
 Born           1   1.9483734761779736E-002
 Born           2   2.7915559291848755E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4869022668730891     
 Born           1   2.0185129987060187E-002
 Born           2   2.9803454604339943E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9737660959456358     
 Born           1   1.9483734761758562E-002
 Born           2   2.7915559295755450E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9737113091770162     
 Born           1   1.9483734761760119E-002
 Born           2   2.7915559308056988E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9737660937729835     
 Born           1   2.0185129987073884E-002
 Born           2   2.9803454589518032E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4869186136989314     
 Born           1   1.9483734761769164E-002
 Born           2   2.7915559297392643E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9729825708614142     
 Born           1   1.9483734761753604E-002
 Born           2   2.7915559319378522E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4868638269442509     
 Born           1   1.9483734761771166E-002
 Born           2   2.7915559296113447E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4869022668729737     
 Born           1   2.0185129987037313E-002
 Born           2   2.9803454622300488E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.017575447571168     
 Born           1   1.6009938165939149E-002
 Born           2   1.8175809921750487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5759319138005718     
 Born           1   2.0508860348246245E-002
 Born           2   3.0508095048387465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4717204920429356     
 Born           1   1.9795110206156024E-002
 Born           2   2.8572558084249830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4417127555215732     
 Born           1   1.9795110206152246E-002
 Born           2   2.8572558084969693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9486922796910120     
 Born           1   1.9795110206157773E-002
 Born           2   2.8572558107442934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4769718120254556     
 Born           1   2.0508860348271710E-002
 Born           2   3.0508095027883420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8834662516985752     
 Born           1   1.9795110206138850E-002
 Born           2   2.8572558108973004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9486922796864059     
 Born           1   1.9795110206156548E-002
 Born           2   2.8572558086860437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8834662497245054     
 Born           1   2.0508860348243629E-002
 Born           2   3.0508095057278777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4717204920431617     
 Born           1   1.9795110206166269E-002
 Born           2   2.8572558095817726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9486922796899018     
 Born           1   1.9795110206148433E-002
 Born           2   2.8572558091220949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4417127555218450     
 Born           1   1.9795110206163154E-002
 Born           2   2.8572558098956498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4769718120253961     
 Born           1   2.0508860348263425E-002
 Born           2   3.0508095055981759E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.5141917524045     
 Born           1   1.6009938165939149E-002
 Born           2   1.8175809921750487E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9465035852932804     
 Born           1   2.0508860348246245E-002
 Born           2   3.0508095048387465E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4717204920429356     
 Born           1   1.9795110206156024E-002
 Born           2   2.8572558084249830E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4417127555215732     
 Born           1   1.9795110206152246E-002
 Born           2   2.8572558084969693E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9486922796910120     
 Born           1   1.9795110206157773E-002
 Born           2   2.8572558107442934E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4769718120254556     
 Born           1   2.0508860348271710E-002
 Born           2   3.0508095027883420E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8834662516985752     
 Born           1   1.9795110206138850E-002
 Born           2   2.8572558108973004E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9486922796864059     
 Born           1   1.9795110206156548E-002
 Born           2   2.8572558086860437E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8834662497245054     
 Born           1   2.0508860348243629E-002
 Born           2   3.0508095057278777E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4717204920431617     
 Born           1   1.9795110206166269E-002
 Born           2   2.8572558095817726E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9486922796899018     
 Born           1   1.9795110206148433E-002
 Born           2   2.8572558091220949E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4417127555218450     
 Born           1   1.9795110206163154E-002
 Born           2   2.8572558098956498E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4769718120253961     
 Born           1   2.0508860348263425E-002
 Born           2   3.0508095055981759E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.098878763476300     
 Born           1   1.6314760456864492E-002
 Born           2   1.8662067136896217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7415532921034451     
 Born           1   2.0898525214681326E-002
 Born           2   3.1343421704479728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4854206383655075     
 Born           1   2.0169969617120326E-002
 Born           2   2.9351517590270906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3945851356292449     
 Born           1   2.0169969617111261E-002
 Born           2   2.9351517598998578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9761948851683133     
 Born           1   2.0169969617137452E-002
 Born           2   2.9351517608915870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4907742745469794     
 Born           1   2.0898525214657571E-002
 Born           2   3.1343421714576008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7892133585196541     
 Born           1   2.0169969617119039E-002
 Born           2   2.9351517595575101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9761948851636575     
 Born           1   2.0169969617140356E-002
 Born           2   2.9351517594204598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7892133567494346     
 Born           1   2.0898525214667080E-002
 Born           2   3.1343421728444885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4854206383657376     
 Born           1   2.0169969617119490E-002
 Born           2   2.9351517610478358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9761948851671942     
 Born           1   2.0169969617131394E-002
 Born           2   2.9351517605105923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3945851356295051     
 Born           1   2.0169969617133160E-002
 Born           2   2.9351517598700436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4907742745469181     
 Born           1   2.0898525214653744E-002
 Born           2   3.1343421707750576E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.37778075570770     
 Born           1   1.6314760456864492E-002
 Born           2   1.8662067136896217E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1063596150562480     
 Born           1   2.0898525214681326E-002
 Born           2   3.1343421704479728E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4854206383655075     
 Born           1   2.0169969617120326E-002
 Born           2   2.9351517590270906E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3945851356292449     
 Born           1   2.0169969617111261E-002
 Born           2   2.9351517598998578E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9761948851683133     
 Born           1   2.0169969617137452E-002
 Born           2   2.9351517608915870E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4907742745469794     
 Born           1   2.0898525214657571E-002
 Born           2   3.1343421714576008E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7892133585196541     
 Born           1   2.0169969617119039E-002
 Born           2   2.9351517595575101E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9761948851636575     
 Born           1   2.0169969617140356E-002
 Born           2   2.9351517594204598E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7892133567494346     
 Born           1   2.0898525214667080E-002
 Born           2   3.1343421728444885E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4854206383657376     
 Born           1   2.0169969617119490E-002
 Born           2   2.9351517610478358E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9761948851671942     
 Born           1   2.0169969617131394E-002
 Born           2   2.9351517605105923E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3945851356295051     
 Born           1   2.0169969617133160E-002
 Born           2   2.9351517598700436E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4907742745469181     
 Born           1   2.0898525214653744E-002
 Born           2   3.1343421707750576E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.053739495320613     
 Born           1   1.6678565578720668E-002
 Born           2   1.9235193413045445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9331984186420925     
 Born           1   2.1363432194927444E-002
 Born           2   3.2326843931214620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5038378565709367     
 Born           1   2.0617280095159382E-002
 Born           2   3.0268693097207329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3458758403078530     
 Born           1   2.0617280095148641E-002
 Born           2   3.0268693099516503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0131510331799696     
 Born           1   2.0617280095179980E-002
 Born           2   3.0268693100682796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5093132085809637     
 Born           1   2.1363432194912674E-002
 Born           2   3.2326843928940397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6917971215042646     
 Born           1   2.0617280095167067E-002
 Born           2   3.0268693087446809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0131510331752471     
 Born           1   2.0617280095168382E-002
 Born           2   3.0268693107875393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6917971199400776     
 Born           1   2.1363432194935361E-002
 Born           2   3.2326843926893675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5038378565711681     
 Born           1   2.0617280095179321E-002
 Born           2   3.0268693109393127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0131510331788354     
 Born           1   2.0617280095155972E-002
 Born           2   3.0268693109257616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3458758403080990     
 Born           1   2.0617280095179845E-002
 Born           2   3.0268693101069856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5093132085809007     
 Born           1   2.1363432194928887E-002
 Born           2   3.2326843922428476E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.42921193913696     
 Born           1   1.6678565578720668E-002
 Born           2   1.9235193413045445E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2909965348978529     
 Born           1   2.1363432194927444E-002
 Born           2   3.2326843931214620E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5038378565709367     
 Born           1   2.0617280095159382E-002
 Born           2   3.0268693097207329E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3458758403078530     
 Born           1   2.0617280095148641E-002
 Born           2   3.0268693099516503E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0131510331799696     
 Born           1   2.0617280095179980E-002
 Born           2   3.0268693100682796E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5093132085809637     
 Born           1   2.1363432194912674E-002
 Born           2   3.2326843928940397E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6917971215042646     
 Born           1   2.0617280095167067E-002
 Born           2   3.0268693087446809E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0131510331752471     
 Born           1   2.0617280095168382E-002
 Born           2   3.0268693107875393E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6917971199400776     
 Born           1   2.1363432194935361E-002
 Born           2   3.2326843926893675E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5038378565711681     
 Born           1   2.0617280095179321E-002
 Born           2   3.0268693109393127E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0131510331788354     
 Born           1   2.0617280095155972E-002
 Born           2   3.0268693109257616E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3458758403080990     
 Born           1   2.0617280095179845E-002
 Born           2   3.0268693101069856E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5093132085809007     
 Born           1   2.1363432194928887E-002
 Born           2   3.2326843922428476E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.026769789638244     
 Born           1   1.7108645418764761E-002
 Born           2   1.9905873836013704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1498718316236616     
 Born           1   2.1913002430039196E-002
 Born           2   3.3476635379600044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5276670706122943     
 Born           1   2.1146114921750277E-002
 Born           2   3.1341139476419689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2956844277081112     
 Born           1   2.1146114921742711E-002
 Born           2   3.1341139462973048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0609529181613242     
 Born           1   2.1146114921776857E-002
 Born           2   3.1341139443534665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5332858848436715     
 Born           1   2.1913002430038610E-002
 Born           2   3.3476635390893907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5914166159453496     
 Born           1   2.1146114921751172E-002
 Born           2   3.1341139452796218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0609529181565156     
 Born           1   2.1146114921740497E-002
 Born           2   3.1341139460347821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5914166145866204     
 Born           1   2.1913002430032375E-002
 Born           2   3.3476635393496480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5276670706125248     
 Born           1   2.1146114921769227E-002
 Born           2   3.1341139447672942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0609529181601713     
 Born           1   2.1146114921744345E-002
 Born           2   3.1341139448330816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2956844277083466     
 Born           1   2.1146114921758614E-002
 Born           2   3.1341139475200802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5332858848436062     
 Born           1   2.1913002430036788E-002
 Born           2   3.3476635412307320E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.92290405083224     
 Born           1   1.7108645418764761E-002
 Born           2   1.9905873836013704E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4989367988083355     
 Born           1   2.1913002430039196E-002
 Born           2   3.3476635379600044E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5276670706122943     
 Born           1   2.1146114921750277E-002
 Born           2   3.1341139476419689E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2956844277081112     
 Born           1   2.1146114921742711E-002
 Born           2   3.1341139462973048E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0609529181613242     
 Born           1   2.1146114921776857E-002
 Born           2   3.1341139443534665E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5332858848436715     
 Born           1   2.1913002430038610E-002
 Born           2   3.3476635390893907E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5914166159453496     
 Born           1   2.1146114921751172E-002
 Born           2   3.1341139452796218E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0609529181565156     
 Born           1   2.1146114921740497E-002
 Born           2   3.1341139460347821E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5914166145866204     
 Born           1   2.1913002430032375E-002
 Born           2   3.3476635393496480E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5276670706125248     
 Born           1   2.1146114921769227E-002
 Born           2   3.1341139447672942E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0609529181601713     
 Born           1   2.1146114921744345E-002
 Born           2   3.1341139448330816E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2956844277083466     
 Born           1   2.1146114921758614E-002
 Born           2   3.1341139475200802E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5332858848436062     
 Born           1   2.1913002430036788E-002
 Born           2   3.3476635412307320E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.193404137868352     
 Born           1   1.7611543424330724E-002
 Born           2   2.0684252566941828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3862116460886744     
 Born           1   2.2555779429226378E-002
 Born           2   3.4810387625819491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5574350852740970     
 Born           1   2.1764697237202098E-002
 Born           2   3.2585263409298253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2436567843847892     
 Born           1   2.1764697237191714E-002
 Born           2   3.2585263412714886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1206562420253778     
 Born           1   2.1764697237175890E-002
 Born           2   3.2585263430306696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5632212007639796     
 Born           1   2.2555779429203945E-002
 Born           2   3.4810387657123660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4873635707807384     
 Born           1   2.1764697237188140E-002
 Born           2   3.2585263413993696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1206562420204822     
 Born           1   2.1764697237177302E-002
 Born           2   3.2585263396271476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4873635696245433     
 Born           1   2.2555779429214766E-002
 Born           2   3.4810387642370271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5574350852743346     
 Born           1   2.1764697237199308E-002
 Born           2   3.2585263419279574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1206562420242046     
 Born           1   2.1764697237172538E-002
 Born           2   3.2585263402519123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2436567843850117     
 Born           1   2.1764697237186246E-002
 Born           2   3.2585263419720329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5632212007639161     
 Born           1   2.2555779429191531E-002
 Born           2   3.4810387657782516E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.03166518916953     
 Born           1   1.7611543424330724E-002
 Born           2   2.0684252566941828E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7241264525227891     
 Born           1   2.2555779429226378E-002
 Born           2   3.4810387625819491E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5574350852740970     
 Born           1   2.1764697237202098E-002
 Born           2   3.2585263409298253E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2436567843847892     
 Born           1   2.1764697237191714E-002
 Born           2   3.2585263412714886E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1206562420253778     
 Born           1   2.1764697237175890E-002
 Born           2   3.2585263430306696E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5632212007639796     
 Born           1   2.2555779429203945E-002
 Born           2   3.4810387657123660E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4873635707807384     
 Born           1   2.1764697237188140E-002
 Born           2   3.2585263413993696E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1206562420204822     
 Born           1   2.1764697237177302E-002
 Born           2   3.2585263396271476E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4873635696245433     
 Born           1   2.2555779429214766E-002
 Born           2   3.4810387642370271E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5574350852743346     
 Born           1   2.1764697237199308E-002
 Born           2   3.2585263419279574E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1206562420242046     
 Born           1   2.1764697237172538E-002
 Born           2   3.2585263402519123E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2436567843850117     
 Born           1   2.1764697237186246E-002
 Born           2   3.2585263419720329E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5632212007639161     
 Born           1   2.2555779429191531E-002
 Born           2   3.4810387657782516E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.708832296716292     
 Born           1   1.8191583038543346E-002
 Born           2   2.1578140987313786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6294355139605479     
 Born           1   2.3297685977045769E-002
 Born           2   3.6342149961787270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5933270317703805     
 Born           1   2.2478718960129186E-002
 Born           2   3.4014148856061270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2514891580283249     
 Born           1   2.2478718960114961E-002
 Born           2   3.4014148842425964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1926326474093463     
 Born           1   2.2478718960133363E-002
 Born           2   3.4014148825331890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5993056681438764     
 Born           1   2.3297685977038084E-002
 Born           2   3.6342149967199465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4979152697247207     
 Born           1   2.2478718960100844E-002
 Born           2   3.4014148844460015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1926326474043334     
 Born           1   2.2478718960118420E-002
 Born           2   3.4014148842964107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4979998598459243     
 Born           1   2.3297685977046508E-002
 Born           2   3.6342149947862231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5933270317706230     
 Born           1   2.2478718960120360E-002
 Born           2   3.4014148827383417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1926326474081437     
 Born           1   2.2478718960103890E-002
 Born           2   3.4014148842504866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2514891580275140     
 Born           1   2.2478718960140292E-002
 Born           2   3.4014148835138018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5993056681438103     
 Born           1   2.3297685977025463E-002
 Born           2   3.6342149963700175E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.79679913052280     
 Born           1   1.8191583038543346E-002
 Born           2   2.1578140987313786E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9528747746784072     
 Born           1   2.3297685977045769E-002
 Born           2   3.6342149961787270E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5933270317703805     
 Born           1   2.2478718960129186E-002
 Born           2   3.4014148856061270E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2514891580283249     
 Born           1   2.2478718960114961E-002
 Born           2   3.4014148842425964E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1926326474093463     
 Born           1   2.2478718960133363E-002
 Born           2   3.4014148825331890E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5993056681438764     
 Born           1   2.3297685977038084E-002
 Born           2   3.6342149967199465E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4979152697247207     
 Born           1   2.2478718960100844E-002
 Born           2   3.4014148844460015E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1926326474043334     
 Born           1   2.2478718960118420E-002
 Born           2   3.4014148842964107E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4979998598459243     
 Born           1   2.3297685977046508E-002
 Born           2   3.6342149947862231E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5933270317706230     
 Born           1   2.2478718960120360E-002
 Born           2   3.4014148827383417E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1926326474081437     
 Born           1   2.2478718960103890E-002
 Born           2   3.4014148842504866E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2514891580275140     
 Born           1   2.2478718960140292E-002
 Born           2   3.4014148835138018E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5993056681438103     
 Born           1   2.3297685977025463E-002
 Born           2   3.6342149963700175E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.609537500713259     
 Born           1   1.8848497413477851E-002
 Born           2   2.2589974472125744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8563177396749131     
 Born           1   2.4139155358216462E-002
 Born           2   3.8077547075598129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6349201423246269     
 Born           1   2.3288575010694181E-002
 Born           2   3.5632993119258414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2877072040492763     
 Born           1   2.3288575010694309E-002
 Born           2   3.5632993116479549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2760365181952888     
 Born           1   2.3288575010697893E-002
 Born           2   3.5632993116745403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6411164391055393     
 Born           1   2.4139155358206987E-002
 Born           2   3.8077547075599403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5701684215387965     
 Born           1   2.3288575010674231E-002
 Born           2   3.5632993126106817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2760365181901472     
 Born           1   2.3288575010677045E-002
 Born           2   3.5632993126711728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5702565677896683     
 Born           1   2.4139155358211151E-002
 Born           2   3.8077547069791501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6349201423248725     
 Born           1   2.3288575010701685E-002
 Born           2   3.5632993107894477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2760365181940632     
 Born           1   2.3288575010687085E-002
 Born           2   3.5632993113722037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2877072040484361     
 Born           1   2.3288575010701147E-002
 Born           2   3.5632993109877829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6411164391054731     
 Born           1   2.4139155358233338E-002
 Born           2   3.8077547065798805E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.05968959953566     
 Born           1   1.8848497413477851E-002
 Born           2   2.2589974472125744E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1609444370473812     
 Born           1   2.4139155358216462E-002
 Born           2   3.8077547075598129E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6349201423246269     
 Born           1   2.3288575010694181E-002
 Born           2   3.5632993119258414E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2877072040492763     
 Born           1   2.3288575010694309E-002
 Born           2   3.5632993116479549E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2760365181952888     
 Born           1   2.3288575010697893E-002
 Born           2   3.5632993116745403E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6411164391055393     
 Born           1   2.4139155358206987E-002
 Born           2   3.8077547075599403E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5701684215387965     
 Born           1   2.3288575010674231E-002
 Born           2   3.5632993126106817E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2760365181901472     
 Born           1   2.3288575010677045E-002
 Born           2   3.5632993126711728E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5702565677896683     
 Born           1   2.4139155358211151E-002
 Born           2   3.8077547069791501E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6349201423248725     
 Born           1   2.3288575010701685E-002
 Born           2   3.5632993107894477E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2760365181940632     
 Born           1   2.3288575010687085E-002
 Born           2   3.5632993113722037E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2877072040484361     
 Born           1   2.3288575010701147E-002
 Born           2   3.5632993109877829E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6411164391054731     
 Born           1   2.4139155358233338E-002
 Born           2   3.8077547065798805E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.930301939688956     
 Born           1   1.9573840739068166E-002
 Born           2   2.3712063771764727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0838078480535689     
 Born           1   2.5070773326417946E-002
 Born           2   4.0006117299946065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6808061902910545     
 Born           1   2.4185163032082447E-002
 Born           2   3.7431949052196539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3276634202111564     
 Born           1   2.4185163032079213E-002
 Born           2   3.7431949038699598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3680487292493160     
 Born           1   2.4185163032093424E-002
 Born           2   3.7431949050929703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6872426157004470     
 Born           1   2.5070773326432587E-002
 Born           2   4.0006117292508594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6498791456121822     
 Born           1   2.4185163032069495E-002
 Born           2   3.7431949043523938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3680487292440358     
 Born           1   2.4185163032069031E-002
 Born           2   3.7431949036995957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6499712175224897     
 Born           1   2.5070773326425183E-002
 Born           2   4.0006117298779139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6808061902913050     
 Born           1   2.4185163032099430E-002
 Born           2   3.7431949051015030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3680487292480619     
 Born           1   2.4185163032076892E-002
 Born           2   3.7431949039209864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3276634202102704     
 Born           1   2.4185163032086388E-002
 Born           2   3.7431949053589793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6872426157003746     
 Born           1   2.5070773326448564E-002
 Born           2   4.0006117277061275E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.37480187387655     
 Born           1   1.9573840739068166E-002
 Born           2   2.3712063771764727E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3138408003344413     
 Born           1   2.5070773326417946E-002
 Born           2   4.0006117299946065E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6808061902910545     
 Born           1   2.4185163032082447E-002
 Born           2   3.7431949052196539E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3276634202111564     
 Born           1   2.4185163032079213E-002
 Born           2   3.7431949038699598E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3680487292493160     
 Born           1   2.4185163032093424E-002
 Born           2   3.7431949050929703E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6872426157004470     
 Born           1   2.5070773326432587E-002
 Born           2   4.0006117292508594E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6498791456121822     
 Born           1   2.4185163032069495E-002
 Born           2   3.7431949043523938E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3680487292440358     
 Born           1   2.4185163032069031E-002
 Born           2   3.7431949036995957E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6499712175224897     
 Born           1   2.5070773326425183E-002
 Born           2   4.0006117298779139E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6808061902913050     
 Born           1   2.4185163032099430E-002
 Born           2   3.7431949051015030E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3680487292480619     
 Born           1   2.4185163032076892E-002
 Born           2   3.7431949039209864E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3276634202102704     
 Born           1   2.4185163032086388E-002
 Born           2   3.7431949053589793E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6872426157003746     
 Born           1   2.5070773326448564E-002
 Born           2   4.0006117277061275E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.220033976815607     
 Born           1   2.0346182020347315E-002
 Born           2   2.4920035481194804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7326229972314726     
 Born           1   2.6067395995311708E-002
 Born           2   4.2090580098615728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7281241334013386     
 Born           1   2.5144216102058019E-002
 Born           2   3.9376102665384010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3688737299515195     
 Born           1   2.5144216102039589E-002
 Born           2   3.9376102661559298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4629404168270135     
 Born           1   2.5144216102053585E-002
 Born           2   3.9376102654724033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7348163770287357     
 Born           1   2.6067395995323678E-002
 Born           2   4.2090580076534236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7320850935471679     
 Born           1   2.5144216102035544E-002
 Born           2   3.9376102647517050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4629404168215858     
 Born           1   2.5144216102063674E-002
 Born           2   3.9376102642751446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7321813640449628     
 Born           1   2.6067395995319393E-002
 Born           2   4.2090580084617431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7281241334015962     
 Born           1   2.5144216102061658E-002
 Born           2   3.9376102648987465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4629404168257283     
 Born           1   2.5144216102054626E-002
 Born           2   3.9376102645449531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3688737299505909     
 Born           1   2.5144216102043929E-002
 Born           2   3.9376102664554135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7348163770286638     
 Born           1   2.6067395995303569E-002
 Born           2   4.2090580093250892E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.92009647892553     
 Born           1   2.0346182020347315E-002
 Born           2   2.4920035481194804E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7326229972314726     
 Born           1   2.6067395995311708E-002
 Born           2   4.2090580098615728E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7281241334013386     
 Born           1   2.5144216102058019E-002
 Born           2   3.9376102665384010E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3688737299515195     
 Born           1   2.5144216102039589E-002
 Born           2   3.9376102661559298E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4629404168270135     
 Born           1   2.5144216102053585E-002
 Born           2   3.9376102654724033E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7348163770287357     
 Born           1   2.6067395995323678E-002
 Born           2   4.2090580076534236E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7320850935471679     
 Born           1   2.5144216102035544E-002
 Born           2   3.9376102647517050E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4629404168215858     
 Born           1   2.5144216102063674E-002
 Born           2   3.9376102642751446E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7321813640449628     
 Born           1   2.6067395995319393E-002
 Born           2   4.2090580084617431E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7281241334015962     
 Born           1   2.5144216102061658E-002
 Born           2   3.9376102648987465E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4629404168257283     
 Born           1   2.5144216102054626E-002
 Born           2   3.9376102645449531E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3688737299505909     
 Born           1   2.5144216102043929E-002
 Born           2   3.9376102664554135E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7348163770286638     
 Born           1   2.6067395995303569E-002
 Born           2   4.2090580093250892E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.143597631308687     
 Born           1   2.1125974432807539E-002
 Born           2   2.6165320267000600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4389429931393254     
 Born           1   2.7081736271006657E-002
 Born           2   4.4254418262033020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7721266663406028     
 Born           1   2.6120126591968780E-002
 Born           2   4.1393884495848411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4072151977613543     
 Born           1   2.6120126591958642E-002
 Born           2   4.1393884493933250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5512044469073736     
 Born           1   2.6120126591986009E-002
 Born           2   4.1393884488251041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7790778949067514     
 Born           1   2.7081736270995967E-002
 Born           2   4.4254418284604212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8085510693321991     
 Born           1   2.6120126591968194E-002
 Born           2   4.1393884487260717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5512044469018038     
 Born           1   2.6120126591950343E-002
 Born           2   4.1393884494167004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8086516276916136     
 Born           1   2.7081736271014959E-002
 Born           2   4.4254418266451998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7721266663408661     
 Born           1   2.6120126591973561E-002
 Born           2   4.1393884509797580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5512044469060626     
 Born           1   2.6120126591950864E-002
 Born           2   4.1393884505631405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4072151977603777     
 Born           1   2.6120126591975806E-002
 Born           2   4.1393884496618940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7790778949066768     
 Born           1   2.7081736270987311E-002
 Born           2   4.4254418278467933E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.45386442536869     
 Born           1   2.1125974432807539E-002
 Born           2   2.6165320267000600E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4389429931393254     
 Born           1   2.7081736271006657E-002
 Born           2   4.4254418262033020E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7721266663406028     
 Born           1   2.6120126591968780E-002
 Born           2   4.1393884495848411E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4072151977613543     
 Born           1   2.6120126591958642E-002
 Born           2   4.1393884493933250E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5512044469073736     
 Born           1   2.6120126591986009E-002
 Born           2   4.1393884488251041E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7790778949067514     
 Born           1   2.7081736270995967E-002
 Born           2   4.4254418284604212E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8085510693321991     
 Born           1   2.6120126591968194E-002
 Born           2   4.1393884487260717E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5512044469018038     
 Born           1   2.6120126591950343E-002
 Born           2   4.1393884494167004E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8086516276916136     
 Born           1   2.7081736271014959E-002
 Born           2   4.4254418266451998E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7721266663408661     
 Born           1   2.6120126591973561E-002
 Born           2   4.1393884509797580E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5512044469060626     
 Born           1   2.6120126591950864E-002
 Born           2   4.1393884505631405E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4072151977603777     
 Born           1   2.6120126591975806E-002
 Born           2   4.1393884496618940E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7790778949066768     
 Born           1   2.7081736270987311E-002
 Born           2   4.4254418278467933E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.201089104451242     
 Born           1   2.1852738462950765E-002
 Born           2   2.7370043801830131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1617762085663568     
 Born           1   2.8040459137861386E-002
 Born           2   4.6372750275995461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8060820771975532     
 Born           1   2.7042192875241264E-002
 Born           2   4.3368565740329843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4368401724917090     
 Born           1   2.7042192875229430E-002
 Born           2   4.3368565731507582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6193581660818079     
 Born           1   2.7042192875260378E-002
 Born           2   4.3368565728115702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8132762281495309     
 Born           1   2.8040459137846745E-002
 Born           2   4.6372750303007918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8675981101186805     
 Born           1   2.7042192875225055E-002
 Born           2   4.3368565738919350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6193581660761147     
 Born           1   2.7042192875221645E-002
 Born           2   4.3368565724133611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8677027583637420     
 Born           1   2.8040459137852528E-002
 Born           2   4.6372750307198983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8060820771978174     
 Born           1   2.7042192875244515E-002
 Born           2   4.3368565721366815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6193581660804739     
 Born           1   2.7042192875217544E-002
 Born           2   4.3368565729325726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4368401724906921     
 Born           1   2.7042192875254417E-002
 Born           2   4.3368565719865351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8132762281494554     
 Born           1   2.8040459137847789E-002
 Born           2   4.6372750309031081E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.40621916164616     
 Born           1   2.1852738462950765E-002
 Born           2   2.7370043801830131E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1617762085663568     
 Born           1   2.8040459137861386E-002
 Born           2   4.6372750275995461E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8060820771975532     
 Born           1   2.7042192875241264E-002
 Born           2   4.3368565740329843E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4368401724917090     
 Born           1   2.7042192875229430E-002
 Born           2   4.3368565731507582E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6193581660818079     
 Born           1   2.7042192875260378E-002
 Born           2   4.3368565728115702E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8132762281495309     
 Born           1   2.8040459137846745E-002
 Born           2   4.6372750303007918E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8675981101186805     
 Born           1   2.7042192875225055E-002
 Born           2   4.3368565738919350E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6193581660761147     
 Born           1   2.7042192875221645E-002
 Born           2   4.3368565724133611E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8677027583637420     
 Born           1   2.8040459137852528E-002
 Born           2   4.6372750307198983E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8060820771978174     
 Born           1   2.7042192875244515E-002
 Born           2   4.3368565721366815E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6193581660804739     
 Born           1   2.7042192875217544E-002
 Born           2   4.3368565729325726E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4368401724906921     
 Born           1   2.7042192875254417E-002
 Born           2   4.3368565719865351E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8132762281494554     
 Born           1   2.8040459137847789E-002
 Born           2   4.6372750309031081E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.612606446364410     
 Born           1   2.2449218151890368E-002
 Born           2   2.8430633245303308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8360079882659086     
 Born           1   2.8848309288651133E-002
 Born           2   4.8276230820332706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8219859245607726     
 Born           1   2.7818612405171719E-002
 Born           2   4.5141936253433851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4507937167824339     
 Born           1   2.7818612405156998E-002
 Born           2   4.5141936250490716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6513679002410022     
 Born           1   2.7818612405209366E-002
 Born           2   4.5141936241843283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8293821439536262     
 Born           1   2.8848309288672849E-002
 Born           2   4.8276230823075399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8953373359238901     
 Born           1   2.7818612405167059E-002
 Born           2   4.5141936253770462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6513679002352237     
 Born           1   2.7818612405168412E-002
 Born           2   4.5141936238788895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8954454995584316     
 Born           1   2.8848309288671926E-002
 Born           2   4.8276230818851333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8219859245610417     
 Born           1   2.7818612405190502E-002
 Born           2   4.5141936242543420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6513679002396451     
 Born           1   2.7818612405179039E-002
 Born           2   4.5141936236681281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4507937167813707     
 Born           1   2.7818612405197032E-002
 Born           2   4.5141936234440120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8293821439535494     
 Born           1   2.8848309288657337E-002
 Born           2   4.8276230834448164E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.20497460852982     
 Born           1   2.2449218151890368E-002
 Born           2   2.8430633245303308E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8360079882659086     
 Born           1   2.8848309288651133E-002
 Born           2   4.8276230820332706E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8219859245607726     
 Born           1   2.7818612405171719E-002
 Born           2   4.5141936253433851E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4507937167824339     
 Born           1   2.7818612405156998E-002
 Born           2   4.5141936250490716E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6513679002410022     
 Born           1   2.7818612405209366E-002
 Born           2   4.5141936241843283E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8293821439536262     
 Born           1   2.8848309288672849E-002
 Born           2   4.8276230823075399E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8953373359238901     
 Born           1   2.7818612405167059E-002
 Born           2   4.5141936253770462E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6513679002352237     
 Born           1   2.7818612405168412E-002
 Born           2   4.5141936238788895E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8954454995584316     
 Born           1   2.8848309288671926E-002
 Born           2   4.8276230818851333E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8219859245610417     
 Born           1   2.7818612405190502E-002
 Born           2   4.5141936242543420E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6513679002396451     
 Born           1   2.7818612405179039E-002
 Born           2   4.5141936236681281E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4507937167813707     
 Born           1   2.7818612405197032E-002
 Born           2   4.5141936234440120E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8293821439535494     
 Born           1   2.8848309288657337E-002
 Born           2   4.8276230834448164E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.396485544377022     
 Born           1   2.2836974949631019E-002
 Born           2   2.9236471660506319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3820992891486963     
 Born           1   2.9405930690851869E-002
 Born           2   4.9778977699926448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8124613366086928     
 Born           1   2.8353671724607624E-002
 Born           2   4.6540431759954827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4426636999882101     
 Born           1   2.8353671724590399E-002
 Born           2   4.6540431761908288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6324542517103122     
 Born           1   2.8353671724604877E-002
 Born           2   4.6540431752348898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8199931157580043     
 Born           1   2.9405930690842602E-002
 Born           2   4.9778977697931157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8789661057888569     
 Born           1   2.8353671724590499E-002
 Born           2   4.6540431761712468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6324542517044955     
 Born           1   2.8353671724595457E-002
 Born           2   4.6540431751232014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8790768124925448     
 Born           1   2.9405930690824734E-002
 Born           2   4.9778977698500085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8124613366089619     
 Born           1   2.8353671724621662E-002
 Born           2   4.6540431745138913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6324542517089506     
 Born           1   2.8353671724594087E-002
 Born           2   4.6540431754239360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4426636999871199     
 Born           1   2.8353671724617301E-002
 Born           2   4.6540431748165253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8199931157579252     
 Born           1   2.9405930690840604E-002
 Born           2   4.9778977691297594E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.85872277057285     
 Born           1   2.2836974949631019E-002
 Born           2   2.9236471660506319E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3820992891486963     
 Born           1   2.9405930690851869E-002
 Born           2   4.9778977699926448E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8124613366086928     
 Born           1   2.8353671724607624E-002
 Born           2   4.6540431759954827E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4426636999882101     
 Born           1   2.8353671724590399E-002
 Born           2   4.6540431761908288E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6324542517103122     
 Born           1   2.8353671724604877E-002
 Born           2   4.6540431752348898E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8199931157580043     
 Born           1   2.9405930690842602E-002
 Born           2   4.9778977697931157E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8789661057888569     
 Born           1   2.8353671724590499E-002
 Born           2   4.6540431761712468E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6324542517044955     
 Born           1   2.8353671724595457E-002
 Born           2   4.6540431751232014E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8790768124925448     
 Born           1   2.9405930690824734E-002
 Born           2   4.9778977698500085E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8124613366089619     
 Born           1   2.8353671724621662E-002
 Born           2   4.6540431745138913E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6324542517089506     
 Born           1   2.8353671724594087E-002
 Born           2   4.6540431754239360E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4426636999871199     
 Born           1   2.8353671724617301E-002
 Born           2   4.6540431748165253E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8199931157579252     
 Born           1   2.9405930690840604E-002
 Born           2   4.9778977691297594E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.613222891055059     
 Born           1   2.2961980614018138E-002
 Born           2   2.9703223520089353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7304123958566091     
 Born           1   2.9640600862973623E-002
 Born           2   5.0731394059298348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7735438653373552     
 Born           1   2.8577374806536784E-002
 Born           2   4.7424500109066944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4089999732536973     
 Born           1   2.8577374806518573E-002
 Born           2   4.7424500101413682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5546698187880601     
 Born           1   2.8577374806532468E-002
 Born           2   4.7424500106977605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7811261885194316     
 Born           1   2.9640600862974962E-002
 Born           2   5.0731394060514003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8115995584950948     
 Born           1   2.8577374806512599E-002
 Born           2   4.7424500110460055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5546698187822807     
 Born           1   2.8577374806499783E-002
 Born           2   4.7424500109242713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8117115367130596     
 Born           1   2.9640600862962704E-002
 Born           2   5.0731394062679812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7735438653376221     
 Born           1   2.8577374806536441E-002
 Born           2   4.7424500104910072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5546698187867101     
 Born           1   2.8577374806500942E-002
 Born           2   4.7424500100585176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4089999732525720     
 Born           1   2.8577374806531324E-002
 Born           2   4.7424500106009541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7811261885193548     
 Born           1   2.9640600862969782E-002
 Born           2   5.0731394058926026E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.60782266524825     
 Born           1   2.2961980614018138E-002
 Born           2   2.9703223520089353E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7304123958566091     
 Born           1   2.9640600862973623E-002
 Born           2   5.0731394059298348E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7735438653373552     
 Born           1   2.8577374806536784E-002
 Born           2   4.7424500109066944E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4089999732536973     
 Born           1   2.8577374806518573E-002
 Born           2   4.7424500101413682E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5546698187880601     
 Born           1   2.8577374806532468E-002
 Born           2   4.7424500106977605E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7811261885194316     
 Born           1   2.9640600862974962E-002
 Born           2   5.0731394060514003E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8115995584950948     
 Born           1   2.8577374806512599E-002
 Born           2   4.7424500110460055E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5546698187822807     
 Born           1   2.8577374806499783E-002
 Born           2   4.7424500109242713E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8117115367130596     
 Born           1   2.9640600862962704E-002
 Born           2   5.0731394062679812E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7735438653376221     
 Born           1   2.8577374806536441E-002
 Born           2   4.7424500104910072E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5546698187867101     
 Born           1   2.8577374806500942E-002
 Born           2   4.7424500100585176E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4089999732525720     
 Born           1   2.8577374806531324E-002
 Born           2   4.7424500106009541E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7811261885193548     
 Born           1   2.9640600862969782E-002
 Born           2   5.0731394058926026E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.704032519229315     
 Born           1   2.2818446630648425E-002
 Born           2   2.9806400734817053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8502762829103823     
 Born           1   2.9536779548747113E-002
 Born           2   5.1076936808773124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7069961192636161     
 Born           1   2.8474874100246038E-002
 Born           2   4.7741613885309972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3513261546779338     
 Born           1   2.8474874100242128E-002
 Born           2   4.7741613877838667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4215363501232376     
 Born           1   2.8474874100259080E-002
 Born           2   4.7741613867268238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7145405005876615     
 Born           1   2.9536779548750777E-002
 Born           2   5.1076936815864077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6962875460293887     
 Born           1   2.8474874100242128E-002
 Born           2   4.7741613870933790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4215363501175480     
 Born           1   2.8474874100228840E-002
 Born           2   4.7741613885670578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6963994453726130     
 Born           1   2.9536779548751523E-002
 Born           2   5.1076936801819302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7069961192638772     
 Born           1   2.8474874100253730E-002
 Born           2   4.7741613883519853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4215363501219009     
 Born           1   2.8474874100239883E-002
 Born           2   4.7741613873794302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3513261546767956     
 Born           1   2.8474874100259711E-002
 Born           2   4.7741613882249812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7145405005875851     
 Born           1   2.9536779548748157E-002
 Born           2   5.1076936805787353E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.23281302875262     
 Born           1   2.2818446630648425E-002
 Born           2   2.9806400734817053E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8502762829103823     
 Born           1   2.9536779548747113E-002
 Born           2   5.1076936808773124E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7069961192636161     
 Born           1   2.8474874100246038E-002
 Born           2   4.7741613885309972E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3513261546779338     
 Born           1   2.8474874100242128E-002
 Born           2   4.7741613877838667E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4215363501232376     
 Born           1   2.8474874100259080E-002
 Born           2   4.7741613867268238E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7145405005876615     
 Born           1   2.9536779548750777E-002
 Born           2   5.1076936815864077E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6962875460293887     
 Born           1   2.8474874100242128E-002
 Born           2   4.7741613870933790E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4215363501175480     
 Born           1   2.8474874100228840E-002
 Born           2   4.7741613885670578E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6963994453726130     
 Born           1   2.9536779548751523E-002
 Born           2   5.1076936801819302E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7069961192638772     
 Born           1   2.8474874100253730E-002
 Born           2   4.7741613883519853E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4215363501219009     
 Born           1   2.8474874100239883E-002
 Born           2   4.7741613873794302E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3513261546767956     
 Born           1   2.8474874100259711E-002
 Born           2   4.7741613882249812E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7145405005875851     
 Born           1   2.9536779548748157E-002
 Born           2   5.1076936805787353E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.712390687864200     
 Born           1   2.2455009299777472E-002
 Born           2   2.9593670812707383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7641724174224755     
 Born           1   2.9146942593186516E-002
 Born           2   5.0878001942222001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6205148691091358     
 Born           1   2.8096883127461204E-002
 Born           2   4.7550390798404241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2763214063991097     
 Born           1   2.8096883127439069E-002
 Born           2   4.7550390808695610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2484616651121332     
 Born           1   2.8096883127465930E-002
 Born           2   4.7550390799100068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6279470987842815     
 Born           1   2.9146942593183872E-002
 Born           2   5.0878001942515887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5463760040173034     
 Born           1   2.8096883127440839E-002
 Born           2   4.7550390804802667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2484616651065945     
 Born           1   2.8096883127444985E-002
 Born           2   4.7550390802075526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5464866626537894     
 Born           1   2.9146942593180392E-002
 Born           2   5.0878001949600932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6205148691093907     
 Born           1   2.8096883127464310E-002
 Born           2   4.7550390806112119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2484616651108391     
 Born           1   2.8096883127441945E-002
 Born           2   4.7550390800657064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2763214063979764     
 Born           1   2.8096883127464035E-002
 Born           2   4.7550390806486338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6279470987842060     
 Born           1   2.9146942593177655E-002
 Born           2   5.0878001952088166E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.70221264173540     
 Born           1   2.2455009299777472E-002
 Born           2   2.9593670812707383E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7641724174224755     
 Born           1   2.9146942593186516E-002
 Born           2   5.0878001942222001E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6205148691091358     
 Born           1   2.8096883127461204E-002
 Born           2   4.7550390798404241E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2763214063991097     
 Born           1   2.8096883127439069E-002
 Born           2   4.7550390808695610E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2484616651121332     
 Born           1   2.8096883127465930E-002
 Born           2   4.7550390799100068E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6279470987842815     
 Born           1   2.9146942593183872E-002
 Born           2   5.0878001942515887E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5463760040173034     
 Born           1   2.8096883127440839E-002
 Born           2   4.7550390804802667E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2484616651065945     
 Born           1   2.8096883127444985E-002
 Born           2   4.7550390802075526E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5464866626537894     
 Born           1   2.9146942593180392E-002
 Born           2   5.0878001949600932E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6205148691093907     
 Born           1   2.8096883127464310E-002
 Born           2   4.7550390806112119E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2484616651108391     
 Born           1   2.8096883127441945E-002
 Born           2   4.7550390800657064E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2763214063979764     
 Born           1   2.8096883127464035E-002
 Born           2   4.7550390806486338E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6279470987842060     
 Born           1   2.9146942593177655E-002
 Born           2   5.0878001952088166E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.249991238017572     
 Born           1   2.1958351626250910E-002
 Born           2   2.9167133507057023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5363755627746460     
 Born           1   2.8574490560696539E-002
 Born           2   5.0292884644377540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5255042871277968     
 Born           1   2.7543172265063292E-002
 Born           2   4.6998996887156956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1938877125992731     
 Born           1   2.7543172265038725E-002
 Born           2   4.6998996889492450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0582815868820896     
 Born           1   2.7543172265067646E-002
 Born           2   4.6998996890662650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5327776323870350     
 Born           1   2.8574490560681814E-002
 Born           2   5.0292884651753246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3816454633353894     
 Born           1   2.7543172265045442E-002
 Born           2   4.6998996888201240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0582815868767064     
 Born           1   2.7543172265044321E-002
 Born           2   4.6998996890457430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3817541131135407     
 Born           1   2.8574490560695061E-002
 Born           2   5.0292884644674124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5255042871280433     
 Born           1   2.7543172265062681E-002
 Born           2   4.6998996889307770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0582815868808266     
 Born           1   2.7543172265042309E-002
 Born           2   4.6998996897763442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1938877125981526     
 Born           1   2.7543172265061575E-002
 Born           2   4.6998996893842547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5327776323869617     
 Born           1   2.8574490560691258E-002
 Born           2   5.0292884649699801E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.31426326430267     
 Born           1   2.1958351626250910E-002
 Born           2   2.9167133507057023E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5363755627746460     
 Born           1   2.8574490560696539E-002
 Born           2   5.0292884644377540E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5255042871277968     
 Born           1   2.7543172265063292E-002
 Born           2   4.6998996887156956E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1938877125992731     
 Born           1   2.7543172265038725E-002
 Born           2   4.6998996889492450E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0582815868820896     
 Born           1   2.7543172265067646E-002
 Born           2   4.6998996890662650E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5327776323870350     
 Born           1   2.8574490560681814E-002
 Born           2   5.0292884651753246E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3816454633353894     
 Born           1   2.7543172265045442E-002
 Born           2   4.6998996888201240E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0582815868767064     
 Born           1   2.7543172265044321E-002
 Born           2   4.6998996890457430E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3817541131135407     
 Born           1   2.8574490560695061E-002
 Born           2   5.0292884644674124E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5255042871280433     
 Born           1   2.7543172265062681E-002
 Born           2   4.6998996889307770E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0582815868808266     
 Born           1   2.7543172265042309E-002
 Born           2   4.6998996897763442E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1938877125981526     
 Born           1   2.7543172265061575E-002
 Born           2   4.6998996893842547E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5327776323869617     
 Born           1   2.8574490560691258E-002
 Born           2   5.0292884649699801E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.197209662199398     
 Born           1   2.1425793802136817E-002
 Born           2   2.8648733452069381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2497885606450509     
 Born           1   2.7940709112160945E-002
 Born           2   4.9521136997080281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4338509919249844     
 Born           1   2.6930707787138762E-002
 Born           2   4.6274053268682025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1143489547907137     
 Born           1   2.6930707787123514E-002
 Born           2   4.6274053263019481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8748013906338628     
 Born           1   2.6930707787141860E-002
 Born           2   4.6274053273116730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4409507567889923     
 Born           1   2.7940709112161215E-002
 Born           2   4.9521136999100197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2227165489975329     
 Born           1   2.6930707787119392E-002
 Born           2   4.6274053271300285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8748013906286634     
 Born           1   2.6930707787114042E-002
 Born           2   4.6274053273070896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2228228933825696     
 Born           1   2.7940709112153059E-002
 Born           2   4.9521137002235859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4338509919252185     
 Born           1   2.6930707787139720E-002
 Born           2   4.6274053266022118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8748013906326433     
 Born           1   2.6930707787124877E-002
 Born           2   4.6274053275403489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1143489547896035     
 Born           1   2.6930707787147849E-002
 Born           2   4.6274053269653301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4409507567889226     
 Born           1   2.7940709112158645E-002
 Born           2   4.9521136990606070E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.86228672336790     
 Born           1   2.1425793802136817E-002
 Born           2   2.8648733452069381E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2497885606450509     
 Born           1   2.7940709112160945E-002
 Born           2   4.9521136997080281E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4338509919249844     
 Born           1   2.6930707787138762E-002
 Born           2   4.6274053268682025E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1143489547907137     
 Born           1   2.6930707787123514E-002
 Born           2   4.6274053263019481E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8748013906338628     
 Born           1   2.6930707787141860E-002
 Born           2   4.6274053273116730E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4409507567889923     
 Born           1   2.7940709112161215E-002
 Born           2   4.9521136999100197E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2227165489975329     
 Born           1   2.6930707787119392E-002
 Born           2   4.6274053271300285E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8748013906286634     
 Born           1   2.6930707787114042E-002
 Born           2   4.6274053273070896E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2228228933825696     
 Born           1   2.7940709112153059E-002
 Born           2   4.9521137002235859E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4338509919252185     
 Born           1   2.6930707787139720E-002
 Born           2   4.6274053266022118E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8748013906326433     
 Born           1   2.6930707787124877E-002
 Born           2   4.6274053275403489E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1143489547896035     
 Born           1   2.6930707787147849E-002
 Born           2   4.6274053269653301E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4409507567889226     
 Born           1   2.7940709112158645E-002
 Born           2   4.9521136990606070E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.375974085520205     
 Born           1   2.0942772392137061E-002
 Born           2   2.8149667582096209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9746237573331982     
 Born           1   2.7355406032386599E-002
 Born           2   4.8751064009415960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3554829760753364     
 Born           1   2.6365353301315918E-002
 Born           2   4.5551581666822386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0463298318669434     
 Born           1   2.6365353301292867E-002
 Born           2   4.5551581672251941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7179060197866516     
 Born           1   2.6365353301313076E-002
 Born           2   4.5551581675470314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3624234219864597     
 Born           1   2.7355406032384108E-002
 Born           2   4.8751064015029532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0868142429780709     
 Born           1   2.6365353301300420E-002
 Born           2   4.5551581670220675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7179060197816067     
 Born           1   2.6365353301295916E-002
 Born           2   4.5551581667503739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0869184189879082     
 Born           1   2.7355406032391522E-002
 Born           2   4.8751064011915514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3554829760755647     
 Born           1   2.6365353301315151E-002
 Born           2   4.5551581671457512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7179060197854650     
 Born           1   2.6365353301294414E-002
 Born           2   4.5551581662839637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0463298318658363     
 Born           1   2.6365353301316338E-002
 Born           2   4.5551581670401954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3624234219863900     
 Born           1   2.7355406032396591E-002
 Born           2   4.8751063995174111E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.23095803211004     
 Born           1   2.0942772392137061E-002
 Born           2   2.8149667582096209E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9746237573331982     
 Born           1   2.7355406032386599E-002
 Born           2   4.8751064009415960E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3554829760753364     
 Born           1   2.6365353301315918E-002
 Born           2   4.5551581666822386E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0463298318669434     
 Born           1   2.6365353301292867E-002
 Born           2   4.5551581672251941E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7179060197866516     
 Born           1   2.6365353301313076E-002
 Born           2   4.5551581675470314E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3624234219864597     
 Born           1   2.7355406032384108E-002
 Born           2   4.8751064015029532E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0868142429780709     
 Born           1   2.6365353301300420E-002
 Born           2   4.5551581670220675E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7179060197816067     
 Born           1   2.6365353301295916E-002
 Born           2   4.5551581667503739E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0869184189879082     
 Born           1   2.7355406032391522E-002
 Born           2   4.8751064011915514E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3554829760755647     
 Born           1   2.6365353301315151E-002
 Born           2   4.5551581671457512E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7179060197854650     
 Born           1   2.6365353301294414E-002
 Born           2   4.5551581662839637E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0463298318658363     
 Born           1   2.6365353301316338E-002
 Born           2   4.5551581670401954E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3624234219863900     
 Born           1   2.7355406032396591E-002
 Born           2   4.8751063995174111E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.360577567018819     
 Born           1   2.0572389099660762E-002
 Born           2   2.7754524871175347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7562792629488779     
 Born           1   2.6901701520942733E-002
 Born           2   4.8129666526608360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2974184691985191     
 Born           1   2.5927223783940329E-002
 Born           2   4.4968948757791955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9959285489687308     
 Born           1   2.5927223783918461E-002
 Born           2   4.4968948761318526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6016538666483395     
 Born           1   2.5927223783938656E-002
 Born           2   4.4968948757486772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3042357900762900     
 Born           1   2.6901701520953902E-002
 Born           2   4.8129666524710620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9861165297884389     
 Born           1   2.5927223783922516E-002
 Born           2   4.4968948755430610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6016538666434013     
 Born           1   2.5927223783917930E-002
 Born           2   4.4968948761541905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9862190072933528     
 Born           1   2.6901701520954308E-002
 Born           2   4.8129666519367699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2974184691987452     
 Born           1   2.5927223783943361E-002
 Born           2   4.4968948758212592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6016538666471858     
 Born           1   2.5927223783927516E-002
 Born           2   4.4968948749589993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9959285489676466     
 Born           1   2.5927223783940176E-002
 Born           2   4.4968948758145791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3042357900762234     
 Born           1   2.6901701520952420E-002
 Born           2   4.8129666527090600E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   590.44105816212959     
 Born           1   2.0572389099660762E-002
 Born           2   2.7754524871175347E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7562792629488779     
 Born           1   2.6901701520942733E-002
 Born           2   4.8129666526608360E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2974184691985191     
 Born           1   2.5927223783940329E-002
 Born           2   4.4968948757791955E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9959285489687308     
 Born           1   2.5927223783918461E-002
 Born           2   4.4968948761318526E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6016538666483395     
 Born           1   2.5927223783938656E-002
 Born           2   4.4968948757486772E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3042357900762900     
 Born           1   2.6901701520953902E-002
 Born           2   4.8129666524710620E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9861165297884389     
 Born           1   2.5927223783922516E-002
 Born           2   4.4968948755430610E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6016538666434013     
 Born           1   2.5927223783917930E-002
 Born           2   4.4968948761541905E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9862190072933528     
 Born           1   2.6901701520954308E-002
 Born           2   4.8129666519367699E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2974184691987452     
 Born           1   2.5927223783943361E-002
 Born           2   4.4968948758212592E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6016538666471858     
 Born           1   2.5927223783927516E-002
 Born           2   4.4968948749589993E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9959285489676466     
 Born           1   2.5927223783940176E-002
 Born           2   4.4968948758145791E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3042357900762234     
 Born           1   2.6901701520952420E-002
 Born           2   4.8129666527090600E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.453386222311806     
 Born           1   2.0354622171015052E-002
 Born           2   2.7518245020792558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6259792479067503     
 Born           1   2.6633309009157963E-002
 Born           2   4.7754350897099419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2639192123887080     
 Born           1   2.5668079967272373E-002
 Born           2   4.4617153231938412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9668489507749600     
 Born           1   2.5668079967251581E-002
 Born           2   4.4617153237757393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5345826132093503     
 Born           1   2.5668079967263769E-002
 Born           2   4.4617153229460319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2706638015568981     
 Born           1   2.6633309009151059E-002
 Born           2   4.7754350895693433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9280192042193227     
 Born           1   2.5668079967251872E-002
 Born           2   4.4617153232441746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5345826132044778     
 Born           1   2.5668079967257878E-002
 Born           2   4.4617153223747827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9281206711171688     
 Born           1   2.6633309009146362E-002
 Born           2   4.7754350897477528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2639192123889282     
 Born           1   2.5668079967276786E-002
 Born           2   4.4617153232074168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5345826132082117     
 Born           1   2.5668079967246418E-002
 Born           2   4.4617153234617042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9668489507738833     
 Born           1   2.5668079967266128E-002
 Born           2   4.4617153232918165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2706638015568332     
 Born           1   2.6633309009153960E-002
 Born           2   4.7754350896133958E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.92091964136159     
 Born           1   2.0354622171015052E-002
 Born           2   2.7518245020792558E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6259792479067503     
 Born           1   2.6633309009157963E-002
 Born           2   4.7754350897099419E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2639192123887080     
 Born           1   2.5668079967272373E-002
 Born           2   4.4617153231938412E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9668489507749600     
 Born           1   2.5668079967251581E-002
 Born           2   4.4617153237757393E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5345826132093503     
 Born           1   2.5668079967263769E-002
 Born           2   4.4617153229460319E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2706638015568981     
 Born           1   2.6633309009151059E-002
 Born           2   4.7754350895693433E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9280192042193227     
 Born           1   2.5668079967251872E-002
 Born           2   4.4617153232441746E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5345826132044778     
 Born           1   2.5668079967257878E-002
 Born           2   4.4617153223747827E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9281206711171688     
 Born           1   2.6633309009146362E-002
 Born           2   4.7754350897477528E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2639192123889282     
 Born           1   2.5668079967276786E-002
 Born           2   4.4617153232074168E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5345826132082117     
 Born           1   2.5668079967246418E-002
 Born           2   4.4617153234617042E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9668489507738833     
 Born           1   2.5668079967266128E-002
 Born           2   4.4617153232918165E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2706638015568332     
 Born           1   2.6633309009153960E-002
 Born           2   4.7754350896133958E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.190776640823799     
 Born           1   1.9475904136117831E-002
 Born           2   2.6541830506760418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0924559115411618     
 Born           1   2.5540251946241418E-002
 Born           2   4.6180967453550839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1324460144720900     
 Born           1   2.4612893348472758E-002
 Born           2   4.3142975601273156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8527123310970226     
 Born           1   2.4612893348462252E-002
 Born           2   4.3142975600335369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2713404567689173     
 Born           1   2.4612893348484554E-002
 Born           2   4.3142975598801114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1388948741391642     
 Born           1   2.5540251946240100E-002
 Born           2   4.6180967447402762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6999971274688304     
 Born           1   2.4612893348460733E-002
 Born           2   4.3142975602802457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2713404567642970     
 Born           1   2.4612893348461069E-002
 Born           2   4.3142975593983408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7000944421513906     
 Born           1   2.5540251946242890E-002
 Born           2   4.6180967447794830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1324460144722970     
 Born           1   2.4612893348480269E-002
 Born           2   4.3142975595076060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2713404567678355     
 Born           1   2.4612893348463324E-002
 Born           2   4.3142975599324018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8527123310959794     
 Born           1   2.4612893348480370E-002
 Born           2   4.3142975607027966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1388948741391016     
 Born           1   2.5540251946245048E-002
 Born           2   4.6180967448238059E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   540.62078302236921     
 Born           1   1.9475904136117831E-002
 Born           2   2.6541830506760418E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0924559115411618     
 Born           1   2.5540251946241418E-002
 Born           2   4.6180967453550839E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1324460144720900     
 Born           1   2.4612893348472758E-002
 Born           2   4.3142975601273156E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8527123310970226     
 Born           1   2.4612893348462252E-002
 Born           2   4.3142975600335369E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2713404567689173     
 Born           1   2.4612893348484554E-002
 Born           2   4.3142975598801114E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1388948741391642     
 Born           1   2.5540251946240100E-002
 Born           2   4.6180967447402762E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6999971274688304     
 Born           1   2.4612893348460733E-002
 Born           2   4.3142975602802457E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2713404567642970     
 Born           1   2.4612893348461069E-002
 Born           2   4.3142975593983408E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7000944421513906     
 Born           1   2.5540251946242890E-002
 Born           2   4.6180967447794830E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1324460144722970     
 Born           1   2.4612893348480269E-002
 Born           2   4.3142975595076060E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2713404567678355     
 Born           1   2.4612893348463324E-002
 Born           2   4.3142975599324018E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8527123310959794     
 Born           1   2.4612893348480370E-002
 Born           2   4.3142975607027966E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1388948741391016     
 Born           1   2.5540251946245048E-002
 Born           2   4.6180967448238059E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.54298455282732     
 Born           1   1.6303892826136413E-002
 Born           2   2.2829917089260447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1905614908723159     
 Born           1   2.1505012240798947E-002
 Born           2   4.0006280359498715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6883115479128246     
 Born           1   2.0719124635922653E-002
 Born           2   3.7362385558778025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4670611392667388     
 Born           1   2.0719124635918025E-002
 Born           2   3.7362385551033637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3819794738341735     
 Born           1   2.0719124635920721E-002
 Born           2   3.7362385557045979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6936684662229724     
 Born           1   2.1505012240801171E-002
 Born           2   4.0006280353789496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9296185445166767     
 Born           1   2.0719124635921293E-002
 Born           2   3.7362385548629636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3819794738304370     
 Born           1   2.0719124635904435E-002
 Born           2   3.7362385555271878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9297001511566818     
 Born           1   2.1505012240799853E-002
 Born           2   4.0006280354428064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6883115479129915     
 Born           1   2.0719124635917702E-002
 Born           2   3.7362385558043241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3819794738333058     
 Born           1   2.0719124635907683E-002
 Born           2   3.7362385549396553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4670611392658479     
 Born           1   2.0719124635926574E-002
 Born           2   3.7362385549883976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6936684662229211     
 Born           1   2.1505012240797688E-002
 Born           2   4.0006280354961275E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.91305301881965     
 Born           1   1.6303892826136413E-002
 Born           2   2.2829917089260447E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1905614908723159     
 Born           1   2.1505012240798947E-002
 Born           2   4.0006280359498715E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6883115479128246     
 Born           1   2.0719124635922653E-002
 Born           2   3.7362385558778025E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4670611392667388     
 Born           1   2.0719124635918025E-002
 Born           2   3.7362385551033637E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3819794738341735     
 Born           1   2.0719124635920721E-002
 Born           2   3.7362385557045979E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6936684662229724     
 Born           1   2.1505012240801171E-002
 Born           2   4.0006280353789496E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9296185445166767     
 Born           1   2.0719124635921293E-002
 Born           2   3.7362385548629636E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3819794738304370     
 Born           1   2.0719124635904435E-002
 Born           2   3.7362385555271878E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9297001511566818     
 Born           1   2.1505012240799853E-002
 Born           2   4.0006280354428064E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6883115479129915     
 Born           1   2.0719124635917702E-002
 Born           2   3.7362385558043241E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3819794738333058     
 Born           1   2.0719124635907683E-002
 Born           2   3.7362385549396553E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4670611392658479     
 Born           1   2.0719124635926574E-002
 Born           2   3.7362385549883976E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6936684662229211     
 Born           1   2.1505012240797688E-002
 Born           2   4.0006280354961275E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.832395081486638     
 Born           1   1.3250277851815418E-002
 Born           2   1.9096232962991368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5386990678958092     
 Born           1   1.7541873192426852E-002
 Born           2   3.3631180397383274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2895140903465372     
 Born           1   1.6896350681945095E-002
 Born           2   3.1397954315606110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1206846395993826     
 Born           1   1.6896350681935419E-002
 Born           2   3.1397954315759382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5832993520112466     
 Born           1   1.6896350681945140E-002
 Born           2   3.1397954317193335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2937859313655611     
 Born           1   1.7541873192424770E-002
 Born           2   3.3631180401689251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2377802074863284     
 Born           1   1.6896350681934676E-002
 Born           2   3.1397954319954879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5832993520083312     
 Born           1   1.6896350681922398E-002
 Born           2   3.1397954320163554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2378458119647537     
 Born           1   1.7541873192426741E-002
 Born           2   3.3631180401601457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2895140903466653     
 Born           1   1.6896350681942805E-002
 Born           2   3.1397954314753256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5832993520105711     
 Born           1   1.6896350681922478E-002
 Born           2   3.1397954320179810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1206846395986607     
 Born           1   1.6896350681940665E-002
 Born           2   3.1397954321334424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2937859313655213     
 Born           1   1.7541873192428149E-002
 Born           2   3.3631180399664476E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.38562086420154     
 Born           1   1.3250277851815418E-002
 Born           2   1.9096232962991368E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5386990678958092     
 Born           1   1.7541873192426852E-002
 Born           2   3.3631180397383274E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2895140903465372     
 Born           1   1.6896350681945095E-002
 Born           2   3.1397954315606110E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1206846395993826     
 Born           1   1.6896350681935419E-002
 Born           2   3.1397954315759382E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5832993520112466     
 Born           1   1.6896350681945140E-002
 Born           2   3.1397954317193335E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2937859313655611     
 Born           1   1.7541873192424770E-002
 Born           2   3.3631180401689251E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2377802074863284     
 Born           1   1.6896350681934676E-002
 Born           2   3.1397954319954879E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5832993520083312     
 Born           1   1.6896350681922398E-002
 Born           2   3.1397954320163554E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2378458119647537     
 Born           1   1.7541873192426741E-002
 Born           2   3.3631180401601457E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2895140903466653     
 Born           1   1.6896350681942805E-002
 Born           2   3.1397954314753256E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5832993520105711     
 Born           1   1.6896350681922478E-002
 Born           2   3.1397954320179810E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1206846395986607     
 Born           1   1.6896350681940665E-002
 Born           2   3.1397954321334424E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2937859313655213     
 Born           1   1.7541873192428149E-002
 Born           2   3.3631180399664476E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.601489426910913     
 Born           1   1.3066823701659153E-002
 Born           2   1.9021987149889398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7029427342810077     
 Born           1   1.7331784185264456E-002
 Born           2   3.3570217482392181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2282107273189811     
 Born           1   1.6692306235390735E-002
 Born           2   3.1337958500953272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0675516650556696     
 Born           1   1.6692306235377971E-002
 Born           2   3.1337958503716151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4606528303047850     
 Born           1   1.6692306235389292E-002
 Born           2   3.1337958502488197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2324427838181213     
 Born           1   1.7331784185268307E-002
 Born           2   3.3570217471651065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1315500483386987     
 Born           1   1.6692306235376729E-002
 Born           2   3.1337958504230130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4606528303019495     
 Born           1   1.6692306235369103E-002
 Born           2   3.1337958511380810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1316155247166759     
 Born           1   1.7331784185264310E-002
 Born           2   3.3570217482893299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2282107273191054     
 Born           1   1.6692306235392366E-002
 Born           2   3.1337958502092273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4606528303041300     
 Born           1   1.6692306235374252E-002
 Born           2   3.1337958503554571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0675516650549388     
 Born           1   1.6692306235391776E-002
 Born           2   3.1337958506046962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2324427838180831     
 Born           1   1.7331784185265767E-002
 Born           2   3.3570217480982095E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.83051345957239     
 Born           1   1.3066823701659153E-002
 Born           2   1.9021987149889398E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7029427342810077     
 Born           1   1.7331784185264456E-002
 Born           2   3.3570217482392181E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2282107273189811     
 Born           1   1.6692306235390735E-002
 Born           2   3.1337958500953272E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0675516650556696     
 Born           1   1.6692306235377971E-002
 Born           2   3.1337958503716151E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4606528303047850     
 Born           1   1.6692306235389292E-002
 Born           2   3.1337958502488197E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2324427838181213     
 Born           1   1.7331784185268307E-002
 Born           2   3.3570217471651065E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1315500483386987     
 Born           1   1.6692306235376729E-002
 Born           2   3.1337958504230130E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4606528303019495     
 Born           1   1.6692306235369103E-002
 Born           2   3.1337958511380810E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1316155247166759     
 Born           1   1.7331784185264310E-002
 Born           2   3.3570217482893299E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2282107273191054     
 Born           1   1.6692306235392366E-002
 Born           2   3.1337958502092273E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4606528303041300     
 Born           1   1.6692306235374252E-002
 Born           2   3.1337958503554571E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0675516650549388     
 Born           1   1.6692306235391776E-002
 Born           2   3.1337958506046962E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2324427838180831     
 Born           1   1.7331784185265767E-002
 Born           2   3.3570217480982095E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.284212026744036     
 Born           1   1.4030629566703472E-002
 Born           2   2.0545375057976928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7981492288365404     
 Born           1   1.8661670962241479E-002
 Born           2   3.6351510657591901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2690833484396216     
 Born           1   1.7971889755478511E-002
 Born           2   3.3933174278736809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1033206084984319     
 Born           1   1.7971889755471343E-002
 Born           2   3.3933174276834888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5428137705418159     
 Born           1   1.7971889755484652E-002
 Born           2   3.3933174279470292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2737310322572255     
 Born           1   1.8661670962236795E-002
 Born           2   3.6351510653501267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2027432490302905     
 Born           1   1.7971889755470736E-002
 Born           2   3.3933174280130795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5428137705387877     
 Born           1   1.7971889755469369E-002
 Born           2   3.3933174278258419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2028159494525923     
 Born           1   1.8661670962241549E-002
 Born           2   3.6351510655718867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2690833484397519     
 Born           1   1.7971889755487979E-002
 Born           2   3.3933174275490444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5428137705411213     
 Born           1   1.7971889755469105E-002
 Born           2   3.3933174274440380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1033206084976135     
 Born           1   1.7971889755486956E-002
 Born           2   3.3933174273268758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2737310322571840     
 Born           1   1.8661670962234103E-002
 Born           2   3.6351510657671176E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.71897214011204     
 Born           1   1.4030629566703472E-002
 Born           2   2.0545375057976928E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7981492288365404     
 Born           1   1.8661670962241479E-002
 Born           2   3.6351510657591901E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2690833484396216     
 Born           1   1.7971889755478511E-002
 Born           2   3.3933174278736809E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1033206084984319     
 Born           1   1.7971889755471343E-002
 Born           2   3.3933174276834888E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5428137705418159     
 Born           1   1.7971889755484652E-002
 Born           2   3.3933174279470292E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2737310322572255     
 Born           1   1.8661670962236795E-002
 Born           2   3.6351510653501267E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2027432490302905     
 Born           1   1.7971889755470736E-002
 Born           2   3.3933174280130795E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5428137705387877     
 Born           1   1.7971889755469369E-002
 Born           2   3.3933174278258419E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2028159494525923     
 Born           1   1.8661670962241549E-002
 Born           2   3.6351510655718867E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2690833484397519     
 Born           1   1.7971889755487979E-002
 Born           2   3.3933174275490444E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5428137705411213     
 Born           1   1.7971889755469105E-002
 Born           2   3.3933174274440380E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1033206084976135     
 Born           1   1.7971889755486956E-002
 Born           2   3.3933174273268758E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2737310322571840     
 Born           1   1.8661670962234103E-002
 Born           2   3.6351510657671176E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.755945183761774     
 Born           1   1.5061962870771037E-002
 Born           2   2.2166665188417434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0868551802035036     
 Born           1   2.0094909502581065E-002
 Born           2   3.9332836064023523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3153084940592430     
 Born           1   1.9351016460547373E-002
 Born           2   3.6715180278511097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1437605787130354     
 Born           1   1.9351016460529783E-002
 Born           2   3.6715180279586246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6357193517590698     
 Born           1   1.9351016460546079E-002
 Born           2   3.6715180279372244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3204113622850171     
 Born           1   2.0094909502578771E-002
 Born           2   3.9332836058783689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2832457968697839     
 Born           1   1.9351016460526768E-002
 Born           2   3.6715180282159620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6357193517558244     
 Born           1   1.9351016460527320E-002
 Born           2   3.6715180281118914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2833263939380504     
 Born           1   2.0094909502579725E-002
 Born           2   3.9332836066527508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3153084940593809     
 Born           1   1.9351016460542842E-002
 Born           2   3.6715180278734083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6357193517583286     
 Born           1   1.9351016460525557E-002
 Born           2   3.6715180278746158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1437605787121197     
 Born           1   1.9351016460545569E-002
 Born           2   3.6715180279559303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3204113622849705     
 Born           1   2.0094909502575125E-002
 Born           2   3.9332836067767517E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.59239753335976     
 Born           1   1.5061962870771037E-002
 Born           2   2.2166665188417434E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0868551802035036     
 Born           1   2.0094909502581065E-002
 Born           2   3.9332836064023523E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3153084940592430     
 Born           1   1.9351016460547373E-002
 Born           2   3.6715180278511097E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1437605787130354     
 Born           1   1.9351016460529783E-002
 Born           2   3.6715180279586246E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6357193517590698     
 Born           1   1.9351016460546079E-002
 Born           2   3.6715180279372244E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3204113622850171     
 Born           1   2.0094909502578771E-002
 Born           2   3.9332836058783689E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2832457968697839     
 Born           1   1.9351016460526768E-002
 Born           2   3.6715180282159620E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6357193517558244     
 Born           1   1.9351016460527320E-002
 Born           2   3.6715180281118914E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2833263939380504     
 Born           1   2.0094909502579725E-002
 Born           2   3.9332836066527508E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3153084940593809     
 Born           1   1.9351016460542842E-002
 Born           2   3.6715180278734083E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6357193517583286     
 Born           1   1.9351016460525557E-002
 Born           2   3.6715180278746158E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1437605787121197     
 Born           1   1.9351016460545569E-002
 Born           2   3.6715180279559303E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3204113622849705     
 Born           1   2.0094909502575125E-002
 Born           2   3.9332836067767517E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.993209739877187     
 Born           1   1.6111044204092803E-002
 Born           2   2.3808469184680785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5298431263888475     
 Born           1   2.1565072643112478E-002
 Born           2   4.2377294497259984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3648621883647492     
 Born           1   2.0765762744205420E-002
 Born           2   3.9556230362664178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1870988888303322     
 Born           1   2.0765762744188020E-002
 Born           2   3.9556230359890809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7352994054312352     
 Born           1   2.0765762744205316E-002
 Born           2   3.9556230359043945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3704375860913394     
 Born           1   2.1565072643110830E-002
 Born           2   4.2377294493828525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3695307669056573     
 Born           1   2.0765762744188551E-002
 Born           2   3.9556230362773438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7352994054277420     
 Born           1   2.0765762744184946E-002
 Born           2   3.9556230360351656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696195453053095     
 Born           1   2.1565072643106590E-002
 Born           2   4.2377294500596779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3648621883648924     
 Born           1   2.0765762744201298E-002
 Born           2   3.9556230365214913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7352994054304518     
 Born           1   2.0765762744176876E-002
 Born           2   3.9556230364155179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1870988888293366     
 Born           1   2.0765762744199157E-002
 Born           2   3.9556230361835895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3704375860912916     
 Born           1   2.1565072643110656E-002
 Born           2   4.2377294500285904E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.89019725254434     
 Born           1   1.6111044204092803E-002
 Born           2   2.3808469184680785E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5298431263888475     
 Born           1   2.1565072643112478E-002
 Born           2   4.2377294497259984E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3648621883647492     
 Born           1   2.0765762744205420E-002
 Born           2   3.9556230362664178E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1870988888303322     
 Born           1   2.0765762744188020E-002
 Born           2   3.9556230359890809E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7352994054312352     
 Born           1   2.0765762744205316E-002
 Born           2   3.9556230359043945E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3704375860913394     
 Born           1   2.1565072643110830E-002
 Born           2   4.2377294493828525E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3695307669056573     
 Born           1   2.0765762744188551E-002
 Born           2   3.9556230362773438E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7352994054277420     
 Born           1   2.0765762744184946E-002
 Born           2   3.9556230360351656E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3696195453053095     
 Born           1   2.1565072643106590E-002
 Born           2   4.2377294500596779E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3648621883648924     
 Born           1   2.0765762744201298E-002
 Born           2   3.9556230365214913E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7352994054304518     
 Born           1   2.0765762744176876E-002
 Born           2   3.9556230364155179E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1870988888293366     
 Born           1   2.0765762744199157E-002
 Born           2   3.9556230361835895E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3704375860912916     
 Born           1   2.1565072643110656E-002
 Born           2   4.2377294500285904E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.645093054249145     
 Born           1   1.7090275829087943E-002
 Born           2   2.5335530823031530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.012917808001335     
 Born           1   2.2950173442681659E-002
 Born           2   4.5235362047162340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4134038342523005     
 Born           1   2.2098722544361141E-002
 Born           2   4.2223453339944860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2295394710036778     
 Born           1   2.2098722544343617E-002
 Born           2   4.2223453345774751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8328314429106825     
 Born           1   2.2098722544360652E-002
 Born           2   4.2223453346502589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4194278291340932     
 Born           1   2.2950173442689487E-002
 Born           2   4.5235362044287639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4540402514801740     
 Born           1   2.2098722544344942E-002
 Born           2   4.2223453349985562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8328314429070107     
 Born           1   2.2098722544339068E-002
 Born           2   4.2223453349736853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4541367811951389     
 Born           1   2.2950173442694975E-002
 Born           2   4.5235362041103358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4134038342524502     
 Born           1   2.2098722544355583E-002
 Born           2   4.2223453340367401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8328314429098560     
 Born           1   2.2098722544346135E-002
 Born           2   4.2223453342263542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2295394710025553     
 Born           1   2.2098722544365408E-002
 Born           2   4.2223453343725372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4194278291340428     
 Born           1   2.2950173442686614E-002
 Born           2   4.5235362041535189E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.60875621940062     
 Born           1   1.7090275829087943E-002
 Born           2   2.5335530823031530E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.012917808001335     
 Born           1   2.2950173442681659E-002
 Born           2   4.5235362047162340E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4134038342523005     
 Born           1   2.2098722544361141E-002
 Born           2   4.2223453339944860E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2295394710036778     
 Born           1   2.2098722544343617E-002
 Born           2   4.2223453345774751E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8328314429106825     
 Born           1   2.2098722544360652E-002
 Born           2   4.2223453346502589E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4194278291340932     
 Born           1   2.2950173442689487E-002
 Born           2   4.5235362044287639E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4540402514801740     
 Born           1   2.2098722544344942E-002
 Born           2   4.2223453349985562E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8328314429070107     
 Born           1   2.2098722544339068E-002
 Born           2   4.2223453349736853E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4541367811951389     
 Born           1   2.2950173442694975E-002
 Born           2   4.5235362041103358E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4134038342524502     
 Born           1   2.2098722544355583E-002
 Born           2   4.2223453340367401E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8328314429098560     
 Born           1   2.2098722544346135E-002
 Born           2   4.2223453342263542E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2295394710025553     
 Born           1   2.2098722544365408E-002
 Born           2   4.2223453343725372E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4194278291340428     
 Born           1   2.2950173442686614E-002
 Born           2   4.5235362041535189E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.968272486717296     
 Born           1   1.7874562561593522E-002
 Born           2   2.6555307809910128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.326168892730195     
 Born           1   2.4070310267448842E-002
 Born           2   4.7540344177630158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4540100687698327     
 Born           1   2.3176736814700248E-002
 Born           2   4.4374598109762387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2650320166932048     
 Born           1   2.3176736814675223E-002
 Born           2   4.4374598112231210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9144079814354611     
 Born           1   2.3176736814701379E-002
 Born           2   4.4374598107390830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4603980016855200     
 Born           1   2.4070310267448689E-002
 Born           2   4.7540344191613940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5247239261285750     
 Born           1   2.3176736814685805E-002
 Born           2   4.4374598105951450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9144079814316068     
 Born           1   2.3176736814676996E-002
 Born           2   4.4374598113196807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5248267314736297     
 Born           1   2.4070310267443530E-002
 Born           2   4.7540344189836682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4540100687699888     
 Born           1   2.3176736814693687E-002
 Born           2   4.4374598110229054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9144079814345956     
 Born           1   2.3176736814682238E-002
 Born           2   4.4374598106141192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2650320166920075     
 Born           1   2.3176736814695828E-002
 Born           2   4.4374598115725011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4603980016854670     
 Born           1   2.4070310267442392E-002
 Born           2   4.7540344190562196E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.68060558356552     
 Born           1   1.7874562561593522E-002
 Born           2   2.6555307809910128E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.326168892730195     
 Born           1   2.4070310267448842E-002
 Born           2   4.7540344177630158E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4540100687698327     
 Born           1   2.3176736814700248E-002
 Born           2   4.4374598109762387E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2650320166932048     
 Born           1   2.3176736814675223E-002
 Born           2   4.4374598112231210E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9144079814354611     
 Born           1   2.3176736814701379E-002
 Born           2   4.4374598107390830E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4603980016855200     
 Born           1   2.4070310267448689E-002
 Born           2   4.7540344191613940E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5247239261285750     
 Born           1   2.3176736814685805E-002
 Born           2   4.4374598105951450E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9144079814316068     
 Born           1   2.3176736814676996E-002
 Born           2   4.4374598113196807E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5248267314736297     
 Born           1   2.4070310267443530E-002
 Born           2   4.7540344189836682E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4540100687699888     
 Born           1   2.3176736814693687E-002
 Born           2   4.4374598110229054E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9144079814345956     
 Born           1   2.3176736814682238E-002
 Born           2   4.4374598106141192E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2650320166920075     
 Born           1   2.3176736814695828E-002
 Born           2   4.4374598115725011E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4603980016854670     
 Born           1   2.4070310267442392E-002
 Born           2   4.7540344190562196E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.853528495157505     
 Born           1   1.8325976367239073E-002
 Born           2   2.7255863144872399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.195874817641259     
 Born           1   2.4721925519849350E-002
 Born           2   4.8878127719311698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4784585621936697     
 Born           1   2.3803867929746845E-002
 Born           2   4.5623131669407494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2863945566099175     
 Born           1   2.3803867929730754E-002
 Born           2   4.5623131677057536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9635161700618862     
 Born           1   2.3803867929751227E-002
 Born           2   4.5623131670674303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4850576183842621     
 Born           1   2.4721925519853562E-002
 Born           2   4.8878127715737388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5672742378630642     
 Born           1   2.3803867929719728E-002
 Born           2   4.5623131678220716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9635161700579271     
 Born           1   2.3803867929728710E-002
 Born           2   4.5623131672346929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5673806744588301     
 Born           1   2.4721925519856344E-002
 Born           2   4.8878127716893358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4784585621938282     
 Born           1   2.3803867929756310E-002
 Born           2   4.5623131657759246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9635161700609993     
 Born           1   2.3803867929722798E-002
 Born           2   4.5623131670264651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2863945566086765     
 Born           1   2.3803867929737467E-002
 Born           2   4.5623131671499489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4850576183842066     
 Born           1   2.4721925519848392E-002
 Born           2   4.8878127714753021E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.21597631827888     
 Born           1   1.8325976367239073E-002
 Born           2   2.7255863144872399E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.195874817641259     
 Born           1   2.4721925519849350E-002
 Born           2   4.8878127719311698E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4784585621936697     
 Born           1   2.3803867929746845E-002
 Born           2   4.5623131669407494E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2863945566099175     
 Born           1   2.3803867929730754E-002
 Born           2   4.5623131677057536E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9635161700618862     
 Born           1   2.3803867929751227E-002
 Born           2   4.5623131670674303E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4850576183842621     
 Born           1   2.4721925519853562E-002
 Born           2   4.8878127715737388E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5672742378630642     
 Born           1   2.3803867929719728E-002
 Born           2   4.5623131678220716E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9635161700579271     
 Born           1   2.3803867929728710E-002
 Born           2   4.5623131672346929E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5673806744588301     
 Born           1   2.4721925519856344E-002
 Born           2   4.8878127716893358E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4784585621938282     
 Born           1   2.3803867929756310E-002
 Born           2   4.5623131657759246E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9635161700609993     
 Born           1   2.3803867929722798E-002
 Born           2   4.5623131670264651E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2863945566086765     
 Born           1   2.3803867929737467E-002
 Born           2   4.5623131671499489E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4850576183842066     
 Born           1   2.4721925519848392E-002
 Born           2   4.8878127714753021E-005
 end RHOVAL
10.11.2023 12:17:46:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:17:46:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71225796
          p =  0.74959650
          d =  9.54730051
          ns   9.54730051
          -------------------
          TOT 11.00591784
   ==========================
      2   s =  0.70947530
          p =  0.70611075
          d =  9.54042469
          ns   9.54042469
          -------------------
          TOT 10.95249074
   ==========================
      3   s =  0.70946708
          p =  0.70610527
          d =  9.54042455
          ns   9.54042455
          -------------------
          TOT 10.95247731
   ==========================
      4   s =  0.70946708
          p =  0.70610527
          d =  9.54042455
          ns   9.54042455
          -------------------
          TOT 10.95247731
   ==========================
      5   s =  0.70946708
          p =  0.70610527
          d =  9.54042455
          ns   9.54042455
          -------------------
          TOT 10.95247731
   ==========================
      6   s =  0.70947530
          p =  0.70611075
          d =  9.54042469
          ns   9.54042469
          -------------------
          TOT 10.95249074
   ==========================
      7   s =  0.70946708
          p =  0.70610527
          d =  9.54042455
          ns   9.54042455
          -------------------
          TOT 10.95247731
   ==========================
      8   s =  0.70946708
          p =  0.70610527
          d =  9.54042455
          ns   9.54042455
          -------------------
          TOT 10.95247731
   ==========================
      9   s =  0.70947530
          p =  0.70611075
          d =  9.54042469
          ns   9.54042469
          -------------------
          TOT 10.95249074
   ==========================
     10   s =  0.70946708
          p =  0.70610527
          d =  9.54042455
          ns   9.54042455
          -------------------
          TOT 10.95247731
   ==========================
     11   s =  0.70946708
          p =  0.70610527
          d =  9.54042455
          ns   9.54042455
          -------------------
          TOT 10.95247731
   ==========================
     12   s =  0.70946708
          p =  0.70610527
          d =  9.54042455
          ns   9.54042455
          -------------------
          TOT 10.95247731
   ==========================
     13   s =  0.70947530
          p =  0.70611075
          d =  9.54042469
          ns   9.54042469
          -------------------
          TOT 10.95249074

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

10.11.2023 12:17:46:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:17:46:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:17:46:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:46:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.005918
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     0.005918

  Atom    2 charge in wigner seitz cell =   28.952491
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047509

  Atom    3 charge in wigner seitz cell =   28.952477
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047523

  Atom    4 charge in wigner seitz cell =   28.952477
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047523

  Atom    5 charge in wigner seitz cell =   28.952477
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047523

  Atom    6 charge in wigner seitz cell =   28.952491
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047509

  Atom    7 charge in wigner seitz cell =   28.952477
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047523

  Atom    8 charge in wigner seitz cell =   28.952477
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047523

  Atom    9 charge in wigner seitz cell =   28.952491
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047509

  Atom   10 charge in wigner seitz cell =   28.952477
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047523

  Atom   11 charge in wigner seitz cell =   28.952477
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047523

  Atom   12 charge in wigner seitz cell =   28.952477
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047523

  Atom   13 charge in wigner seitz cell =   28.952491
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.047509

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:17:46:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:46:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:46:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:46:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:17:46:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:46:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:46:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:46:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:17:47:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:47:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:47:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:47:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:47:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:47:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.2660D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  8.6786D-03
      rms-error for atom  2 :v+ + v- =  2.1371D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  8.8742D-03
      rms-error for atom  3 :v+ + v- =  2.1366D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  8.8769D-03
      rms-error for atom  4 :v+ + v- =  2.1366D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  8.8769D-03
      rms-error for atom  5 :v+ + v- =  2.1366D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  8.8769D-03
      rms-error for atom  6 :v+ + v- =  2.1371D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  8.8742D-03
      rms-error for atom  7 :v+ + v- =  2.1366D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  8.8769D-03
      rms-error for atom  8 :v+ + v- =  2.1366D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  8.8769D-03
      rms-error for atom  9 :v+ + v- =  2.1371D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  8.8742D-03
      rms-error for atom 10 :v+ + v- =  2.1366D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  8.8769D-03
      rms-error for atom 11 :v+ + v- =  2.1366D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  8.8769D-03
      rms-error for atom 12 :v+ + v- =  2.1366D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  8.8769D-03
      rms-error for atom 13 :v+ + v- =  2.1371D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  8.8742D-03
      ITERATION   1 average rms-error : v+ + v- =  9.1174D-03
10.11.2023 12:17:47:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:47:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):   1
10.11.2023 12:17:47:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:47:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   4.4966969169337517E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   3.8684448616991678E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   4.3826808004272059E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   7.8985517634036822E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   3.6058387340663436E-016
 cutting pot. ispin           1 iatom           1 ilm           8 rms   6.7266571642811212E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   4.1649587854664290E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   3.8205989588872533E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.6283914599061338E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   2.8167279056674153E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   4.4428442420087758E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   6.4074301750643154E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   2.2844564422696373E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   5.5039599726254414E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.7771207385456313E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   5.2028381040973202E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   9.4387505183461976E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.6127634437977429E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.7156075857559660E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.4406452182918235E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.4384056129429922E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.1164915727527581E-015
 cutting pot. ispin           1 iatom           2 ilm           6 rms   7.1689192550770994E-016
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.0138847488360702E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   6.4548600181911709E-016
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.7227724065442406E-017
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.4543197930399144E-016
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.9483031050858681E-016
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.9046825369903088E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   7.4278045115171772E-017
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.7941510762741231E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.0208662192431081E-017
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.7688983377233463E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.1831739937498643E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.2589312137977495E-015
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.2136127948369808E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   3.2004599259281055E-016
 cutting pot. ispin           1 iatom           3 ilm          10 rms   8.2713172110126785E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.0160562867128425E-016
 cutting pot. ispin           1 iatom           3 ilm          12 rms   8.0175037678051425E-017
 cutting pot. ispin           1 iatom           3 ilm          17 rms   8.1011632358071254E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   5.8202943324687604E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   4.7962797542666721E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   9.3823710619277232E-018
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.1468337854787027E-015
 cutting pot. ispin           1 iatom           4 ilm           5 rms   6.3896027407368699E-017
 cutting pot. ispin           1 iatom           4 ilm           8 rms   5.1237350660297881E-016
 cutting pot. ispin           1 iatom           4 ilm          11 rms   1.4060276514031406E-017
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.3788465646493921E-016
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.7375464999324616E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   3.1361654703215076E-018
 cutting pot. ispin           1 iatom           4 ilm          19 rms   7.2677665363980554E-018
 cutting pot. ispin           1 iatom           4 ilm          22 rms   2.0663813823145417E-017
 cutting pot. ispin           1 iatom           4 ilm          24 rms   5.2970130327583195E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.1893684199892500E-015
 cutting pot. ispin           1 iatom           5 ilm           5 rms   5.2718698027035017E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.8801190418787822E-016
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.8283418605359803E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   8.2587623876618965E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.9110588522274564E-016
 cutting pot. ispin           1 iatom           5 ilm          17 rms   8.7012859132904300E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   5.2542477108645560E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   5.7221127235528936E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   9.9734100976742791E-018
 cutting pot. ispin           1 iatom           6 ilm           3 rms   2.6169614660675958E-015
 cutting pot. ispin           1 iatom           6 ilm           6 rms   6.5676354327266806E-016
 cutting pot. ispin           1 iatom           6 ilm           8 rms   5.3326526968637607E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.3677042867763808E-016
 cutting pot. ispin           1 iatom           6 ilm          11 rms   9.2977337307214547E-018
 cutting pot. ispin           1 iatom           6 ilm          13 rms   2.9621082968446065E-016
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.0679104372674181E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.5288324752691108E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   6.9679618406107342E-017
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.5787995800347394E-017
 cutting pot. ispin           1 iatom           6 ilm          22 rms   2.0925026127610117E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   9.0106764121004873E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   5.8248166642349556E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.1488593721077350E-015
 cutting pot. ispin           1 iatom           7 ilm           5 rms   7.0196738346284945E-017
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.8702099209205221E-016
 cutting pot. ispin           1 iatom           7 ilm          11 rms   9.3482679253234500E-018
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.2889529586015260E-016
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.4829010060906229E-016
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.2920869405710890E-018
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.1914892531843988E-017
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.9360962997253718E-017
 cutting pot. ispin           1 iatom           7 ilm          24 rms   4.9992735842730596E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   5.1992369086234093E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   4.0456460946038203E-017
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.2438993326207543E-016
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.4219965669774241E-017
 cutting pot. ispin           1 iatom           8 ilm          14 rms   8.9390301904413472E-017
 cutting pot. ispin           1 iatom           8 ilm          16 rms   9.0310602456574992E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.8903050650351384E-018
 cutting pot. ispin           1 iatom           8 ilm          19 rms   6.1440553362140307E-018
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.1673511763439791E-017
 cutting pot. ispin           1 iatom           8 ilm          24 rms   3.5584711970360649E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.0024541036731163E-015
 cutting pot. ispin           1 iatom           9 ilm           6 rms   7.8961487204520042E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.4696378692153043E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   5.9903468878654560E-016
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.3514637508625281E-017
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.3162249048377990E-016
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.8180014375264075E-016
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.9011104653613375E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   8.0178167162368211E-017
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.0596528738770315E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   1.0426288168870094E-017
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.6089847124089651E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   2.1720602682195688E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.9420124038958395E-015
 cutting pot. ispin           1 iatom          10 ilm           5 rms   9.1997405425823261E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.0330279265367777E-015
 cutting pot. ispin           1 iatom          10 ilm          10 rms   3.0691843420591792E-016
 cutting pot. ispin           1 iatom          10 ilm          11 rms   7.1563992569152872E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.6668625881769736E-016
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.2804719404327182E-017
 cutting pot. ispin           1 iatom          10 ilm          18 rms   9.0703795357118337E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   3.2334828560412848E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.3162097515524608E-017
 cutting pot. ispin           1 iatom          11 ilm           4 rms   4.1108087618495586E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.0140812279534314E-016
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.8095426555990372E-016
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.0912715717312551E-017
 cutting pot. ispin           1 iatom          11 ilm          14 rms   8.7969689102413659E-017
 cutting pot. ispin           1 iatom          11 ilm          16 rms   5.7666436865700510E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   3.2701129415212206E-018
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.3237073612293298E-017
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.2298837625678433E-017
 cutting pot. ispin           1 iatom          11 ilm          24 rms   4.0103632132056489E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.8778218672334356E-015
 cutting pot. ispin           1 iatom          12 ilm           5 rms   4.7371041910266291E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   9.7604411918573543E-016
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.3686025404425248E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   5.2501235944467332E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.7346099060530242E-016
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.3788819941659135E-017
 cutting pot. ispin           1 iatom          12 ilm          18 rms   8.2695077670268223E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   5.1177037912730180E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.1412435035599334E-017
 cutting pot. ispin           1 iatom          13 ilm           3 rms   2.8363730249671572E-015
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.6369420976164383E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   4.8092688883976712E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   2.0321236602871118E-016
 cutting pot. ispin           1 iatom          13 ilm          11 rms   7.0925181943144448E-018
 cutting pot. ispin           1 iatom          13 ilm          13 rms   3.2423125354159174E-016
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.5084007512587289E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.5156005947019823E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   6.4581487884060639E-017
 cutting pot. ispin           1 iatom          13 ilm          20 rms   2.4746303055205145E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.9822325385680187E-017
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.1781817093212583E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   5.7984818384597413E-017
10.11.2023 12:17:47:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:47:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:47:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:47:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.56565352 p =  -428.72726704

       valence  contribution :  s =    -0.29151158 p =    -0.20845637
                                d =    -1.85209754
                                ns      0.00101507
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.64397098
                                   band energy per atom :   -2.3510504242

     coulomb  contribution :   0   1423.44333555  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000331
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.44333224

     ex.-cor. contribution :   0   -130.09065308  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00162922
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08902386

     eff. pot. contribution     :  -2704.17657430
     total double counting contribution                 :  -1410.82226592

   Total contribution of atom  1 = -3309.46623690
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.53174511 p =  -428.65822333

       valence  contribution :  s =    -0.27756051 p =    -0.19126695
                                d =    -1.79406768
                                ns      0.00118061
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.45168297
                                   band energy per atom :   -2.2617145263

     coulomb  contribution :   0   1422.74215645  1     -0.00010353
                               2      0.00000396  3     -0.00000126
                               4     -0.00000118
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74205443

     ex.-cor. contribution :   0   -130.05365133  1     -0.00007248
                               2     -0.00000554  3     -0.00000085
                               4      0.00174761
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05198259

     eff. pot. contribution     :  -2703.65347792
     total double counting contribution                 :  -1410.96340609

   Total contribution of atom  2 = -3309.41508906
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.53175444 p =  -428.65824267

       valence  contribution :  s =    -0.27755537 p =    -0.19126975
                                d =    -1.79408200
                                ns      0.00118049
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.45172374
                                   band energy per atom :   -2.2617266307

     coulomb  contribution :   0   1422.74194332  1     -0.00010351
                               2      0.00000395  3     -0.00000126
                               4     -0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74184132

     ex.-cor. contribution :   0   -130.05364297  1     -0.00007244
                               2     -0.00000554  3     -0.00000085
                               4      0.00174739
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05197440

     eff. pot. contribution     :  -2703.65321576
     total double counting contribution                 :  -1410.96334883

   Total contribution of atom  3 = -3309.41507258
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.53175444 p =  -428.65824267

       valence  contribution :  s =    -0.27755537 p =    -0.19126975
                                d =    -1.79408200
                                ns      0.00118049
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.45172374
                                   band energy per atom :   -2.2617266307

     coulomb  contribution :   0   1422.74194332  1     -0.00010351
                               2      0.00000395  3     -0.00000126
                               4     -0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74184132

     ex.-cor. contribution :   0   -130.05364297  1     -0.00007244
                               2     -0.00000554  3     -0.00000085
                               4      0.00174739
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05197440

     eff. pot. contribution     :  -2703.65321576
     total double counting contribution                 :  -1410.96334883

   Total contribution of atom  4 = -3309.41507258
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.53175444 p =  -428.65824267

       valence  contribution :  s =    -0.27755537 p =    -0.19126975
                                d =    -1.79408200
                                ns      0.00118049
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.45172374
                                   band energy per atom :   -2.2617266307

     coulomb  contribution :   0   1422.74194332  1     -0.00010351
                               2      0.00000395  3     -0.00000126
                               4     -0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74184132

     ex.-cor. contribution :   0   -130.05364297  1     -0.00007244
                               2     -0.00000554  3     -0.00000085
                               4      0.00174739
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05197440

     eff. pot. contribution     :  -2703.65321576
     total double counting contribution                 :  -1410.96334883

   Total contribution of atom  5 = -3309.41507258
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.53174511 p =  -428.65822333

       valence  contribution :  s =    -0.27756051 p =    -0.19126695
                                d =    -1.79406768
                                ns      0.00118061
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.45168297
                                   band energy per atom :   -2.2617145263

     coulomb  contribution :   0   1422.74215645  1     -0.00010353
                               2      0.00000396  3     -0.00000126
                               4     -0.00000118
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74205443

     ex.-cor. contribution :   0   -130.05365133  1     -0.00007248
                               2     -0.00000554  3     -0.00000085
                               4      0.00174761
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05198259

     eff. pot. contribution     :  -2703.65347792
     total double counting contribution                 :  -1410.96340609

   Total contribution of atom  6 = -3309.41508906
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.53175444 p =  -428.65824267

       valence  contribution :  s =    -0.27755537 p =    -0.19126975
                                d =    -1.79408200
                                ns      0.00118049
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.45172374
                                   band energy per atom :   -2.2617266307

     coulomb  contribution :   0   1422.74194332  1     -0.00010351
                               2      0.00000395  3     -0.00000126
                               4     -0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74184132

     ex.-cor. contribution :   0   -130.05364297  1     -0.00007244
                               2     -0.00000554  3     -0.00000085
                               4      0.00174739
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05197440

     eff. pot. contribution     :  -2703.65321576
     total double counting contribution                 :  -1410.96334883

   Total contribution of atom  7 = -3309.41507258
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.53175444 p =  -428.65824267

       valence  contribution :  s =    -0.27755537 p =    -0.19126975
                                d =    -1.79408200
                                ns      0.00118049
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.45172374
                                   band energy per atom :   -2.2617266307

     coulomb  contribution :   0   1422.74194332  1     -0.00010351
                               2      0.00000395  3     -0.00000126
                               4     -0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74184132

     ex.-cor. contribution :   0   -130.05364297  1     -0.00007244
                               2     -0.00000554  3     -0.00000085
                               4      0.00174739
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05197440

     eff. pot. contribution     :  -2703.65321576
     total double counting contribution                 :  -1410.96334883

   Total contribution of atom  8 = -3309.41507258
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.53174511 p =  -428.65822333

       valence  contribution :  s =    -0.27756051 p =    -0.19126695
                                d =    -1.79406768
                                ns      0.00118061
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.45168297
                                   band energy per atom :   -2.2617145263

     coulomb  contribution :   0   1422.74215645  1     -0.00010353
                               2      0.00000396  3     -0.00000126
                               4     -0.00000118
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74205443

     ex.-cor. contribution :   0   -130.05365133  1     -0.00007248
                               2     -0.00000554  3     -0.00000085
                               4      0.00174761
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05198259

     eff. pot. contribution     :  -2703.65347792
     total double counting contribution                 :  -1410.96340609

   Total contribution of atom  9 = -3309.41508906
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.53175444 p =  -428.65824267

       valence  contribution :  s =    -0.27755537 p =    -0.19126975
                                d =    -1.79408200
                                ns      0.00118049
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.45172374
                                   band energy per atom :   -2.2617266307

     coulomb  contribution :   0   1422.74194332  1     -0.00010351
                               2      0.00000395  3     -0.00000126
                               4     -0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74184132

     ex.-cor. contribution :   0   -130.05364297  1     -0.00007244
                               2     -0.00000554  3     -0.00000085
                               4      0.00174739
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05197440

     eff. pot. contribution     :  -2703.65321576
     total double counting contribution                 :  -1410.96334883

   Total contribution of atom 10 = -3309.41507258
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.53175444 p =  -428.65824267

       valence  contribution :  s =    -0.27755537 p =    -0.19126975
                                d =    -1.79408200
                                ns      0.00118049
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.45172374
                                   band energy per atom :   -2.2617266307

     coulomb  contribution :   0   1422.74194332  1     -0.00010351
                               2      0.00000395  3     -0.00000126
                               4     -0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74184132

     ex.-cor. contribution :   0   -130.05364297  1     -0.00007244
                               2     -0.00000554  3     -0.00000085
                               4      0.00174739
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05197440

     eff. pot. contribution     :  -2703.65321576
     total double counting contribution                 :  -1410.96334883

   Total contribution of atom 11 = -3309.41507258
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.53175444 p =  -428.65824267

       valence  contribution :  s =    -0.27755537 p =    -0.19126975
                                d =    -1.79408200
                                ns      0.00118049
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.45172374
                                   band energy per atom :   -2.2617266307

     coulomb  contribution :   0   1422.74194332  1     -0.00010351
                               2      0.00000395  3     -0.00000126
                               4     -0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74184132

     ex.-cor. contribution :   0   -130.05364297  1     -0.00007244
                               2     -0.00000554  3     -0.00000085
                               4      0.00174739
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05197440

     eff. pot. contribution     :  -2703.65321576
     total double counting contribution                 :  -1410.96334883

   Total contribution of atom 12 = -3309.41507258
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.53174511 p =  -428.65822333

       valence  contribution :  s =    -0.27756051 p =    -0.19126695
                                d =    -1.79406768
                                ns      0.00118061
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.45168297
                                   band energy per atom :   -2.2617145263

     coulomb  contribution :   0   1422.74215645  1     -0.00010353
                               2      0.00000396  3     -0.00000126
                               4     -0.00000118
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.74205443

     ex.-cor. contribution :   0   -130.05365133  1     -0.00007248
                               2     -0.00000554  3     -0.00000085
                               4      0.00174761
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05198259

     eff. pot. contribution     :  -2703.65347792
     total double counting contribution                 :  -1410.96340609

   Total contribution of atom 13 = -3309.41508906
                                   sum of band energies :  -29.4917215754
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.44717374
                                eV  :  -585354.81175645
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:17:47:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            2
10.11.2023 12:17:47:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.0037227311798     
 Born           1   1.5352297936297932E-002
 Born           2   1.6730399723341917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2013178777886742     
 Born           1   1.9786221570567527E-002
 Born           2   2.8232506454728172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7253598597796707     
 Born           1   1.9043339929002676E-002
 Born           2   2.6364456511131967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7253171793993229     
 Born           1   1.9043339928971500E-002
 Born           2   2.6364456511761695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4497769575843424     
 Born           1   1.9043339928970837E-002
 Born           2   2.6364456542731680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7252781214970576     
 Born           1   1.9786221570580964E-002
 Born           2   2.8232506448641054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4505953334631272     
 Born           1   1.9043339928973134E-002
 Born           2   2.6364456526819712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4505526530826414     
 Born           1   1.9043339928971229E-002
 Born           2   2.6364456532004278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4505953008957322     
 Born           1   1.9786221570575836E-002
 Born           2   2.8232506446864846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7253598597795747     
 Born           1   1.9043339928975035E-002
 Born           2   2.6364456551354394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4497769575830253     
 Born           1   1.9043339928977904E-002
 Born           2   2.6364456525157291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7253171793995561     
 Born           1   1.9043339928993444E-002
 Born           2   2.6364456528229069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7252781214969559     
 Born           1   1.9786221570584184E-002
 Born           2   2.8232506448602599E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.9495475344502     
 Born           1   1.5352297936297932E-002
 Born           2   1.6730399723341917E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6087859156838640     
 Born           1   1.9786221570567527E-002
 Born           2   2.8232506454728172E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7253598597796707     
 Born           1   1.9043339929002676E-002
 Born           2   2.6364456511131967E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7253171793993229     
 Born           1   1.9043339928971500E-002
 Born           2   2.6364456511761695E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4497769575843424     
 Born           1   1.9043339928970837E-002
 Born           2   2.6364456542731680E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7252781214970576     
 Born           1   1.9786221570580964E-002
 Born           2   2.8232506448641054E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4505953334631272     
 Born           1   1.9043339928973134E-002
 Born           2   2.6364456526819712E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4505526530826414     
 Born           1   1.9043339928971229E-002
 Born           2   2.6364456532004278E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4505953008957322     
 Born           1   1.9786221570575836E-002
 Born           2   2.8232506446864846E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7253598597795747     
 Born           1   1.9043339928975035E-002
 Born           2   2.6364456551354394E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4497769575830253     
 Born           1   1.9043339928977904E-002
 Born           2   2.6364456525157291E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7253171793995561     
 Born           1   1.9043339928993444E-002
 Born           2   2.6364456528229069E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7252781214969559     
 Born           1   1.9786221570584184E-002
 Born           2   2.8232506448602599E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.329471912781315     
 Born           1   1.5205965058492043E-002
 Born           2   1.6543218669283294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1321488031011526     
 Born           1   1.9601291465039111E-002
 Born           2   2.7926212365452389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7188837987171546     
 Born           1   1.8865361001240994E-002
 Born           2   2.6078092776194252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7188411165250161     
 Born           1   1.8865361001218071E-002
 Born           2   2.6078092788099341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4368268936582034     
 Born           1   1.8865361001214366E-002
 Born           2   2.6078092767089132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7188023076290988     
 Born           1   1.9601291465019891E-002
 Born           2   2.7926212382456450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4376434566164962     
 Born           1   1.8865361001204482E-002
 Born           2   2.6078092787817265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4376007744215045     
 Born           1   1.8865361001225048E-002
 Born           2   2.6078092791861770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4376434241438716     
 Born           1   1.9601291465030247E-002
 Born           2   2.7926212373252983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7188837987170613     
 Born           1   1.8865361001207323E-002
 Born           2   2.6078092773804128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4368268936568933     
 Born           1   1.8865361001214422E-002
 Born           2   2.6078092797461050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7188411165252515     
 Born           1   1.8865361001230829E-002
 Born           2   2.6078092780085874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7188023076289949     
 Born           1   1.9601291465041231E-002
 Born           2   2.7926212381812711E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.9139977369884     
 Born           1   1.5205965058492043E-002
 Born           2   1.6543218669283294E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5359909761273496     
 Born           1   1.9601291465039111E-002
 Born           2   2.7926212365452389E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7188837987171546     
 Born           1   1.8865361001240994E-002
 Born           2   2.6078092776194252E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7188411165250161     
 Born           1   1.8865361001218071E-002
 Born           2   2.6078092788099341E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4368268936582034     
 Born           1   1.8865361001214366E-002
 Born           2   2.6078092767089132E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7188023076290988     
 Born           1   1.9601291465019891E-002
 Born           2   2.7926212382456450E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4376434566164962     
 Born           1   1.8865361001204482E-002
 Born           2   2.6078092787817265E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4376007744215045     
 Born           1   1.8865361001225048E-002
 Born           2   2.6078092791861770E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4376434241438716     
 Born           1   1.9601291465030247E-002
 Born           2   2.7926212373252983E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7188837987170613     
 Born           1   1.8865361001207323E-002
 Born           2   2.6078092773804128E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4368268936568933     
 Born           1   1.8865361001214422E-002
 Born           2   2.6078092797461050E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7188411165252515     
 Born           1   1.8865361001230829E-002
 Born           2   2.6078092780085874E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7188023076289949     
 Born           1   1.9601291465041231E-002
 Born           2   2.7926212381812711E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.007613970650127     
 Born           1   1.4902148659786453E-002
 Born           2   1.6166457150190100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9892967552217269     
 Born           1   1.9215557237347400E-002
 Born           2   2.7301385759371473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7059286305805967     
 Born           1   1.8494286707457008E-002
 Born           2   2.5494599756589756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7058859373826833     
 Born           1   1.8494286707434488E-002
 Born           2   2.5494599760586556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4109206343604521     
 Born           1   1.8494286707465436E-002
 Born           2   2.5494599760728407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7058476153692070     
 Born           1   1.9215557237309319E-002
 Born           2   2.7301385783264199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4117335850026169     
 Born           1   1.8494286707439481E-002
 Born           2   2.5494599760778161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4116908917959448     
 Born           1   1.8494286707435515E-002
 Born           2   2.5494599779936237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4117335527203476     
 Born           1   1.9215557237338542E-002
 Born           2   2.7301385768420868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7059286305805017     
 Born           1   1.8494286707466522E-002
 Born           2   2.5494599752108207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4109206343591412     
 Born           1   1.8494286707436670E-002
 Born           2   2.5494599767725627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7058859373829156     
 Born           1   1.8494286707465685E-002
 Born           2   2.5494599750382238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7058476153691111     
 Born           1   1.9215557237307331E-002
 Born           2   2.7301385792993029E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.3234428185615     
 Born           1   1.4902148659786453E-002
 Born           2   1.6166457150190100E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3857759067171314     
 Born           1   1.9215557237347400E-002
 Born           2   2.7301385759371473E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7059286305805967     
 Born           1   1.8494286707457008E-002
 Born           2   2.5494599756589756E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7058859373826833     
 Born           1   1.8494286707434488E-002
 Born           2   2.5494599760586556E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4109206343604521     
 Born           1   1.8494286707465436E-002
 Born           2   2.5494599760728407E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7058476153692070     
 Born           1   1.9215557237309319E-002
 Born           2   2.7301385783264199E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4117335850026169     
 Born           1   1.8494286707439481E-002
 Born           2   2.5494599760778161E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4116908917959448     
 Born           1   1.8494286707435515E-002
 Born           2   2.5494599779936237E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4117335527203476     
 Born           1   1.9215557237338542E-002
 Born           2   2.7301385768420868E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7059286305805017     
 Born           1   1.8494286707466522E-002
 Born           2   2.5494599752108207E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4109206343591412     
 Born           1   1.8494286707436670E-002
 Born           2   2.5494599767725627E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7058859373829156     
 Born           1   1.8494286707465685E-002
 Born           2   2.5494599750382238E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7058476153691111     
 Born           1   1.9215557237307331E-002
 Born           2   2.7301385792993029E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.797630405490782     
 Born           1   1.4794015574504191E-002
 Born           2   1.6035908385488176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9405127489795144     
 Born           1   1.9078117197811356E-002
 Born           2   2.7084835551131438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6994748263500226     
 Born           1   1.8362058477900914E-002
 Born           2   2.5292350383662813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6994321038755005     
 Born           1   1.8362058477887234E-002
 Born           2   2.5292350383000464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3980150443606805     
 Born           1   1.8362058477895970E-002
 Born           2   2.5292350386946363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6993940936332121     
 Born           1   1.9078117197778695E-002
 Born           2   2.7084835559859777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3988262296500604     
 Born           1   1.8362058477887140E-002
 Born           2   2.5292350362290654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3987835071644854     
 Born           1   1.8362058477886824E-002
 Born           2   2.5292350372587197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3988261974688223     
 Born           1   1.9078117197805122E-002
 Born           2   2.7084835562585183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6994748263499297     
 Born           1   1.8362058477899464E-002
 Born           2   2.5292350388203292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3980150443593740     
 Born           1   1.8362058477896914E-002
 Born           2   2.5292350375860325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6994321038757323     
 Born           1   1.8362058477903245E-002
 Born           2   2.5292350384040441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6993940936331131     
 Born           1   1.9078117197783212E-002
 Born           2   2.7084835544416465E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4982511805779     
 Born           1   1.4794015574504191E-002
 Born           2   1.6035908385488176E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3342212864382388     
 Born           1   1.9078117197811356E-002
 Born           2   2.7084835551131438E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6994748263500226     
 Born           1   1.8362058477900914E-002
 Born           2   2.5292350383662813E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6994321038755005     
 Born           1   1.8362058477887234E-002
 Born           2   2.5292350383000464E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3980150443606805     
 Born           1   1.8362058477895970E-002
 Born           2   2.5292350386946363E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6993940936332121     
 Born           1   1.9078117197778695E-002
 Born           2   2.7084835559859777E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3988262296500604     
 Born           1   1.8362058477887140E-002
 Born           2   2.5292350362290654E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3987835071644854     
 Born           1   1.8362058477886824E-002
 Born           2   2.5292350372587197E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3988261974688223     
 Born           1   1.9078117197805122E-002
 Born           2   2.7084835562585183E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6994748263499297     
 Born           1   1.8362058477899464E-002
 Born           2   2.5292350388203292E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3980150443593740     
 Born           1   1.8362058477896914E-002
 Born           2   2.5292350375860325E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6994321038757323     
 Born           1   1.8362058477903245E-002
 Born           2   2.5292350384040441E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6993940936331131     
 Born           1   1.9078117197783212E-002
 Born           2   2.7084835544416465E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.6994748263501225     
 Born           1   1.4815921706441578E-002
 Born           2   1.6074839309748989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9540264557072442     
 Born           1   1.9106276111229663E-002
 Born           2   2.7152849675836167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6914060860039313     
 Born           1   1.8389036185976173E-002
 Born           2   2.5355508532633873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6913632683082471     
 Born           1   1.8389036185968124E-002
 Born           2   2.5355508553500327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3818800818741517     
 Born           1   1.8389036185979625E-002
 Born           2   2.5355508524532637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6913258379871561     
 Born           1   1.9106276111224452E-002
 Born           2   2.7152849708026593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3826891382975841     
 Born           1   1.8389036185977464E-002
 Born           2   2.5355508526293466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3826463205908954     
 Born           1   1.8389036185955172E-002
 Born           2   2.5355508531502376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3826891062557163     
 Born           1   1.9106276111243374E-002
 Born           2   2.7152849680660104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6914060860038358     
 Born           1   1.8389036185982727E-002
 Born           2   2.5355508520400990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3818800818728540     
 Born           1   1.8389036185951689E-002
 Born           2   2.5355508538677518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6913632683084727     
 Born           1   1.8389036185981689E-002
 Born           2   2.5355508519976484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6913258379870602     
 Born           1   1.9106276111218682E-002
 Born           2   2.7152849721208770E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.7261367500514     
 Born           1   1.4815921706441578E-002
 Born           2   1.6074839309748989E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3471410553354648     
 Born           1   1.9106276111229663E-002
 Born           2   2.7152849675836167E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6914060860039313     
 Born           1   1.8389036185976173E-002
 Born           2   2.5355508532633873E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6913632683082471     
 Born           1   1.8389036185968124E-002
 Born           2   2.5355508553500327E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3818800818741517     
 Born           1   1.8389036185979625E-002
 Born           2   2.5355508524532637E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6913258379871561     
 Born           1   1.9106276111224452E-002
 Born           2   2.7152849708026593E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3826891382975841     
 Born           1   1.8389036185977464E-002
 Born           2   2.5355508526293466E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3826463205908954     
 Born           1   1.8389036185955172E-002
 Born           2   2.5355508531502376E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3826891062557163     
 Born           1   1.9106276111243374E-002
 Born           2   2.7152849680660104E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6914060860038358     
 Born           1   1.8389036185982727E-002
 Born           2   2.5355508520400990E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3818800818728540     
 Born           1   1.8389036185951689E-002
 Born           2   2.5355508538677518E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6913632683084727     
 Born           1   1.8389036185981689E-002
 Born           2   2.5355508519976484E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6913258379870602     
 Born           1   1.9106276111218682E-002
 Born           2   2.7152849721208770E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9533391816723706     
 Born           1   1.4856227257791184E-002
 Born           2   1.6145986350297695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9787351080507460     
 Born           1   1.9158080686598647E-002
 Born           2   2.7277084908437604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6770610570299902     
 Born           1   1.8438671803761419E-002
 Born           2   2.5470880312580429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6770180716799112     
 Born           1   1.8438671803776469E-002
 Born           2   2.5470880287623152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3531945033913768     
 Born           1   1.8438671803738420E-002
 Born           2   2.5470880330392410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6769816692905719     
 Born           1   1.9158080686607206E-002
 Born           2   2.7277084913431572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3539997727256221     
 Born           1   1.8438671803758210E-002
 Born           2   2.5470880304867204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3539567873646137     
 Born           1   1.8438671803766814E-002
 Born           2   2.5470880301735927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3539997409311617     
 Born           1   1.9158080686595757E-002
 Born           2   2.7277084901576319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6770610570299000     
 Born           1   1.8438671803750171E-002
 Born           2   2.5470880320839948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3531945033900872     
 Born           1   1.8438671803757505E-002
 Born           2   2.5470880313078514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6770180716801355     
 Born           1   1.8438671803764174E-002
 Born           2   2.5470880305499159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6769816692904760     
 Born           1   1.9158080686593495E-002
 Born           2   2.7277084907988697E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.8128113038815     
 Born           1   1.4856227257791184E-002
 Born           2   1.6145986350297695E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3707830544788324     
 Born           1   1.9158080686598647E-002
 Born           2   2.7277084908437604E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6770610570299902     
 Born           1   1.8438671803761419E-002
 Born           2   2.5470880312580429E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6770180716799112     
 Born           1   1.8438671803776469E-002
 Born           2   2.5470880287623152E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3531945033913768     
 Born           1   1.8438671803738420E-002
 Born           2   2.5470880330392410E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6769816692905719     
 Born           1   1.9158080686607206E-002
 Born           2   2.7277084913431572E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3539997727256221     
 Born           1   1.8438671803758210E-002
 Born           2   2.5470880304867204E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3539567873646137     
 Born           1   1.8438671803766814E-002
 Born           2   2.5470880301735927E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3539997409311617     
 Born           1   1.9158080686595757E-002
 Born           2   2.7277084901576319E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6770610570299000     
 Born           1   1.8438671803750171E-002
 Born           2   2.5470880320839948E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3531945033900872     
 Born           1   1.8438671803757505E-002
 Born           2   2.5470880313078514E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6770180716801355     
 Born           1   1.8438671803764174E-002
 Born           2   2.5470880305499159E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6769816692904760     
 Born           1   1.9158080686593495E-002
 Born           2   2.7277084907988697E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7943846636586489     
 Born           1   1.4916484148216717E-002
 Born           2   1.6251282710188366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0153310350935962     
 Born           1   1.9235515990665718E-002
 Born           2   2.7460811979681925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6567242858035245     
 Born           1   1.8512874186752095E-002
 Born           2   2.5641514291506084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6566810663443534     
 Born           1   1.8512874186753243E-002
 Born           2   2.5641514287309930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3125273168223677     
 Born           1   1.8512874186769838E-002
 Born           2   2.5641514285148156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6566461145146558     
 Born           1   1.9235515990683131E-002
 Born           2   2.7460811978737141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3133272122647197     
 Born           1   1.8512874186769779E-002
 Born           2   2.5641514280205434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3132839927947408     
 Born           1   1.8512874186724385E-002
 Born           2   2.5641514306706459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3133271808202158     
 Born           1   1.9235515990657450E-002
 Born           2   2.7460811982811702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6567242858034352     
 Born           1   1.8512874186772048E-002
 Born           2   2.5641514280944342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3125273168210851     
 Born           1   1.8512874186742020E-002
 Born           2   2.5641514291316426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6566810663445759     
 Born           1   1.8512874186754666E-002
 Born           2   2.5641514292438149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6566461145145577     
 Born           1   1.9235515990672820E-002
 Born           2   2.7460811983925252E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8816590643132     
 Born           1   1.4916484148216717E-002
 Born           2   1.6251282710188366E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4058413508538488     
 Born           1   1.9235515990665718E-002
 Born           2   2.7460811979681925E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6567242858035245     
 Born           1   1.8512874186752095E-002
 Born           2   2.5641514291506084E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6566810663443534     
 Born           1   1.8512874186753243E-002
 Born           2   2.5641514287309930E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3125273168223677     
 Born           1   1.8512874186769838E-002
 Born           2   2.5641514285148156E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6566461145146558     
 Born           1   1.9235515990683131E-002
 Born           2   2.7460811978737141E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3133272122647197     
 Born           1   1.8512874186769779E-002
 Born           2   2.5641514280205434E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3132839927947408     
 Born           1   1.8512874186724385E-002
 Born           2   2.5641514306706459E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3133271808202158     
 Born           1   1.9235515990657450E-002
 Born           2   2.7460811982811702E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6567242858034352     
 Born           1   1.8512874186772048E-002
 Born           2   2.5641514280944342E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3125273168210851     
 Born           1   1.8512874186742020E-002
 Born           2   2.5641514291316426E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6566810663445759     
 Born           1   1.8512874186754666E-002
 Born           2   2.5641514292438149E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6566461145145577     
 Born           1   1.9235515990672820E-002
 Born           2   2.7460811983925252E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5186335611769888     
 Born           1   1.4998944230381726E-002
 Born           2   1.6393544651931043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0648224985757526     
 Born           1   1.9341461965006485E-002
 Born           2   2.7708796335763888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6307983705530074     
 Born           1   1.8614412611922853E-002
 Born           2   2.5871851788445306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6307548586890737     
 Born           1   1.8614412611901235E-002
 Born           2   2.5871851776239100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2606835981489022     
 Born           1   1.8614412611913531E-002
 Born           2   2.5871851779468319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6307217447145779     
 Born           1   1.9341461964976152E-002
 Born           2   2.7708796341472836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2614766343652537     
 Born           1   1.8614412611884731E-002
 Born           2   2.5871851783375970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2614331224906694     
 Born           1   1.8614412611922877E-002
 Born           2   2.5871851774813581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2614766033655336     
 Born           1   1.9341461964996226E-002
 Born           2   2.7708796330870795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6307983705529159     
 Born           1   1.8614412611911078E-002
 Born           2   2.5871851791470552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2606835981476276     
 Born           1   1.8614412611909693E-002
 Born           2   2.5871851771384453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6307548586892890     
 Born           1   1.8614412611921476E-002
 Born           2   2.5871851768252179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6307217447144811     
 Born           1   1.9341461964987650E-002
 Born           2   2.7708796349460550E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.1076011541020     
 Born           1   1.4998944230381726E-002
 Born           2   1.6393544651931043E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4533240634187301     
 Born           1   1.9341461965006485E-002
 Born           2   2.7708796335763888E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6307983705530074     
 Born           1   1.8614412611922853E-002
 Born           2   2.5871851788445306E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6307548586890737     
 Born           1   1.8614412611901235E-002
 Born           2   2.5871851776239100E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2606835981489022     
 Born           1   1.8614412611913531E-002
 Born           2   2.5871851779468319E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6307217447145779     
 Born           1   1.9341461964976152E-002
 Born           2   2.7708796341472836E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2614766343652537     
 Born           1   1.8614412611884731E-002
 Born           2   2.5871851783375970E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2614331224906694     
 Born           1   1.8614412611922877E-002
 Born           2   2.5871851774813581E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2614766033655336     
 Born           1   1.9341461964996226E-002
 Born           2   2.7708796330870795E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6307983705529159     
 Born           1   1.8614412611911078E-002
 Born           2   2.5871851791470552E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2606835981476276     
 Born           1   1.8614412611909693E-002
 Born           2   2.5871851771384453E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6307548586892890     
 Born           1   1.8614412611921476E-002
 Born           2   2.5871851768252179E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6307217447144811     
 Born           1   1.9341461964987650E-002
 Born           2   2.7708796349460550E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.011942759047981     
 Born           1   1.5106588295330568E-002
 Born           2   1.6576530432756975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1285500548905496     
 Born           1   1.9479730298415498E-002
 Born           2   2.8027400730110120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5997873577678057     
 Born           1   1.8746952037303640E-002
 Born           2   2.6167822236499304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5997435049964515     
 Born           1   1.8746952037320373E-002
 Born           2   2.6167822225099481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1986712888960485     
 Born           1   1.8746952037300375E-002
 Born           2   2.6167822233691000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5997125727444210     
 Born           1   1.9479730298442407E-002
 Born           2   2.8027400713944351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1994561081732504     
 Born           1   1.8746952037306745E-002
 Born           2   2.6167822226096808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1994122553914313     
 Born           1   1.8746952037323360E-002
 Born           2   2.6167822221837753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1994560777035765     
 Born           1   1.9479730298419359E-002
 Born           2   2.8027400726737035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5997873577677151     
 Born           1   1.8746952037313962E-002
 Born           2   2.6167822223247802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1986712888947961     
 Born           1   1.8746952037328381E-002
 Born           2   2.6167822225059965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5997435049966611     
 Born           1   1.8746952037300740E-002
 Born           2   2.6167822236190805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5997125727443247     
 Born           1   1.9479730298412254E-002
 Born           2   2.8027400743000417E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.7111721283425     
 Born           1   1.5106588295330568E-002
 Born           2   1.6576530432756975E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5145658257209895     
 Born           1   1.9479730298415498E-002
 Born           2   2.8027400730110120E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5997873577678057     
 Born           1   1.8746952037303640E-002
 Born           2   2.6167822236499304E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5997435049964515     
 Born           1   1.8746952037320373E-002
 Born           2   2.6167822225099481E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1986712888960485     
 Born           1   1.8746952037300375E-002
 Born           2   2.6167822233691000E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5997125727444210     
 Born           1   1.9479730298442407E-002
 Born           2   2.8027400713944351E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1994561081732504     
 Born           1   1.8746952037306745E-002
 Born           2   2.6167822226096808E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1994122553914313     
 Born           1   1.8746952037323360E-002
 Born           2   2.6167822221837753E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1994560777035765     
 Born           1   1.9479730298419359E-002
 Born           2   2.8027400726737035E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5997873577677151     
 Born           1   1.8746952037313962E-002
 Born           2   2.6167822223247802E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1986712888947961     
 Born           1   1.8746952037328381E-002
 Born           2   2.6167822225059965E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5997435049966611     
 Born           1   1.8746952037300740E-002
 Born           2   2.6167822236190805E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5997125727443247     
 Born           1   1.9479730298412254E-002
 Born           2   2.8027400743000417E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.222716879741347     
 Born           1   1.5243152527730907E-002
 Born           2   1.6804999739845163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2081932520563807     
 Born           1   1.9655098123786342E-002
 Born           2   2.8424688459362908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5642775412339258     
 Born           1   1.8915085282138606E-002
 Born           2   2.6536938735833863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5642333098900347     
 Born           1   1.8915085282116325E-002
 Born           2   2.6536938753936875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1276627996269415     
 Born           1   1.8915085282118379E-002
 Born           2   2.6536938742930542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5642048537362081     
 Born           1   1.9655098123798322E-002
 Born           2   2.8424688441101440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1284381934552865     
 Born           1   1.8915085282101212E-002
 Born           2   2.6536938761312655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1283939621011401     
 Born           1   1.8915085282105198E-002
 Born           2   2.6536938749870435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1284381635898999     
 Born           1   1.9655098123779080E-002
 Born           2   2.8424688472854049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5642775412338366     
 Born           1   1.8915085282137735E-002
 Born           2   2.6536938728633998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1276627996257025     
 Born           1   1.8915085282098048E-002
 Born           2   2.6536938757762614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5642333098902332     
 Born           1   1.8915085282124419E-002
 Born           2   2.6536938739471459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5642048537361108     
 Born           1   1.9655098123791952E-002
 Born           2   2.8424688444397655E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9520281842110     
 Born           1   1.5243152527730907E-002
 Born           2   1.6804999739845163E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5912287730923174     
 Born           1   1.9655098123786342E-002
 Born           2   2.8424688459362908E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5642775412339258     
 Born           1   1.8915085282138606E-002
 Born           2   2.6536938735833863E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5642333098900347     
 Born           1   1.8915085282116325E-002
 Born           2   2.6536938753936875E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1276627996269415     
 Born           1   1.8915085282118379E-002
 Born           2   2.6536938742930542E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5642048537362081     
 Born           1   1.9655098123798322E-002
 Born           2   2.8424688441101440E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1284381934552865     
 Born           1   1.8915085282101212E-002
 Born           2   2.6536938761312655E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1283939621011401     
 Born           1   1.8915085282105198E-002
 Born           2   2.6536938749870435E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1284381635898999     
 Born           1   1.9655098123779080E-002
 Born           2   2.8424688472854049E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5642775412338366     
 Born           1   1.8915085282137735E-002
 Born           2   2.6536938728633998E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1276627996257025     
 Born           1   1.8915085282098048E-002
 Born           2   2.6536938757762614E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5642333098902332     
 Born           1   1.8915085282124419E-002
 Born           2   2.6536938739471459E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5642048537361108     
 Born           1   1.9655098123791952E-002
 Born           2   2.8424688444397655E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.125520870489236     
 Born           1   1.5413152890080873E-002
 Born           2   1.7084776756101200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3057574166553279     
 Born           1   1.9873339484483353E-002
 Born           2   2.8910535143411277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5249125246961928     
 Born           1   1.9124363006792999E-002
 Born           2   2.6988401644714676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5248678884066118     
 Born           1   1.9124363006777317E-002
 Born           2   2.6988401639456844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0489451425278027     
 Born           1   1.9124363006803403E-002
 Born           2   2.6988401640614115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5248421494262216     
 Born           1   1.9873339484493324E-002
 Born           2   2.8910535130405831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0497100669964086     
 Born           1   1.9124363006777518E-002
 Born           2   2.6988401662747591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0496654306968018     
 Born           1   1.9124363006789338E-002
 Born           2   2.6988401625118575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0497100377975759     
 Born           1   1.9873339484481372E-002
 Born           2   2.8910535144170032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5249125246961022     
 Born           1   1.9124363006798831E-002
 Born           2   2.6988401628619874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0489451425265814     
 Born           1   1.9124363006779041E-002
 Born           2   2.6988401629660915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5248678884068005     
 Born           1   1.9124363006789099E-002
 Born           2   2.6988401651542273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5248421494261275     
 Born           1   1.9873339484487135E-002
 Born           2   2.8910535124671503E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.1211905908403     
 Born           1   1.5413152890080873E-002
 Born           2   1.7084776756101200E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6852807798195446     
 Born           1   1.9873339484483353E-002
 Born           2   2.8910535143411277E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5249125246961928     
 Born           1   1.9124363006792999E-002
 Born           2   2.6988401644714676E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5248678884066118     
 Born           1   1.9124363006777317E-002
 Born           2   2.6988401639456844E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0489451425278027     
 Born           1   1.9124363006803403E-002
 Born           2   2.6988401640614115E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5248421494262216     
 Born           1   1.9873339484493324E-002
 Born           2   2.8910535130405831E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0497100669964086     
 Born           1   1.9124363006777518E-002
 Born           2   2.6988401662747591E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0496654306968018     
 Born           1   1.9124363006789338E-002
 Born           2   2.6988401625118575E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0497100377975759     
 Born           1   1.9873339484481372E-002
 Born           2   2.8910535144170032E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5249125246961022     
 Born           1   1.9124363006798831E-002
 Born           2   2.6988401628619874E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0489451425265814     
 Born           1   1.9124363006779041E-002
 Born           2   2.6988401629660915E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5248678884068005     
 Born           1   1.9124363006789099E-002
 Born           2   2.6988401651542273E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5248421494261275     
 Born           1   1.9873339484487135E-002
 Born           2   2.8910535124671503E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.718249514300371     
 Born           1   1.5621897684715072E-002
 Born           2   1.7422806976204748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4235140374805821     
 Born           1   2.0141242677849679E-002
 Born           2   2.9496731017656656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4823603375803107     
 Born           1   1.9381310052952076E-002
 Born           2   2.7533192894073394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4823152812088285     
 Born           1   1.9381310052954324E-002
 Born           2   2.7533192903203230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9638541727547407     
 Born           1   1.9381310052973486E-002
 Born           2   2.7533192871201685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4822924457455495     
 Born           1   2.0141242677835774E-002
 Born           2   2.9496731006063207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9646077554027190     
 Born           1   1.9381310052958151E-002
 Born           2   2.7533192897971046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9645626990214700     
 Born           1   1.9381310052917790E-002
 Born           2   2.7533192918311678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9646077269203310     
 Born           1   2.0141242677853971E-002
 Born           2   2.9496731009460660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4823603375802246     
 Born           1   1.9381310052963341E-002
 Born           2   2.7533192883937564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9638541727535390     
 Born           1   1.9381310052921322E-002
 Born           2   2.7533192893244128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4823152812090070     
 Born           1   1.9381310052957915E-002
 Born           2   2.7533192880527999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4822924457454620     
 Born           1   2.0141242677852080E-002
 Born           2   2.9496730995610970E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.5318439042169     
 Born           1   1.5621897684715072E-002
 Born           2   1.7422806976204748E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7989231097126810     
 Born           1   2.0141242677849679E-002
 Born           2   2.9496731017656656E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4823603375803107     
 Born           1   1.9381310052952076E-002
 Born           2   2.7533192894073394E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4823152812088285     
 Born           1   1.9381310052954324E-002
 Born           2   2.7533192903203230E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9638541727547407     
 Born           1   1.9381310052973486E-002
 Born           2   2.7533192871201685E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4822924457455495     
 Born           1   2.0141242677835774E-002
 Born           2   2.9496731006063207E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9646077554027190     
 Born           1   1.9381310052958151E-002
 Born           2   2.7533192897971046E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9645626990214700     
 Born           1   1.9381310052917790E-002
 Born           2   2.7533192918311678E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9646077269203310     
 Born           1   2.0141242677853971E-002
 Born           2   2.9496731009460660E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4823603375802246     
 Born           1   1.9381310052963341E-002
 Born           2   2.7533192883937564E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9638541727535390     
 Born           1   1.9381310052921322E-002
 Born           2   2.7533192893244128E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4823152812090070     
 Born           1   1.9381310052957915E-002
 Born           2   2.7533192880527999E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4822924457454620     
 Born           1   2.0141242677852080E-002
 Born           2   2.9496730995610970E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.025825628073878     
 Born           1   1.5875469276724525E-002
 Born           2   1.7827183006909520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5638441464372033     
 Born           1   2.0466590238167982E-002
 Born           2   3.0197036370788677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4622339371073081     
 Born           1   1.9693405796215119E-002
 Born           2   2.8184126747742300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4372234005129831     
 Born           1   1.9693405796236223E-002
 Born           2   2.8184126716482884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9297791251684542     
 Born           1   1.9693405796229971E-002
 Born           2   2.8184126727974878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4675452130048399     
 Born           1   2.0466590238176308E-002
 Born           2   3.0197036341273163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8744270293598104     
 Born           1   1.9693405796202247E-002
 Born           2   2.8184126739279444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9297791251637619     
 Born           1   1.9693405796224243E-002
 Born           2   2.8184126721036069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8744270016316573     
 Born           1   2.0466590238170358E-002
 Born           2   3.0197036357126049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4622339371075457     
 Born           1   1.9693405796221530E-002
 Born           2   2.8184126715194256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9297791251673067     
 Born           1   1.9693405796217620E-002
 Born           2   2.8184126731781871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4372234005131537     
 Born           1   1.9693405796230561E-002
 Born           2   2.8184126742907781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4675452130047990     
 Born           1   2.0466590238176225E-002
 Born           2   3.0197036356573306E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.5082658188971     
 Born           1   1.5875469276724525E-002
 Born           2   1.7827183006909520E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9344149752473712     
 Born           1   2.0466590238167982E-002
 Born           2   3.0197036370788677E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4622339371073081     
 Born           1   1.9693405796215119E-002
 Born           2   2.8184126747742300E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4372234005129831     
 Born           1   1.9693405796236223E-002
 Born           2   2.8184126716482884E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9297791251684542     
 Born           1   1.9693405796229971E-002
 Born           2   2.8184126727974878E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4675452130048399     
 Born           1   2.0466590238176308E-002
 Born           2   3.0197036341273163E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8744270293598104     
 Born           1   1.9693405796202247E-002
 Born           2   2.8184126739279444E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9297791251637619     
 Born           1   1.9693405796224243E-002
 Born           2   2.8184126721036069E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8744270016316573     
 Born           1   2.0466590238170358E-002
 Born           2   3.0197036357126049E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4622339371075457     
 Born           1   1.9693405796221530E-002
 Born           2   2.8184126715194256E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9297791251673067     
 Born           1   1.9693405796217620E-002
 Born           2   2.8184126731781871E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4372234005131537     
 Born           1   1.9693405796230561E-002
 Born           2   2.8184126742907781E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4675452130047990     
 Born           1   2.0466590238176225E-002
 Born           2   3.0197036356573306E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.106832982342578     
 Born           1   1.6180640680360913E-002
 Born           2   1.8307098552260620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7288924551901284     
 Born           1   2.0858059692080055E-002
 Born           2   3.1027120919144109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4757520507774080     
 Born           1   2.0068988257544378E-002
 Born           2   2.8955791859686308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3901577493623400     
 Born           1   2.0068988257514804E-002
 Born           2   2.8955791881753993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9569183988881562     
 Born           1   2.0068988257530080E-002
 Born           2   2.8955791858475411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4811663764996243     
 Born           1   2.0858059692062569E-002
 Born           2   3.1027120905684911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7802988445192751     
 Born           1   2.0068988257503455E-002
 Born           2   2.8955791886217749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9569183988834107     
 Born           1   2.0068988257520185E-002
 Born           2   2.8955791862296014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7802988175721666     
 Born           1   2.0858059692068668E-002
 Born           2   3.1027120926029382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4757520507776465     
 Born           1   2.0068988257520615E-002
 Born           2   2.8955791877561096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9569183988869998     
 Born           1   2.0068988257516112E-002
 Born           2   2.8955791861072369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3901577493624964     
 Born           1   2.0068988257538414E-002
 Born           2   2.8955791873174902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4811663764995848     
 Born           1   2.0858059692054228E-002
 Born           2   3.1027120915416649E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.37198853078792     
 Born           1   1.6180640680360913E-002
 Born           2   1.8307098552260620E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0937003612105993     
 Born           1   2.0858059692080055E-002
 Born           2   3.1027120919144109E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4757520507774080     
 Born           1   2.0068988257544378E-002
 Born           2   2.8955791859686308E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3901577493623400     
 Born           1   2.0068988257514804E-002
 Born           2   2.8955791881753993E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9569183988881562     
 Born           1   2.0068988257530080E-002
 Born           2   2.8955791858475411E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4811663764996243     
 Born           1   2.0858059692062569E-002
 Born           2   3.1027120905684911E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7802988445192751     
 Born           1   2.0068988257503455E-002
 Born           2   2.8955791886217749E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9569183988834107     
 Born           1   2.0068988257520185E-002
 Born           2   2.8955791862296014E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7802988175721666     
 Born           1   2.0858059692068668E-002
 Born           2   3.1027120926029382E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4757520507776465     
 Born           1   2.0068988257520615E-002
 Born           2   2.8955791877561096E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9569183988869998     
 Born           1   2.0068988257516112E-002
 Born           2   2.8955791861072369E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3901577493624964     
 Born           1   2.0068988257538414E-002
 Born           2   2.8955791873174902E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4811663764995848     
 Born           1   2.0858059692054228E-002
 Born           2   3.1027120915416649E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.061155191489469     
 Born           1   1.6544667492621991E-002
 Born           2   1.8872653411345231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9198741999035374     
 Born           1   2.1324972533049255E-002
 Born           2   3.2004264948930580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4939527915152513     
 Born           1   2.0517012227650525E-002
 Born           2   2.9864271603837559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3415128126064002     
 Born           1   2.0517012227638489E-002
 Born           2   2.9864271569423305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9934424840502594     
 Born           1   2.0517012227684768E-002
 Born           2   2.9864271569866259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4994897252505188     
 Born           1   2.1324972533069957E-002
 Born           2   3.2004264924267135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6830121256370125     
 Born           1   2.0517012227668295E-002
 Born           2   2.9864271577336531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9934424840454374     
 Born           1   2.0517012227634118E-002
 Born           2   2.9864271613217717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6830120994889359     
 Born           1   2.1324972533049255E-002
 Born           2   3.2004264962678243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4939527915154920     
 Born           1   2.0517012227675890E-002
 Born           2   2.9864271575572507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9934424840490879     
 Born           1   2.0517012227644016E-002
 Born           2   2.9864271603124547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3415128126065459     
 Born           1   2.0517012227654566E-002
 Born           2   2.9864271597170095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4994897252504775     
 Born           1   2.1324972533057755E-002
 Born           2   3.2004264920226883E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.42357031037011     
 Born           1   1.6544667492621991E-002
 Born           2   1.8872653411345231E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2776769484891153     
 Born           1   2.1324972533049255E-002
 Born           2   3.2004264948930580E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4939527915152513     
 Born           1   2.0517012227650525E-002
 Born           2   2.9864271603837559E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3415128126064002     
 Born           1   2.0517012227638489E-002
 Born           2   2.9864271569423305E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9934424840502594     
 Born           1   2.0517012227684768E-002
 Born           2   2.9864271569866259E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4994897252505188     
 Born           1   2.1324972533069957E-002
 Born           2   3.2004264924267135E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6830121256370125     
 Born           1   2.0517012227668295E-002
 Born           2   2.9864271577336531E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9934424840454374     
 Born           1   2.0517012227634118E-002
 Born           2   2.9864271613217717E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6830120994889359     
 Born           1   2.1324972533049255E-002
 Born           2   3.2004264962678243E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4939527915154920     
 Born           1   2.0517012227675890E-002
 Born           2   2.9864271575572507E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9934424840490879     
 Born           1   2.0517012227644016E-002
 Born           2   2.9864271603124547E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3415128126065459     
 Born           1   2.0517012227654566E-002
 Born           2   2.9864271597170095E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4994897252504775     
 Born           1   2.1324972533057755E-002
 Born           2   3.2004264920226883E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.033324169687091     
 Born           1   1.6974855676921998E-002
 Born           2   1.9534382197314419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1357940848299757     
 Born           1   2.1876770296124611E-002
 Born           2   3.3146613585943343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5175269616914369     
 Born           1   2.1046544994351747E-002
 Born           2   3.0926447190770262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2913882761007760     
 Born           1   2.1046544994341387E-002
 Born           2   3.0926447191793858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0407353510997259     
 Born           1   2.1046544994359023E-002
 Born           2   3.0926447180551176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5232084275716393     
 Born           1   2.1876770296130162E-002
 Born           2   3.3146613556941708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5827662068152595     
 Born           1   2.1046544994320564E-002
 Born           2   3.0926447195987193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0407353510948303     
 Born           1   2.1046544994336582E-002
 Born           2   3.0926447194199492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5827661814789078     
 Born           1   2.1876770296121405E-002
 Born           2   3.3146613584434229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5175269616916816     
 Born           1   2.1046544994358547E-002
 Born           2   3.0926447184112685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0407353510985393     
 Born           1   2.1046544994342126E-002
 Born           2   3.0926447205648816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2913882761009150     
 Born           1   2.1046544994335465E-002
 Born           2   3.0926447188075004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5232084275715949     
 Born           1   2.1876770296121343E-002
 Born           2   3.3146613582402163E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.91744867258956     
 Born           1   1.6974855676921998E-002
 Born           2   1.9534382197314419E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4848675112290906     
 Born           1   2.1876770296124611E-002
 Born           2   3.3146613585943343E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5175269616914369     
 Born           1   2.1046544994351747E-002
 Born           2   3.0926447190770262E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2913882761007760     
 Born           1   2.1046544994341387E-002
 Born           2   3.0926447191793858E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0407353510997259     
 Born           1   2.1046544994359023E-002
 Born           2   3.0926447180551176E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5232084275716393     
 Born           1   2.1876770296130162E-002
 Born           2   3.3146613556941708E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5827662068152595     
 Born           1   2.1046544994320564E-002
 Born           2   3.0926447195987193E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0407353510948303     
 Born           1   2.1046544994336582E-002
 Born           2   3.0926447194199492E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5827661814789078     
 Born           1   2.1876770296121405E-002
 Born           2   3.3146613584434229E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5175269616916816     
 Born           1   2.1046544994358547E-002
 Born           2   3.0926447184112685E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0407353510985393     
 Born           1   2.1046544994342126E-002
 Born           2   3.0926447205648816E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2913882761009150     
 Born           1   2.1046544994335465E-002
 Born           2   3.0926447188075004E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5232084275715949     
 Born           1   2.1876770296121343E-002
 Born           2   3.3146613582402163E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.198722123230969     
 Born           1   1.7477746563969703E-002
 Born           2   2.0302296900489179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3713026349220616     
 Born           1   2.2522024773341677E-002
 Born           2   3.4471645471807008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5469977372022816     
 Born           1   2.1665814253142627E-002
 Born           2   3.2158569515363145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2394309694579593     
 Born           1   2.1665814253133870E-002
 Born           2   3.2158569518207441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0998454593765832     
 Born           1   2.1665814253136663E-002
 Born           2   3.2158569511914827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5528477672145558     
 Born           1   2.2522024773334627E-002
 Born           2   3.4471645476002857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4788547180807896     
 Born           1   2.1665814253125363E-002
 Born           2   3.2158569520770299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0998454593715827     
 Born           1   2.1665814253112540E-002
 Born           2   3.2158569518152283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4788546935686950     
 Born           1   2.2522024773339866E-002
 Born           2   3.4471645470319083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5469977372025254     
 Born           1   2.1665814253138689E-002
 Born           2   3.2158569524185400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0998454593753779     
 Born           1   2.1665814253130689E-002
 Born           2   3.2158569507894795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2394309694580854     
 Born           1   2.1665814253132843E-002
 Born           2   3.2158569522537779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5528477672145122     
 Born           1   2.2522024773336143E-002
 Born           2   3.4471645469654657E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.02646791703398     
 Born           1   1.7477746563969703E-002
 Born           2   2.0302296900489179E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7092306748739228     
 Born           1   2.2522024773341677E-002
 Born           2   3.4471645471807008E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5469977372022816     
 Born           1   2.1665814253142627E-002
 Born           2   3.2158569515363145E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2394309694579593     
 Born           1   2.1665814253133870E-002
 Born           2   3.2158569518207441E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0998454593765832     
 Born           1   2.1665814253136663E-002
 Born           2   3.2158569511914827E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5528477672145558     
 Born           1   2.2522024773334627E-002
 Born           2   3.4471645476002857E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4788547180807896     
 Born           1   2.1665814253125363E-002
 Born           2   3.2158569520770299E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0998454593715827     
 Born           1   2.1665814253112540E-002
 Born           2   3.2158569518152283E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4788546935686950     
 Born           1   2.2522024773339866E-002
 Born           2   3.4471645470319083E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5469977372025254     
 Born           1   2.1665814253138689E-002
 Born           2   3.2158569524185400E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0998454593753779     
 Born           1   2.1665814253130689E-002
 Born           2   3.2158569507894795E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2394309694580854     
 Born           1   2.1665814253132843E-002
 Born           2   3.2158569522537779E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5528477672145122     
 Born           1   2.2522024773336143E-002
 Born           2   3.4471645469654657E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.712569111391016     
 Born           1   1.8057716638238783E-002
 Born           2   2.1184126970402704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6136516115436992     
 Born           1   2.3266695970906335E-002
 Born           2   3.5993338652412169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5825479559868456     
 Born           1   2.2380533066563766E-002
 Born           2   3.3573617252890326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2488875698088062     
 Born           1   2.2380533066561084E-002
 Born           2   3.3573617242269346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1711398714600216     
 Born           1   2.2380533066550048E-002
 Born           2   3.3573617258349291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5885919692077812     
 Born           1   2.3266695970910765E-002
 Born           2   3.5993338649038749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4798772164296361     
 Born           1   2.2380533066531646E-002
 Born           2   3.3573617279401705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1711398714549084     
 Born           1   2.2380533066532784E-002
 Born           2   3.3573617269831256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4798252888836103     
 Born           1   2.3266695970923582E-002
 Born           2   3.5993338642344878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5825479559870961     
 Born           1   2.2380533066549933E-002
 Born           2   3.3573617250610554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1711398714587951     
 Born           1   2.2380533066531035E-002
 Born           2   3.3573617248847837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2488875698101727     
 Born           1   2.2380533066568203E-002
 Born           2   3.3573617248158014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5885919692077382     
 Born           1   2.3266695970900850E-002
 Born           2   3.5993338653233940E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.79199601430037     
 Born           1   1.8057716638238783E-002
 Born           2   2.1184126970402704E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9371099796929396     
 Born           1   2.3266695970906335E-002
 Born           2   3.5993338652412169E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5825479559868456     
 Born           1   2.2380533066563766E-002
 Born           2   3.3573617252890326E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2488875698088062     
 Born           1   2.2380533066561084E-002
 Born           2   3.3573617242269346E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1711398714600216     
 Born           1   2.2380533066550048E-002
 Born           2   3.3573617258349291E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5885919692077812     
 Born           1   2.3266695970910765E-002
 Born           2   3.5993338649038749E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4798772164296361     
 Born           1   2.2380533066531646E-002
 Born           2   3.3573617279401705E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1711398714549084     
 Born           1   2.2380533066532784E-002
 Born           2   3.3573617269831256E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4798252888836103     
 Born           1   2.3266695970923582E-002
 Born           2   3.5993338642344878E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5825479559870961     
 Born           1   2.2380533066549933E-002
 Born           2   3.3573617250610554E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1711398714587951     
 Born           1   2.2380533066531035E-002
 Born           2   3.3573617248847837E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2488875698101727     
 Born           1   2.2380533066568203E-002
 Born           2   3.3573617248158014E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5885919692077382     
 Born           1   2.3266695970900850E-002
 Born           2   3.5993338653233940E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.611496219655276     
 Born           1   1.8714538264204047E-002
 Born           2   2.2182327135140495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8396812682408976     
 Born           1   2.4111263346622131E-002
 Born           2   3.7717330925002602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6237552670196842     
 Born           1   2.3191142275429382E-002
 Born           2   3.5176788069477964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2847861152855522     
 Born           1   2.3191142275404752E-002
 Born           2   3.5176788087473911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2537737950848387     
 Born           1   2.3191142275430423E-002
 Born           2   3.5176788083773746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6300185927870525     
 Born           1   2.4111263346608118E-002
 Born           2   3.7717330923849248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5514762075023620     
 Born           1   2.3191142275422943E-002
 Born           2   3.5176788072621053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2537737950796002     
 Born           1   2.3191142275419973E-002
 Born           2   3.5176788075092749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5514220026019920     
 Born           1   2.4111263346615539E-002
 Born           2   3.7717330918122878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6237552670199391     
 Born           1   2.3191142275431099E-002
 Born           2   3.5176788068921701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2537737950835943     
 Born           1   2.3191142275420698E-002
 Born           2   3.5176788071994371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2847861152869688     
 Born           1   2.3191142275431849E-002
 Born           2   3.5176788069981597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6300185927870081     
 Born           1   2.4111263346611834E-002
 Born           2   3.7717330918371032E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.05552384947350     
 Born           1   1.8714538264204047E-002
 Born           2   2.2182327135140495E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1443341118238655     
 Born           1   2.4111263346622131E-002
 Born           2   3.7717330925002602E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6237552670196842     
 Born           1   2.3191142275429382E-002
 Born           2   3.5176788069477964E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2847861152855522     
 Born           1   2.3191142275404752E-002
 Born           2   3.5176788087473911E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2537737950848387     
 Born           1   2.3191142275430423E-002
 Born           2   3.5176788083773746E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6300185927870525     
 Born           1   2.4111263346608118E-002
 Born           2   3.7717330923849248E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5514762075023620     
 Born           1   2.3191142275422943E-002
 Born           2   3.5176788072621053E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2537737950796002     
 Born           1   2.3191142275419973E-002
 Born           2   3.5176788075092749E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5514220026019920     
 Born           1   2.4111263346615539E-002
 Born           2   3.7717330918122878E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6237552670199391     
 Born           1   2.3191142275431099E-002
 Born           2   3.5176788068921701E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2537737950835943     
 Born           1   2.3191142275420698E-002
 Born           2   3.5176788071994371E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2847861152869688     
 Born           1   2.3191142275431849E-002
 Born           2   3.5176788069981597E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6300185927870081     
 Born           1   2.4111263346611834E-002
 Born           2   3.7717330918371032E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.919018526593177     
 Born           1   1.9439864681674898E-002
 Born           2   2.3289406623651075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0505499898841890     
 Born           1   2.5046365398003704E-002
 Born           2   3.9633321841906558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6692166380992974     
 Born           1   2.4088620209060635E-002
 Born           2   3.6958423390576749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3243884714133225     
 Born           1   2.4088620209034031E-002
 Born           2   3.6958423409385760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3449384574438099     
 Born           1   2.4088620209058369E-002
 Born           2   3.6958423381400699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6757218979003929     
 Born           1   2.5046365398008901E-002
 Born           2   3.9633321813563656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6304636800282610     
 Born           1   2.4088620209072216E-002
 Born           2   3.6958423383657337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3449384574384320     
 Born           1   2.4088620209041726E-002
 Born           2   3.6958423389575184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6304069612070951     
 Born           1   2.5046365398011864E-002
 Born           2   3.9633321823288923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6692166380995541     
 Born           1   2.4088620209067765E-002
 Born           2   3.6958423385916184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3449384574425434     
 Born           1   2.4088620209047729E-002
 Born           2   3.6958423384714651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3243884714147955     
 Born           1   2.4088620209062789E-002
 Born           2   3.6958423399531568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6757218979003476     
 Born           1   2.5046365398011621E-002
 Born           2   3.9633321822992753E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.37168477953776     
 Born           1   1.9439864681674898E-002
 Born           2   2.3289406623651075E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2965084641724207     
 Born           1   2.5046365398003704E-002
 Born           2   3.9633321841906558E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6692166380992974     
 Born           1   2.4088620209060635E-002
 Born           2   3.6958423390576749E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3243884714133225     
 Born           1   2.4088620209034031E-002
 Born           2   3.6958423409385760E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3449384574438099     
 Born           1   2.4088620209058369E-002
 Born           2   3.6958423381400699E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6757218979003929     
 Born           1   2.5046365398008901E-002
 Born           2   3.9633321813563656E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6304636800282610     
 Born           1   2.4088620209072216E-002
 Born           2   3.6958423383657337E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3449384574384320     
 Born           1   2.4088620209041726E-002
 Born           2   3.6958423389575184E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6304069612070951     
 Born           1   2.5046365398011864E-002
 Born           2   3.9633321823288923E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6692166380995541     
 Born           1   2.4088620209067765E-002
 Born           2   3.6958423385916184E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3449384574425434     
 Born           1   2.4088620209047729E-002
 Born           2   3.6958423384714651E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3243884714147955     
 Born           1   2.4088620209062789E-002
 Born           2   3.6958423399531568E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6757218979003476     
 Born           1   2.5046365398011621E-002
 Born           2   3.9633321822992753E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.206240080753886     
 Born           1   2.0212444732186346E-002
 Born           2   2.4481442288839313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6988769680137183     
 Born           1   2.6046910509745065E-002
 Born           2   4.1704425295696859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7160837522716164     
 Born           1   2.5048824970365220E-002
 Born           2   3.8884097691772893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3652140312496472     
 Born           1   2.5048824970340836E-002
 Born           2   3.8884097701351847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4389303682023549     
 Born           1   2.5048824970356581E-002
 Born           2   3.8884097692863452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7228467117590953     
 Born           1   2.6046910509752372E-002
 Born           2   4.1704425288683616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7118982169777262     
 Born           1   2.5048824970341058E-002
 Born           2   3.8884097708021160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4389303681968251     
 Born           1   2.5048824970336656E-002
 Born           2   3.8884097714308700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7118388074537227     
 Born           1   2.6046910509752209E-002
 Born           2   4.1704425282409243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7160837522718837     
 Born           1   2.5048824970374205E-002
 Born           2   3.8884097696942152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4389303682010555     
 Born           1   2.5048824970350082E-002
 Born           2   3.8884097692686212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3652140312511736     
 Born           1   2.5048824970356570E-002
 Born           2   3.8884097708430494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7228467117590482     
 Born           1   2.6046910509750148E-002
 Born           2   4.1704425299277111E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.91867941896953     
 Born           1   2.0212444732186346E-002
 Born           2   2.4481442288839313E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6988769680137183     
 Born           1   2.6046910509745065E-002
 Born           2   4.1704425295696859E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7160837522716164     
 Born           1   2.5048824970365220E-002
 Born           2   3.8884097691772893E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3652140312496472     
 Born           1   2.5048824970340836E-002
 Born           2   3.8884097701351847E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4389303682023549     
 Born           1   2.5048824970356581E-002
 Born           2   3.8884097692863452E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7228467117590953     
 Born           1   2.6046910509752372E-002
 Born           2   4.1704425288683616E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7118982169777262     
 Born           1   2.5048824970341058E-002
 Born           2   3.8884097708021160E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4389303681968251     
 Born           1   2.5048824970336656E-002
 Born           2   3.8884097714308700E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7118388074537227     
 Born           1   2.6046910509752209E-002
 Born           2   4.1704425282409243E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7160837522718837     
 Born           1   2.5048824970374205E-002
 Born           2   3.8884097696942152E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4389303682010555     
 Born           1   2.5048824970350082E-002
 Born           2   3.8884097692686212E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3652140312511736     
 Born           1   2.5048824970356570E-002
 Born           2   3.8884097708430494E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7228467117590482     
 Born           1   2.6046910509750148E-002
 Born           2   4.1704425299277111E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.127930710806801     
 Born           1   2.0992992252147794E-002
 Born           2   2.5710720925394136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4050924751225020     
 Born           1   2.7065648679146612E-002
 Born           2   4.3854841817640224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7596324839730713     
 Born           1   2.6026321573918210E-002
 Born           2   4.0883150424006030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4031486703540206     
 Born           1   2.6026321573901851E-002
 Born           2   4.0883150427509487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5262886213710578     
 Born           1   2.6026321573927799E-002
 Born           2   4.0883150422142070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7666562544747557     
 Born           1   2.7065648679153318E-002
 Born           2   4.3854841804191082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7875833062899646     
 Born           1   2.6026321573912825E-002
 Born           2   4.0883150422281661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5262886213653717     
 Born           1   2.6026321573898562E-002
 Born           2   4.0883150440252257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7875211437656686     
 Born           1   2.7065648679140807E-002
 Born           2   4.3854841823252888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7596324839733417     
 Born           1   2.6026321573930689E-002
 Born           2   4.0883150420766705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5262886213697326     
 Born           1   2.6026321573893885E-002
 Born           2   4.0883150442361410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4031486703556091     
 Born           1   2.6026321573916052E-002
 Born           2   4.0883150436374845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7666562544747055     
 Born           1   2.7065648679147056E-002
 Born           2   4.3854841796285290E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.45509287382606     
 Born           1   2.0992992252147794E-002
 Born           2   2.5710720925394136E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4050924751225020     
 Born           1   2.7065648679146612E-002
 Born           2   4.3854841817640224E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7596324839730713     
 Born           1   2.6026321573918210E-002
 Born           2   4.0883150424006030E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4031486703540206     
 Born           1   2.6026321573901851E-002
 Born           2   4.0883150427509487E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5262886213710578     
 Born           1   2.6026321573927799E-002
 Born           2   4.0883150422142070E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7666562544747557     
 Born           1   2.7065648679153318E-002
 Born           2   4.3854841804191082E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7875833062899646     
 Born           1   2.6026321573912825E-002
 Born           2   4.0883150422281661E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5262886213653717     
 Born           1   2.6026321573898562E-002
 Born           2   4.0883150440252257E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7875211437656686     
 Born           1   2.7065648679140807E-002
 Born           2   4.3854841823252888E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7596324839733417     
 Born           1   2.6026321573930689E-002
 Born           2   4.0883150420766705E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5262886213697326     
 Born           1   2.6026321573893885E-002
 Born           2   4.0883150442361410E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4031486703556091     
 Born           1   2.6026321573916052E-002
 Born           2   4.0883150436374845E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7666562544747055     
 Born           1   2.7065648679147056E-002
 Born           2   4.3854841796285290E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.184313381706097     
 Born           1   2.1721354882073992E-002
 Born           2   2.6900720553230590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1284297915698538     
 Born           1   2.8029242353772355E-002
 Born           2   4.5960779154780720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7931663523001040     
 Born           1   2.6950614875054162E-002
 Born           2   4.2840252406771567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4323606740942778     
 Born           1   2.6950614875038158E-002
 Born           2   4.2840252409865473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5936008345322916     
 Born           1   2.6950614875060879E-002
 Born           2   4.2840252413053549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8004346248560652     
 Born           1   2.8029242353782347E-002
 Born           2   4.5960779164948545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8458992788055966     
 Born           1   2.6950614875048504E-002
 Born           2   4.2840252417653196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5936008345264847     
 Born           1   2.6950614875026344E-002
 Born           2   4.2840252423674089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8458344808441138     
 Born           1   2.8029242353780702E-002
 Born           2   4.5960779155792139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7931663523003802     
 Born           1   2.6950614875058999E-002
 Born           2   4.2840252401944238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5936008345309434     
 Born           1   2.6950614875028749E-002
 Born           2   4.2840252409599755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4323606740959116     
 Born           1   2.6950614875031337E-002
 Born           2   4.2840252418500913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8004346248560177     
 Born           1   2.8029242353776854E-002
 Born           2   4.5960779165399817E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.41131140102084     
 Born           1   2.1721354882073992E-002
 Born           2   2.6900720553230590E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1284297915698538     
 Born           1   2.8029242353772355E-002
 Born           2   4.5960779154780720E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7931663523001040     
 Born           1   2.6950614875054162E-002
 Born           2   4.2840252406771567E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4323606740942778     
 Born           1   2.6950614875038158E-002
 Born           2   4.2840252409865473E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5936008345322916     
 Born           1   2.6950614875060879E-002
 Born           2   4.2840252413053549E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8004346248560652     
 Born           1   2.8029242353782347E-002
 Born           2   4.5960779164948545E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8458992788055966     
 Born           1   2.6950614875048504E-002
 Born           2   4.2840252417653196E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5936008345264847     
 Born           1   2.6950614875026344E-002
 Born           2   4.2840252423674089E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8458344808441138     
 Born           1   2.8029242353780702E-002
 Born           2   4.5960779155792139E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7931663523003802     
 Born           1   2.6950614875058999E-002
 Born           2   4.2840252401944238E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5936008345309434     
 Born           1   2.6950614875028749E-002
 Born           2   4.2840252409599755E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4323606740959116     
 Born           1   2.6950614875031337E-002
 Born           2   4.2840252418500913E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8004346248560177     
 Born           1   2.8029242353776854E-002
 Born           2   4.5960779165399817E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.595644043914795     
 Born           1   2.2320609776177801E-002
 Born           2   2.7949529831153224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8039892045543429     
 Born           1   2.8842362901434295E-002
 Born           2   4.7854277836182852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8087258349926754     
 Born           1   2.7730099179114551E-002
 Born           2   4.4598999118764517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4459184493398212     
 Born           1   2.7730099179108163E-002
 Born           2   4.4598999114207480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6249229378011822     
 Born           1   2.7730099179129355E-002
 Born           2   4.4598999117464471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8161972751732196     
 Born           1   2.8842362901419172E-002
 Born           2   4.7854277843729469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8730333863824855     
 Born           1   2.7730099179108438E-002
 Born           2   4.4598999117437515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6249229377952785     
 Born           1   2.7730099179091049E-002
 Born           2   4.4598999119338257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8729663071897971     
 Born           1   2.8842362901435402E-002
 Born           2   4.7854277826928841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8087258349929534     
 Born           1   2.7730099179125268E-002
 Born           2   4.4598999117497349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6249229377998260     
 Born           1   2.7730099179114773E-002
 Born           2   4.4598999099464458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4459184493414958     
 Born           1   2.7730099179128574E-002
 Born           2   4.4598999113501624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8161972751731668     
 Born           1   2.8842362901418644E-002
 Born           2   4.7854277841615396E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.21525264353863     
 Born           1   2.2320609776177801E-002
 Born           2   2.7949529831153224E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8039892045543429     
 Born           1   2.8842362901434295E-002
 Born           2   4.7854277836182852E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8087258349926754     
 Born           1   2.7730099179114551E-002
 Born           2   4.4598999118764517E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4459184493398212     
 Born           1   2.7730099179108163E-002
 Born           2   4.4598999114207480E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6249229378011822     
 Born           1   2.7730099179129355E-002
 Born           2   4.4598999117464471E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8161972751732196     
 Born           1   2.8842362901419172E-002
 Born           2   4.7854277843729469E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8730333863824855     
 Born           1   2.7730099179108438E-002
 Born           2   4.4598999117437515E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6249229377952785     
 Born           1   2.7730099179091049E-002
 Born           2   4.4598999119338257E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8729663071897971     
 Born           1   2.8842362901435402E-002
 Born           2   4.7854277826928841E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8087258349929534     
 Born           1   2.7730099179125268E-002
 Born           2   4.4598999117497349E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6249229377998260     
 Born           1   2.7730099179114773E-002
 Born           2   4.4598999099464458E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4459184493414958     
 Born           1   2.7730099179128574E-002
 Born           2   4.4598999113501624E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8161972751731668     
 Born           1   2.8842362901418644E-002
 Born           2   4.7854277841615396E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.380366569707654     
 Born           1   2.2712543291333768E-002
 Born           2   2.8748192108198032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3523456094738222     
 Born           1   2.9405485655218187E-002
 Born           2   4.9350861061060635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7989797909411078     
 Born           1   2.8269172567347352E-002
 Born           2   4.5987691076678121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4374376752877613     
 Born           1   2.8269172567320869E-002
 Born           2   4.5987691085261485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6055667681249126     
 Born           1   2.8269172567334522E-002
 Born           2   4.5987691085331213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8065871827605169     
 Born           1   2.9405485655217445E-002
 Born           2   4.9350861072157878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8562611623391891     
 Born           1   2.8269172567318139E-002
 Born           2   4.5987691076772216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6055667681189778     
 Born           1   2.8269172567322490E-002
 Born           2   4.5987691071355352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8561924072649232     
 Born           1   2.9405485655209378E-002
 Born           2   4.9350861055063188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7989797909413805     
 Born           1   2.8269172567341544E-002
 Born           2   4.5987691082465544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6055667681235644     
 Born           1   2.8269172567317386E-002
 Born           2   4.5987691082761986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4374376752894653     
 Born           1   2.8269172567346634E-002
 Born           2   4.5987691091135868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8065871827604623     
 Born           1   2.9405485655201905E-002
 Born           2   4.9350861076940816E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.87526283684281     
 Born           1   2.2712543291333768E-002
 Born           2   2.8748192108198032E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3523456094738222     
 Born           1   2.9405485655218187E-002
 Born           2   4.9350861061060635E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7989797909411078     
 Born           1   2.8269172567347352E-002
 Born           2   4.5987691076678121E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4374376752877613     
 Born           1   2.8269172567320869E-002
 Born           2   4.5987691085261485E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6055667681249126     
 Born           1   2.8269172567334522E-002
 Born           2   4.5987691085331213E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8065871827605169     
 Born           1   2.9405485655217445E-002
 Born           2   4.9350861072157878E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8562611623391891     
 Born           1   2.8269172567318139E-002
 Born           2   4.5987691076772216E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6055667681189778     
 Born           1   2.8269172567322490E-002
 Born           2   4.5987691071355352E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8561924072649232     
 Born           1   2.9405485655209378E-002
 Born           2   4.9350861055063188E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7989797909413805     
 Born           1   2.8269172567341544E-002
 Born           2   4.5987691082465544E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6055667681235644     
 Born           1   2.8269172567317386E-002
 Born           2   4.5987691082761986E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4374376752894653     
 Born           1   2.8269172567346634E-002
 Born           2   4.5987691091135868E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8065871827604623     
 Born           1   2.9405485655201905E-002
 Born           2   4.9350861076940816E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.596774517569187     
 Born           1   2.2843112009311918E-002
 Born           2   2.9213535670166535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7037808861451467     
 Born           1   2.9645628742315799E-002
 Born           2   5.0301900028142345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7599956231727152     
 Born           1   2.8497782335984368E-002
 Born           2   4.6868112467760148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4034937032714003     
 Born           1   2.8497782335950517E-002
 Born           2   4.6868112479516497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5276484846973997     
 Born           1   2.8497782335975386E-002
 Born           2   4.6868112480858062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7676531024073809     
 Born           1   2.9645628742320251E-002
 Born           2   5.0301900032931862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7887531736231850     
 Born           1   2.8497782335953407E-002
 Born           2   4.6868112468413169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5276484846914826     
 Born           1   2.8497782335975781E-002
 Born           2   4.6868112461556078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7886835385470610     
 Born           1   2.9645628742320546E-002
 Born           2   5.0301900027558780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7599956231729905     
 Born           1   2.8497782335991383E-002
 Born           2   4.6868112471780078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5276484846960567     
 Born           1   2.8497782335946086E-002
 Born           2   4.6868112475002964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4034937032731087     
 Born           1   2.8497782335968325E-002
 Born           2   4.6868112462367285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7676531024073294     
 Born           1   2.9645628742316299E-002
 Born           2   5.0301900030263634E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.63103016730042     
 Born           1   2.2843112009311918E-002
 Born           2   2.9213535670166535E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7037808861451467     
 Born           1   2.9645628742315799E-002
 Born           2   5.0301900028142345E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7599956231727152     
 Born           1   2.8497782335984368E-002
 Born           2   4.6868112467760148E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4034937032714003     
 Born           1   2.8497782335950517E-002
 Born           2   4.6868112479516497E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5276484846973997     
 Born           1   2.8497782335975386E-002
 Born           2   4.6868112480858062E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7676531024073809     
 Born           1   2.9645628742320251E-002
 Born           2   5.0301900032931862E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7887531736231850     
 Born           1   2.8497782335953407E-002
 Born           2   4.6868112468413169E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5276484846914826     
 Born           1   2.8497782335975781E-002
 Born           2   4.6868112461556078E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7886835385470610     
 Born           1   2.9645628742320546E-002
 Born           2   5.0301900027558780E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7599956231729905     
 Born           1   2.8497782335991383E-002
 Born           2   4.6868112471780078E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5276484846960567     
 Born           1   2.8497782335946086E-002
 Born           2   4.6868112475002964E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4034937032731087     
 Born           1   2.8497782335968325E-002
 Born           2   4.6868112462367285E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7676531024073294     
 Born           1   2.9645628742316299E-002
 Born           2   5.0301900030263634E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.682011603493109     
 Born           1   2.2706203960007772E-002
 Born           2   2.9321040619853841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8273260695824725     
 Born           1   2.9546950242396997E-002
 Born           2   5.0650949775356234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6935399426675812     
 Born           1   2.8400818275532796E-002
 Born           2   4.7187970582614144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3456250872510069     
 Born           1   2.8400818275510900E-002
 Born           2   4.7187970592878551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3946978561700032     
 Born           1   2.8400818275524421E-002
 Born           2   4.7187970593936346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7011581899580408     
 Born           1   2.9546950242396782E-002
 Born           2   5.0650949786246550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6735680974206257     
 Born           1   2.8400818275508142E-002
 Born           2   4.7187970597264765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3946978561641865     
 Born           1   2.8400818275506511E-002
 Born           2   4.7187970591095702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6734984313979329     
 Born           1   2.9546950242399842E-002
 Born           2   5.0650949781545110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6935399426678530     
 Born           1   2.8400818275521683E-002
 Born           2   4.7187970592136577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3946978561686922     
 Born           1   2.8400818275495558E-002
 Born           2   4.7187970598967403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3456250872526936     
 Born           1   2.8400818275526540E-002
 Born           2   4.7187970595115260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7011581899579897     
 Born           1   2.9546950242399346E-002
 Born           2   5.0650949775094792E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.26217636132833     
 Born           1   2.2706203960007772E-002
 Born           2   2.9321040619853841E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8273260695824725     
 Born           1   2.9546950242396997E-002
 Born           2   5.0650949775356234E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6935399426675812     
 Born           1   2.8400818275532796E-002
 Born           2   4.7187970582614144E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3456250872510069     
 Born           1   2.8400818275510900E-002
 Born           2   4.7187970592878551E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3946978561700032     
 Born           1   2.8400818275524421E-002
 Born           2   4.7187970593936346E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7011581899580408     
 Born           1   2.9546950242396782E-002
 Born           2   5.0650949786246550E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6735680974206257     
 Born           1   2.8400818275508142E-002
 Born           2   4.7187970597264765E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3946978561641865     
 Born           1   2.8400818275506511E-002
 Born           2   4.7187970591095702E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6734984313979329     
 Born           1   2.9546950242399842E-002
 Born           2   5.0650949781545110E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6935399426678530     
 Born           1   2.8400818275521683E-002
 Born           2   4.7187970592136577E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3946978561686922     
 Born           1   2.8400818275495558E-002
 Born           2   4.7187970598967403E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3456250872526936     
 Born           1   2.8400818275526540E-002
 Born           2   4.7187970595115260E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7011581899579897     
 Born           1   2.9546950242399346E-002
 Born           2   5.0650949775094792E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.685482941270685     
 Born           1   2.2349883829451394E-002
 Born           2   2.9117239690878801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7450349934339648     
 Born           1   2.9161658954462259E-002
 Born           2   5.0459510952416159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6072815654888557     
 Born           1   2.8028572462986186E-002
 Born           2   4.7004828807957329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2705103516246239     
 Born           1   2.8028572462979115E-002
 Born           2   4.7004828803471050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2220669794367121     
 Born           1   2.8028572462995883E-002
 Born           2   4.7004828792074364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6147857243411403     
 Born           1   2.9161658954461725E-002
 Born           2   5.0459510958596166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5240066642684233     
 Born           1   2.8028572462974400E-002
 Born           2   4.7004828806819920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2220669794310322     
 Born           1   2.8028572462957712E-002
 Born           2   4.7004828807032024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5239377020009535     
 Born           1   2.9161658954465156E-002
 Born           2   5.0459510947633689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6072815654891204     
 Born           1   2.8028572462985714E-002
 Born           2   4.7004828804013815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2220669794354340     
 Born           1   2.8028572462974310E-002
 Born           2   4.7004828775142406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2705103516262857     
 Born           1   2.8028572462997767E-002
 Born           2   4.7004828789873942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6147857243410906     
 Born           1   2.9161658954458831E-002
 Born           2   5.0459510966840134E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.73643950576059     
 Born           1   2.2349883829451394E-002
 Born           2   2.9117239690878801E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7450349934339648     
 Born           1   2.9161658954462259E-002
 Born           2   5.0459510952416159E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6072815654888557     
 Born           1   2.8028572462986186E-002
 Born           2   4.7004828807957329E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2705103516246239     
 Born           1   2.8028572462979115E-002
 Born           2   4.7004828803471050E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2220669794367121     
 Born           1   2.8028572462995883E-002
 Born           2   4.7004828792074364E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6147857243411403     
 Born           1   2.9161658954461725E-002
 Born           2   5.0459510958596166E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5240066642684233     
 Born           1   2.8028572462974400E-002
 Born           2   4.7004828806819920E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2220669794310322     
 Born           1   2.8028572462957712E-002
 Born           2   4.7004828807032024E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5239377020009535     
 Born           1   2.9161658954465156E-002
 Born           2   5.0459510947633689E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6072815654891204     
 Born           1   2.8028572462985714E-002
 Born           2   4.7004828804013815E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2220669794354340     
 Born           1   2.8028572462974310E-002
 Born           2   4.7004828775142406E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2705103516262857     
 Born           1   2.8028572462997767E-002
 Born           2   4.7004828789873942E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6147857243410906     
 Born           1   2.9161658954458831E-002
 Born           2   5.0459510966840134E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.220083813959633     
 Born           1   2.1860176257876972E-002
 Born           2   2.8702308153763995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5207727257661929     
 Born           1   2.8592985626130201E-002
 Born           2   4.9884275577840596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5125737465692581     
 Born           1   2.7480347311875746E-002
 Born           2   4.6464852910627515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1880366280566133     
 Born           1   2.7480347311843106E-002
 Born           2   4.6464852926774951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0324901473802210     
 Born           1   2.7480347311857722E-002
 Born           2   4.6464852930460060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5199167418660364     
 Born           1   2.8592985626124803E-002
 Born           2   4.9884275578667828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3597649003538752     
 Born           1   2.7480347311851082E-002
 Born           2   4.6464852908264646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0324901473747170     
 Born           1   2.7480347311849458E-002
 Born           2   4.6464852913815137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3596971329462519     
 Born           1   2.8592985626123543E-002
 Born           2   4.9884275576568034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5125737465695126     
 Born           1   2.7480347311869761E-002
 Born           2   4.6464852908106013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0324901473789962     
 Born           1   2.7480347311831566E-002
 Born           2   4.6464852930543625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1880366280582328     
 Born           1   2.7480347311853125E-002
 Born           2   4.6464852930863390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5199167418659871     
 Born           1   2.8592985626118162E-002
 Born           2   4.9884275581169699E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.35172782814288     
 Born           1   2.1860176257876972E-002
 Born           2   2.8702308153763995E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5207727257661929     
 Born           1   2.8592985626130201E-002
 Born           2   4.9884275577840596E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5125737465692581     
 Born           1   2.7480347311875746E-002
 Born           2   4.6464852910627515E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1880366280566133     
 Born           1   2.7480347311843106E-002
 Born           2   4.6464852926774951E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0324901473802210     
 Born           1   2.7480347311857722E-002
 Born           2   4.6464852930460060E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5199167418660364     
 Born           1   2.8592985626124803E-002
 Born           2   4.9884275578667828E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3597649003538752     
 Born           1   2.7480347311851082E-002
 Born           2   4.6464852908264646E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0324901473747170     
 Born           1   2.7480347311849458E-002
 Born           2   4.6464852913815137E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3596971329462519     
 Born           1   2.8592985626123543E-002
 Born           2   4.9884275576568034E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5125737465695126     
 Born           1   2.7480347311869761E-002
 Born           2   4.6464852908106013E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0324901473789962     
 Born           1   2.7480347311831566E-002
 Born           2   4.6464852930543625E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1880366280582328     
 Born           1   2.7480347311853125E-002
 Born           2   4.6464852930863390E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5199167418659871     
 Born           1   2.8592985626118162E-002
 Born           2   4.9884275581169699E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.167221165105339     
 Born           1   2.1333818656608449E-002
 Born           2   2.8196075795675074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2334997648198378     
 Born           1   2.7962158773401642E-002
 Born           2   4.9122982850773771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4212450850322709     
 Born           1   2.6872704515827673E-002
 Born           2   4.5752352115940956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1085049912491787     
 Born           1   2.6872704515813025E-002
 Born           2   4.5752352112237945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8496569299246728     
 Born           1   2.6872704515841197E-002
 Born           2   4.5752352109594457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4284122120945599     
 Born           1   2.7962158773399960E-002
 Born           2   4.9122982844785194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2013662147793518     
 Born           1   2.6872704515812171E-002
 Born           2   4.5752352112319538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8496569299193339     
 Born           1   2.6872704515811904E-002
 Born           2   4.5752352118462458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2012998397688062     
 Born           1   2.7962158773393028E-002
 Born           2   4.9122982856974960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4212450850325160     
 Born           1   2.6872704515840711E-002
 Born           2   4.5752352107506080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8496569299234871     
 Born           1   2.6872704515819506E-002
 Born           2   4.5752352109901571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1085049912507587     
 Born           1   2.6872704515830691E-002
 Born           2   4.5752352117388475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4284122120945151     
 Born           1   2.7962158773401177E-002
 Born           2   4.9122982851754032E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.90150678946850     
 Born           1   2.1333818656608449E-002
 Born           2   2.8196075795675074E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2334997648198378     
 Born           1   2.7962158773401642E-002
 Born           2   4.9122982850773771E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4212450850322709     
 Born           1   2.6872704515827673E-002
 Born           2   4.5752352115940956E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1085049912491787     
 Born           1   2.6872704515813025E-002
 Born           2   4.5752352112237945E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8496569299246728     
 Born           1   2.6872704515841197E-002
 Born           2   4.5752352109594457E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4284122120945599     
 Born           1   2.7962158773399960E-002
 Born           2   4.9122982844785194E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2013662147793518     
 Born           1   2.6872704515812171E-002
 Born           2   4.5752352112319538E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8496569299193339     
 Born           1   2.6872704515811904E-002
 Born           2   4.5752352118462458E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2012998397688062     
 Born           1   2.7962158773393028E-002
 Born           2   4.9122982856974960E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4212450850325160     
 Born           1   2.6872704515840711E-002
 Born           2   4.5752352107506080E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8496569299234871     
 Born           1   2.6872704515819506E-002
 Born           2   4.5752352109901571E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1085049912507587     
 Born           1   2.6872704515830691E-002
 Born           2   4.5752352117388475E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4284122120945151     
 Born           1   2.7962158773401177E-002
 Born           2   4.9122982851754032E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.346133791723169     
 Born           1   2.0855825580401326E-002
 Born           2   2.7707910399313642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9536561875795293     
 Born           1   2.7379013633565014E-002
 Born           2   4.8362335613849566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3431719423249002     
 Born           1   2.6311221789954882E-002
 Born           2   4.5041275459326299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0405163814103862     
 Born           1   2.6311221789936941E-002
 Born           2   4.5041275459938426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6933492987149874     
 Born           1   2.6311221789947218E-002
 Born           2   4.5041275472497899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3501777443485432     
 Born           1   2.7379013633559823E-002
 Born           2   4.8362335604365548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0659485400671942     
 Born           1   2.6311221789928174E-002
 Born           2   4.5041275467408173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6933492987098004     
 Born           1   2.6311221789926446E-002
 Born           2   4.5041275461611716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0658834841446581     
 Born           1   2.7379013633569805E-002
 Born           2   4.8362335616519204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3431719423251351     
 Born           1   2.6311221789952325E-002
 Born           2   4.5041275462081345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6933492987138301     
 Born           1   2.6311221789926606E-002
 Born           2   4.5041275469041252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0405163814119227     
 Born           1   2.6311221789949237E-002
 Born           2   4.5041275463692273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3501777443484975     
 Born           1   2.7379013633559133E-002
 Born           2   4.8362335600773919E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.27087891238273     
 Born           1   2.0855825580401326E-002
 Born           2   2.7707910399313642E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9536561875795293     
 Born           1   2.7379013633565014E-002
 Born           2   4.8362335613849566E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3431719423249002     
 Born           1   2.6311221789954882E-002
 Born           2   4.5041275459326299E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0405163814103862     
 Born           1   2.6311221789936941E-002
 Born           2   4.5041275459938426E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6933492987149874     
 Born           1   2.6311221789947218E-002
 Born           2   4.5041275472497899E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3501777443485432     
 Born           1   2.7379013633559823E-002
 Born           2   4.8362335604365548E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0659485400671942     
 Born           1   2.6311221789928174E-002
 Born           2   4.5041275467408173E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6933492987098004     
 Born           1   2.6311221789926446E-002
 Born           2   4.5041275461611716E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0658834841446581     
 Born           1   2.7379013633569805E-002
 Born           2   4.8362335616519204E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3431719423251351     
 Born           1   2.6311221789952325E-002
 Born           2   4.5041275462081345E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6933492987138301     
 Born           1   2.6311221789926606E-002
 Born           2   4.5041275469041252E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0405163814119227     
 Born           1   2.6311221789949237E-002
 Born           2   4.5041275463692273E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3501777443484975     
 Born           1   2.7379013633559133E-002
 Born           2   4.8362335600773919E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.330981915209488     
 Born           1   2.0489040451191893E-002
 Born           2   2.7321066246634197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7322110704549925     
 Born           1   2.6926737698673736E-002
 Born           2   4.7748144962287648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2853339177523728     
 Born           1   2.5875844914733798E-002
 Born           2   4.4467432921692845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9901490585528627     
 Born           1   2.5875844914721620E-002
 Born           2   4.4467432915811570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5775485992442411     
 Born           1   2.5875844914744983E-002
 Born           2   4.4467432906875806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2922150842037299     
 Born           1   2.6926737698664646E-002
 Born           2   4.7748144969462261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9656243970156733     
 Born           1   2.5875844914720489E-002
 Born           2   4.4467432917337374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5775485992391669     
 Born           1   2.5875844914714060E-002
 Born           2   4.4467432919281444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9655603783213813     
 Born           1   2.6926737698664056E-002
 Born           2   4.7748144969179765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2853339177526011     
 Born           1   2.5875844914735741E-002
 Born           2   4.4467432920369068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5775485992431122     
 Born           1   2.5875844914718570E-002
 Born           2   4.4467432905753657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9901490585543720     
 Born           1   2.5875844914742131E-002
 Born           2   4.4467432906916870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2922150842036846     
 Born           1   2.6926737698666318E-002
 Born           2   4.7748144968919028E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   590.48110697105244     
 Born           1   2.0489040451191893E-002
 Born           2   2.7321066246634197E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7322110704549925     
 Born           1   2.6926737698673736E-002
 Born           2   4.7748144962287648E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2853339177523728     
 Born           1   2.5875844914733798E-002
 Born           2   4.4467432921692845E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9901490585528627     
 Born           1   2.5875844914721620E-002
 Born           2   4.4467432915811570E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5775485992442411     
 Born           1   2.5875844914744983E-002
 Born           2   4.4467432906875806E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2922150842037299     
 Born           1   2.6926737698664646E-002
 Born           2   4.7748144969462261E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9656243970156733     
 Born           1   2.5875844914720489E-002
 Born           2   4.4467432917337374E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5775485992391669     
 Born           1   2.5875844914714060E-002
 Born           2   4.4467432919281444E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9655603783213813     
 Born           1   2.6926737698664056E-002
 Born           2   4.7748144969179765E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2853339177526011     
 Born           1   2.5875844914735741E-002
 Born           2   4.4467432920369068E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5775485992431122     
 Born           1   2.5875844914718570E-002
 Born           2   4.4467432905753657E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9901490585543720     
 Born           1   2.5875844914742131E-002
 Born           2   4.4467432906916870E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2922150842036846     
 Born           1   2.6926737698666318E-002
 Born           2   4.7748144968919028E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.424155555317054     
 Born           1   2.0273307050476273E-002
 Born           2   2.7089646139446361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6002485227945282     
 Born           1   2.6659113018700390E-002
 Born           2   4.7377060756083152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2519679864166191     
 Born           1   2.5618250803652057E-002
 Born           2   4.4120823624066082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9610928370294476     
 Born           1   2.5618250803633336E-002
 Born           2   4.4120823629826766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5107431167113070     
 Born           1   2.5618250803651738E-002
 Born           2   4.4120823627511547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2587755413447215     
 Born           1   2.6659113018686981E-002
 Born           2   4.7377060770651177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9077474215843635     
 Born           1   2.5618250803632874E-002
 Born           2   4.4120823624105384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5107431167062941     
 Born           1   2.5618250803633190E-002
 Born           2   4.4120823627212504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9076840212904940     
 Born           1   2.6659113018699311E-002
 Born           2   4.7377060759637858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2519679864168451     
 Born           1   2.5618250803651463E-002
 Born           2   4.4120823628333942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5107431167101950     
 Born           1   2.5618250803638252E-002
 Born           2   4.4120823624114708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9610928370309335     
 Born           1   2.5618250803657792E-002
 Born           2   4.4120823620410721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2587755413446766     
 Born           1   2.6659113018692313E-002
 Born           2   4.7377060759345889E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.96090876724918     
 Born           1   2.0273307050476273E-002
 Born           2   2.7089646139446361E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6002485227945282     
 Born           1   2.6659113018700390E-002
 Born           2   4.7377060756083152E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2519679864166191     
 Born           1   2.5618250803652057E-002
 Born           2   4.4120823624066082E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9610928370294476     
 Born           1   2.5618250803633336E-002
 Born           2   4.4120823629826766E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5107431167113070     
 Born           1   2.5618250803651738E-002
 Born           2   4.4120823627511547E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2587755413447215     
 Born           1   2.6659113018686981E-002
 Born           2   4.7377060770651177E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9077474215843635     
 Born           1   2.5618250803632874E-002
 Born           2   4.4120823624105384E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5107431167062941     
 Born           1   2.5618250803633190E-002
 Born           2   4.4120823627212504E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9076840212904940     
 Born           1   2.6659113018699311E-002
 Born           2   4.7377060759637858E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2519679864168451     
 Born           1   2.5618250803651463E-002
 Born           2   4.4120823628333942E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5107431167101950     
 Born           1   2.5618250803638252E-002
 Born           2   4.4120823624114708E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9610928370309335     
 Born           1   2.5618250803657792E-002
 Born           2   4.4120823620410721E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2587755413446766     
 Born           1   2.6659113018692313E-002
 Born           2   4.7377060759345889E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.162115831661396     
 Born           1   1.9402316361450855E-002
 Born           2   2.6132726490682218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0651681117678802     
 Born           1   2.5568732935477193E-002
 Born           2   4.5820722706360351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1210341009625227     
 Born           1   2.4568917416779031E-002
 Born           2   4.2667685093287164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8470708665180715     
 Born           1   2.4568917416768157E-002
 Born           2   4.2667685092315299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2485760786072007     
 Born           1   2.4568917416783038E-002
 Born           2   4.2667685095920732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1275424206844988     
 Born           1   2.5568732935479174E-002
 Born           2   4.5820722696372037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6806193184842866     
 Born           1   2.4568917416761333E-002
 Born           2   4.2667685100675230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2485760786024471     
 Born           1   2.4568917416756944E-002
 Born           2   4.2667685098658004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6805584663172342     
 Born           1   2.5568732935475513E-002
 Born           2   4.5820722708037626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1210341009627349     
 Born           1   2.4568917416777337E-002
 Born           2   4.2667685098165281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2485760786061553     
 Born           1   2.4568917416761270E-002
 Born           2   4.2667685096106164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8470708665194946     
 Born           1   2.4568917416775530E-002
 Born           2   4.2667685103363611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1275424206844540     
 Born           1   2.5568732935475916E-002
 Born           2   4.5820722693473213E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   540.65972172061061     
 Born           1   1.9402316361450855E-002
 Born           2   2.6132726490682218E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0651681117678802     
 Born           1   2.5568732935477193E-002
 Born           2   4.5820722706360351E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1210341009625227     
 Born           1   2.4568917416779031E-002
 Born           2   4.2667685093287164E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8470708665180715     
 Born           1   2.4568917416768157E-002
 Born           2   4.2667685092315299E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2485760786072007     
 Born           1   2.4568917416783038E-002
 Born           2   4.2667685095920732E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1275424206844988     
 Born           1   2.5568732935479174E-002
 Born           2   4.5820722696372037E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6806193184842866     
 Born           1   2.4568917416761333E-002
 Born           2   4.2667685100675230E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2485760786024471     
 Born           1   2.4568917416756944E-002
 Born           2   4.2667685098658004E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6805584663172342     
 Born           1   2.5568732935475513E-002
 Born           2   4.5820722708037626E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1210341009627349     
 Born           1   2.4568917416777337E-002
 Born           2   4.2667685098165281E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2485760786061553     
 Born           1   2.4568917416761270E-002
 Born           2   4.2667685096106164E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8470708665194946     
 Born           1   2.4568917416775530E-002
 Born           2   4.2667685103363611E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1275424206844540     
 Born           1   2.5568732935475916E-002
 Born           2   4.5820722693473213E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.52147444635970     
 Born           1   1.6254280363076284E-002
 Born           2   2.2490223244709417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1658384345242823     
 Born           1   2.1539679158753704E-002
 Born           2   3.9707395232675795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6788663799580044     
 Born           1   2.0692995645433993E-002
 Born           2   3.6964061080286669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4620147199456206     
 Born           1   2.0692995645431284E-002
 Born           2   3.6964061074468041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3631361976484060     
 Born           1   2.0692995645430815E-002
 Born           2   3.6964061081011296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6842703723512811     
 Born           1   2.1539679158753763E-002
 Born           2   3.9707395233581917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9135253229260960     
 Born           1   2.0692995645429466E-002
 Born           2   3.6964061068023550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3631361976445562     
 Born           1   2.0692995645417100E-002
 Born           2   3.6964061076916657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9134741749295929     
 Born           1   2.1539679158750564E-002
 Born           2   3.9707395236959451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6788663799581713     
 Born           1   2.0692995645432661E-002
 Born           2   3.6964061082963530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3631361976475720     
 Born           1   2.0692995645414880E-002
 Born           2   3.6964061080754963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4620147199467979     
 Born           1   2.0692995645432841E-002
 Born           2   3.6964061084751326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6842703723512467     
 Born           1   2.1539679158751913E-002
 Born           2   3.9707395236123246E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.94157129259241     
 Born           1   1.6254280363076284E-002
 Born           2   2.2490223244709417E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1658384345242823     
 Born           1   2.1539679158753704E-002
 Born           2   3.9707395232675795E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6788663799580044     
 Born           1   2.0692995645433993E-002
 Born           2   3.6964061080286669E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4620147199456206     
 Born           1   2.0692995645431284E-002
 Born           2   3.6964061074468041E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3631361976484060     
 Born           1   2.0692995645430815E-002
 Born           2   3.6964061081011296E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6842703723512811     
 Born           1   2.1539679158753763E-002
 Born           2   3.9707395233581917E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9135253229260960     
 Born           1   2.0692995645429466E-002
 Born           2   3.6964061068023550E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3631361976445562     
 Born           1   2.0692995645417100E-002
 Born           2   3.6964061076916657E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9134741749295929     
 Born           1   2.1539679158750564E-002
 Born           2   3.9707395236959451E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6788663799581713     
 Born           1   2.0692995645432661E-002
 Born           2   3.6964061082963530E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3631361976475720     
 Born           1   2.0692995645414880E-002
 Born           2   3.6964061080754963E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4620147199467979     
 Born           1   2.0692995645432841E-002
 Born           2   3.6964061084751326E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6842703723512467     
 Born           1   2.1539679158751913E-002
 Born           2   3.9707395236123246E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.816303659761630     
 Born           1   1.3220361078089436E-002
 Born           2   1.8822541242555386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5189747932223865     
 Born           1   1.7579449469839206E-002
 Born           2   3.3391224782859040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2820009610620486     
 Born           1   1.6884528411318905E-002
 Born           2   3.1074621556486450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1164116077025814     
 Born           1   1.6884528411305475E-002
 Born           2   3.1074621554953307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5683082380303195     
 Born           1   1.6884528411322881E-002
 Born           2   3.1074621554356718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2863079648785951     
 Born           1   1.7579449469834117E-002
 Born           2   3.3391224781814336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2249429607341824     
 Born           1   1.6884528411305982E-002
 Born           2   3.1074621556080687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5683082380273050     
 Born           1   1.6884528411301013E-002
 Born           2   3.1074621558817349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2249017689823614     
 Born           1   1.7579449469841139E-002
 Born           2   3.3391224776995437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2820009610621788     
 Born           1   1.6884528411323898E-002
 Born           2   3.1074621551542535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5683082380296796     
 Born           1   1.6884528411305392E-002
 Born           2   3.1074621557366632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1164116077035131     
 Born           1   1.6884528411323575E-002
 Born           2   3.1074621556785683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2863079648785694     
 Born           1   1.7579449469835497E-002
 Born           2   3.3391224782396594E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.39980577257728     
 Born           1   1.3220361078089436E-002
 Born           2   1.8822541242555386E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5189747932223865     
 Born           1   1.7579449469839206E-002
 Born           2   3.3391224782859040E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2820009610620486     
 Born           1   1.6884528411318905E-002
 Born           2   3.1074621556486450E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1164116077025814     
 Born           1   1.6884528411305475E-002
 Born           2   3.1074621554953307E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5683082380303195     
 Born           1   1.6884528411322881E-002
 Born           2   3.1074621554356718E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2863079648785951     
 Born           1   1.7579449469834117E-002
 Born           2   3.3391224781814336E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2249429607341824     
 Born           1   1.6884528411305982E-002
 Born           2   3.1074621556080687E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5683082380273050     
 Born           1   1.6884528411301013E-002
 Born           2   3.1074621558817349E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2249017689823614     
 Born           1   1.7579449469841139E-002
 Born           2   3.3391224776995437E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2820009610621788     
 Born           1   1.6884528411323898E-002
 Born           2   3.1074621551542535E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5683082380296796     
 Born           1   1.6884528411305392E-002
 Born           2   3.1074621557366632E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1164116077035131     
 Born           1   1.6884528411323575E-002
 Born           2   3.1074621556785683E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2863079648785694     
 Born           1   1.7579449469835497E-002
 Born           2   3.3391224782396594E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.597467595819342     
 Born           1   1.3041315919669345E-002
 Born           2   1.8752657171787934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6836405765749802     
 Born           1   1.7372407677295636E-002
 Born           2   3.3334165499894743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2207838295098812     
 Born           1   1.6684205573031925E-002
 Born           2   3.1018749011716894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0630828523660474     
 Born           1   1.6684205573013353E-002
 Born           2   3.1018749015737366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4458330192124813     
 Born           1   1.6684205573035786E-002
 Born           2   3.1018749010969269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2250498894898796     
 Born           1   1.7372407677290952E-002
 Born           2   3.3334165497292387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1188010333906449     
 Born           1   1.6684205573015941E-002
 Born           2   3.1018749013199825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4458330192095463     
 Born           1   1.6684205573026335E-002
 Born           2   3.1018749007266149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1187598365430635     
 Born           1   1.7372407677291056E-002
 Born           2   3.3334165500798209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2207838295100046     
 Born           1   1.6684205573042250E-002
 Born           2   3.1018749007389145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4458330192118618     
 Born           1   1.6684205573018290E-002
 Born           2   3.1018749014753148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0630828523669753     
 Born           1   1.6684205573034596E-002
 Born           2   3.1018749011335885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2250498894898529     
 Born           1   1.7372407677286306E-002
 Born           2   3.3334165501845135E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.84235537931477     
 Born           1   1.3041315919669345E-002
 Born           2   1.8752657171787934E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6836405765749802     
 Born           1   1.7372407677295636E-002
 Born           2   3.3334165499894743E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2207838295098812     
 Born           1   1.6684205573031925E-002
 Born           2   3.1018749011716894E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0630828523660474     
 Born           1   1.6684205573013353E-002
 Born           2   3.1018749015737366E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4458330192124813     
 Born           1   1.6684205573035786E-002
 Born           2   3.1018749010969269E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2250498894898796     
 Born           1   1.7372407677290952E-002
 Born           2   3.3334165497292387E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1188010333906449     
 Born           1   1.6684205573015941E-002
 Born           2   3.1018749013199825E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4458330192095463     
 Born           1   1.6684205573026335E-002
 Born           2   3.1018749007266149E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1187598365430635     
 Born           1   1.7372407677291056E-002
 Born           2   3.3334165500798209E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2207838295100046     
 Born           1   1.6684205573042250E-002
 Born           2   3.1018749007389145E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4458330192118618     
 Born           1   1.6684205573018290E-002
 Born           2   3.1018749014753148E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0630828523669753     
 Born           1   1.6684205573034596E-002
 Born           2   3.1018749011335885E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2250498894898529     
 Born           1   1.7372407677286306E-002
 Born           2   3.3334165501845135E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.283650551521355     
 Born           1   1.4006315675017969E-002
 Born           2   2.0256240667002515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7770213640084469     
 Born           1   1.8708013731914688E-002
 Born           2   3.6097631206146308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2609544855483090     
 Born           1   1.7965840873068042E-002
 Born           2   3.3589274157107287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0980221896289974     
 Born           1   1.7965840873058390E-002
 Born           2   3.3589274154544491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5265931262465284     
 Born           1   1.7965840873073347E-002
 Born           2   3.3589274144151776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2656392685099365     
 Born           1   1.8708013731913921E-002
 Born           2   3.6097631209403190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1886787722029832     
 Born           1   1.7965840873058633E-002
 Born           2   3.3589274158650121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5265931262433945     
 Born           1   1.7965840873058400E-002
 Born           2   3.3589274146039887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1887390458533669     
 Born           1   1.8708013731911409E-002
 Born           2   3.6097631206436488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2609544855484494     
 Born           1   1.7965840873072386E-002
 Born           2   3.3589274155639854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5265931262458876     
 Born           1   1.7965840873051669E-002
 Born           2   3.3589274156981540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0980221896300053     
 Born           1   1.7965840873072712E-002
 Born           2   3.3589274148385843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2656392685099096     
 Born           1   1.8708013731912235E-002
 Born           2   3.6097631204306471E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.73192100565416     
 Born           1   1.4006315675017969E-002
 Born           2   2.0256240667002515E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7770213640084469     
 Born           1   1.8708013731914688E-002
 Born           2   3.6097631206146308E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2609544855483090     
 Born           1   1.7965840873068042E-002
 Born           2   3.3589274157107287E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0980221896289974     
 Born           1   1.7965840873058390E-002
 Born           2   3.3589274154544491E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5265931262465284     
 Born           1   1.7965840873073347E-002
 Born           2   3.3589274144151776E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2656392685099365     
 Born           1   1.8708013731913921E-002
 Born           2   3.6097631209403190E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1886787722029832     
 Born           1   1.7965840873058633E-002
 Born           2   3.3589274158650121E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5265931262433945     
 Born           1   1.7965840873058400E-002
 Born           2   3.3589274146039887E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1887390458533669     
 Born           1   1.8708013731911409E-002
 Born           2   3.6097631206436488E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2609544855484494     
 Born           1   1.7965840873072386E-002
 Born           2   3.3589274155639854E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5265931262458876     
 Born           1   1.7965840873051669E-002
 Born           2   3.3589274156981540E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0980221896300053     
 Born           1   1.7965840873072712E-002
 Born           2   3.3589274148385843E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2656392685099096     
 Born           1   1.8708013731912235E-002
 Born           2   3.6097631204306471E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.757545350255292     
 Born           1   1.5038742064605010E-002
 Born           2   2.1856400238990959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0636300722457390     
 Born           1   2.0147249023554571E-002
 Born           2   3.9059799288179107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3064111940727572     
 Born           1   1.9347005038700862E-002
 Born           2   3.6344756198707530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1375613163494187     
 Born           1   1.9347005038692005E-002
 Born           2   3.6344756192183425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6179654471326352     
 Born           1   1.9347005038703850E-002
 Born           2   3.6344756196781818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3115547728067010     
 Born           1   2.0147249023554345E-002
 Born           2   3.9059799288942934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2678349846021222     
 Born           1   1.9347005038686412E-002
 Born           2   3.6344756195182084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6179654471292619     
 Born           1   1.9347005038691318E-002
 Born           2   3.6344756195169582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2679190227812036     
 Born           1   2.0147249023551604E-002
 Born           2   3.9059799284589334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3064111940728973     
 Born           1   1.9347005038704915E-002
 Born           2   3.6344756201558846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6179654471319602     
 Born           1   1.9347005038678266E-002
 Born           2   3.6344756197547305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1375613163505276     
 Born           1   1.9347005038702580E-002
 Born           2   3.6344756197172700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3115547728066690     
 Born           1   2.0147249023546494E-002
 Born           2   3.9059799295719299E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.60571247215410     
 Born           1   1.5038742064605010E-002
 Born           2   2.1856400238990959E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0636300722457390     
 Born           1   2.0147249023554571E-002
 Born           2   3.9059799288179107E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3064111940727572     
 Born           1   1.9347005038700862E-002
 Born           2   3.6344756198707530E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1375613163494187     
 Born           1   1.9347005038692005E-002
 Born           2   3.6344756192183425E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6179654471326352     
 Born           1   1.9347005038703850E-002
 Born           2   3.6344756196781818E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3115547728067010     
 Born           1   2.0147249023554345E-002
 Born           2   3.9059799288942934E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2678349846021222     
 Born           1   1.9347005038686412E-002
 Born           2   3.6344756195182084E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6179654471292619     
 Born           1   1.9347005038691318E-002
 Born           2   3.6344756195169582E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2679190227812036     
 Born           1   2.0147249023551604E-002
 Born           2   3.9059799284589334E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3064111940728973     
 Born           1   1.9347005038704915E-002
 Born           2   3.6344756201558846E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6179654471319602     
 Born           1   1.9347005038678266E-002
 Born           2   3.6344756197547305E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1375613163505276     
 Born           1   1.9347005038702580E-002
 Born           2   3.6344756197172700E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3115547728066690     
 Born           1   2.0147249023546494E-002
 Born           2   3.9059799295719299E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.997680759745769     
 Born           1   1.6088786432099562E-002
 Born           2   2.3476782207893791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5043345711726772     
 Born           1   2.1623427118283564E-002
 Born           2   4.2084678725451437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3551678071439315     
 Born           1   2.0763698607273340E-002
 Born           2   3.9158694187193291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1799730242448736     
 Born           1   2.0763698607252329E-002
 Born           2   3.9158694189453981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7159553008803141     
 Born           1   2.0763698607266384E-002
 Born           2   3.9158694181116968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3607878742389861     
 Born           1   2.1623427118282308E-002
 Born           2   4.2084678729109976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3527399728519098     
 Born           1   2.0763698607246622E-002
 Born           2   3.9158694190476377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7159553008767103     
 Born           1   2.0763698607245969E-002
 Born           2   3.9158694189070356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3528323092664425     
 Born           1   2.1623427118277697E-002
 Born           2   4.2084678728184040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3551678071440709     
 Born           1   2.0763698607263893E-002
 Born           2   3.9158694191828790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7159553008795818     
 Born           1   2.0763698607240259E-002
 Born           2   3.9158694193103263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1799730242460815     
 Born           1   2.0763698607260985E-002
 Born           2   3.9158694183768933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3607878742389525     
 Born           1   2.1623427118277899E-002
 Born           2   4.2084678731118386E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.89335143542775     
 Born           1   1.6088786432099562E-002
 Born           2   2.3476782207893791E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5043345711726772     
 Born           1   2.1623427118283564E-002
 Born           2   4.2084678725451437E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3551678071439315     
 Born           1   2.0763698607273340E-002
 Born           2   3.9158694187193291E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1799730242448736     
 Born           1   2.0763698607252329E-002
 Born           2   3.9158694189453981E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7159553008803141     
 Born           1   2.0763698607266384E-002
 Born           2   3.9158694181116968E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3607878742389861     
 Born           1   2.1623427118282308E-002
 Born           2   4.2084678729109976E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3527399728519098     
 Born           1   2.0763698607246622E-002
 Born           2   3.9158694190476377E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7159553008767103     
 Born           1   2.0763698607245969E-002
 Born           2   3.9158694189070356E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3528323092664425     
 Born           1   2.1623427118277697E-002
 Born           2   4.2084678728184040E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3551678071440709     
 Born           1   2.0763698607263893E-002
 Born           2   3.9158694191828790E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7159553008795818     
 Born           1   2.0763698607240259E-002
 Born           2   3.9158694193103263E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1799730242460815     
 Born           1   2.0763698607260985E-002
 Born           2   3.9158694183768933E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3607878742389525     
 Born           1   2.1623427118277899E-002
 Born           2   4.2084678731118386E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.653167277584465     
 Born           1   1.7068814764798081E-002
 Born           2   2.4983922884996639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9851381173706493     
 Born           1   2.3014100207814917E-002
 Born           2   4.4924380785641244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4029536817047117     
 Born           1   2.2098392963310187E-002
 Born           2   4.1800469666942876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2215424520066560     
 Born           1   2.2098392963299740E-002
 Born           2   4.1800469669456280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8119797269172797     
 Born           1   2.2098392963309611E-002
 Born           2   4.1800469669144410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4090262727475134     
 Born           1   2.3014100207814865E-002
 Born           2   4.4924380786426478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4359411461827261     
 Born           1   2.2098392963295209E-002
 Born           2   4.1800469668501051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8119797269134508     
 Born           1   2.2098392963298009E-002
 Born           2   4.1800469671652013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4360413521227531     
 Born           1   2.3014100207809966E-002
 Born           2   4.4924380789298191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4029536817048605     
 Born           1   2.2098392963316973E-002
 Born           2   4.1800469665190500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8119797269165487     
 Born           1   2.2098392963288273E-002
 Born           2   4.1800469677948700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2215424520079712     
 Born           1   2.2098392963304830E-002
 Born           2   4.1800469673240641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4090262727474778     
 Born           1   2.3014100207811479E-002
 Born           2   4.4924380793520894E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.61188486286818     
 Born           1   1.7068814764798081E-002
 Born           2   2.4983922884996639E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9851381173706493     
 Born           1   2.3014100207814917E-002
 Born           2   4.4924380785641244E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4029536817047117     
 Born           1   2.2098392963310187E-002
 Born           2   4.1800469666942876E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2215424520066560     
 Born           1   2.2098392963299740E-002
 Born           2   4.1800469669456280E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8119797269172797     
 Born           1   2.2098392963309611E-002
 Born           2   4.1800469669144410E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4090262727475134     
 Born           1   2.3014100207814865E-002
 Born           2   4.4924380786426478E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4359411461827261     
 Born           1   2.2098392963295209E-002
 Born           2   4.1800469668501051E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8119797269134508     
 Born           1   2.2098392963298009E-002
 Born           2   4.1800469671652013E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4360413521227531     
 Born           1   2.3014100207809966E-002
 Born           2   4.4924380789298191E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4029536817048605     
 Born           1   2.2098392963316973E-002
 Born           2   4.1800469665190500E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8119797269165487     
 Born           1   2.2098392963288273E-002
 Born           2   4.1800469677948700E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2215424520079712     
 Born           1   2.2098392963304830E-002
 Born           2   4.1800469673240641E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4090262727474778     
 Born           1   2.3014100207811479E-002
 Born           2   4.4924380793520894E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.980464981989471     
 Born           1   1.7853686130092663E-002
 Born           2   2.6187810162666177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.296455810854891     
 Born           1   2.4138693667939904E-002
 Born           2   4.7214587168346224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4429479276038431     
 Born           1   2.3177756310931538E-002
 Born           2   4.3931118810403339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2563355799834153     
 Born           1   2.3177756310910281E-002
 Born           2   4.3931118805549312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8923355812111877     
 Born           1   2.3177756310932249E-002
 Born           2   4.3931118805077826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4493877455382023     
 Born           1   2.4138693667932472E-002
 Born           2   4.7214587175922588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5055655027295236     
 Born           1   2.3177756310910212E-002
 Born           2   4.3931118808008330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8923355812072029     
 Born           1   2.3177756310909962E-002
 Born           2   4.3931118810046691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5056720856114563     
 Born           1   2.4138693667937763E-002
 Born           2   4.7214587171331189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4429479276040023     
 Born           1   2.3177756310928138E-002
 Born           2   4.3931118816684651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8923355812104181     
 Born           1   2.3177756310910739E-002
 Born           2   4.3931118808154256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2563355799848051     
 Born           1   2.3177756310930692E-002
 Born           2   4.3931118808448970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4493877455381647     
 Born           1   2.4138693667934606E-002
 Born           2   4.7214587164372027E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.68374809528325     
 Born           1   1.7853686130092663E-002
 Born           2   2.6187810162666177E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.296455810854891     
 Born           1   2.4138693667939904E-002
 Born           2   4.7214587168346224E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4429479276038431     
 Born           1   2.3177756310931538E-002
 Born           2   4.3931118810403339E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2563355799834153     
 Born           1   2.3177756310910281E-002
 Born           2   4.3931118805549312E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8923355812111877     
 Born           1   2.3177756310932249E-002
 Born           2   4.3931118805077826E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4493877455382023     
 Born           1   2.4138693667932472E-002
 Born           2   4.7214587175922588E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5055655027295236     
 Born           1   2.3177756310910212E-002
 Born           2   4.3931118808008330E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8923355812072029     
 Born           1   2.3177756310909962E-002
 Born           2   4.3931118810046691E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5056720856114563     
 Born           1   2.4138693667937763E-002
 Born           2   4.7214587171331189E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4429479276040023     
 Born           1   2.3177756310928138E-002
 Born           2   4.3931118816684651E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8923355812104181     
 Born           1   2.3177756310910739E-002
 Born           2   4.3931118808154256E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2563355799848051     
 Born           1   2.3177756310930692E-002
 Born           2   4.3931118808448970E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4493877455381647     
 Born           1   2.4138693667934606E-002
 Born           2   4.7214587164372027E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.863337102410782     
 Born           1   1.8305422206680154E-002
 Born           2   2.6879270766407242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.164955227786429     
 Born           1   2.4792889197826424E-002
 Born           2   4.8543841047320403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4670427561829809     
 Born           1   2.3805657377609105E-002
 Born           2   4.5167797027479216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2772981927702121     
 Born           1   2.3805657377590383E-002
 Born           2   4.5167797029717314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9407383881567877     
 Born           1   2.3805657377608647E-002
 Born           2   4.5167797022366430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4736956428376327     
 Born           1   2.4792889197825688E-002
 Born           2   4.8543841053717061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5475036729111578     
 Born           1   2.3805657377592802E-002
 Born           2   4.5167797027670998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9407383881526510     
 Born           1   2.3805657377588635E-002
 Born           2   4.5167797023529176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5476139493331589     
 Born           1   2.4792889197827572E-002
 Born           2   4.8543841046673568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4670427561831425     
 Born           1   2.3805657377613150E-002
 Born           2   4.5167797023829419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9407383881559981     
 Born           1   2.3805657377588153E-002
 Born           2   4.5167797026596248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2772981927716411     
 Born           1   2.3805657377607457E-002
 Born           2   4.5167797022816232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4736956428375929     
 Born           1   2.4792889197828055E-002
 Born           2   4.8543841057375708E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.21920079972040     
 Born           1   1.8305422206680154E-002
 Born           2   2.6879270766407242E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.164955227786429     
 Born           1   2.4792889197826424E-002
 Born           2   4.8543841047320403E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4670427561829809     
 Born           1   2.3805657377609105E-002
 Born           2   4.5167797027479216E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2772981927702121     
 Born           1   2.3805657377590383E-002
 Born           2   4.5167797029717314E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9407383881567877     
 Born           1   2.3805657377608647E-002
 Born           2   4.5167797022366430E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4736956428376327     
 Born           1   2.4792889197825688E-002
 Born           2   4.8543841053717061E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5475036729111578     
 Born           1   2.3805657377592802E-002
 Born           2   4.5167797027670998E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9407383881526510     
 Born           1   2.3805657377588635E-002
 Born           2   4.5167797023529176E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5476139493331589     
 Born           1   2.4792889197827572E-002
 Born           2   4.8543841046673568E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4670427561831425     
 Born           1   2.3805657377613150E-002
 Born           2   4.5167797023829419E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9407383881559981     
 Born           1   2.3805657377588153E-002
 Born           2   4.5167797026596248E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2772981927716411     
 Born           1   2.3805657377607457E-002
 Born           2   4.5167797022816232E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4736956428375929     
 Born           1   2.4792889197828055E-002
 Born           2   4.8543841057375708E-005
 end RHOVAL
10.11.2023 12:17:54:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:17:54:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71220343
          p =  0.74955010
          d =  9.54728827
          ns   9.54728827
          -------------------
          TOT 11.00582151
   ==========================
      2   s =  0.70944940
          p =  0.70616321
          d =  9.54039477
          ns   9.54039477
          -------------------
          TOT 10.95249904
   ==========================
      3   s =  0.70944168
          p =  0.70615811
          d =  9.54039494
          ns   9.54039494
          -------------------
          TOT 10.95248677
   ==========================
      4   s =  0.70944168
          p =  0.70615811
          d =  9.54039494
          ns   9.54039494
          -------------------
          TOT 10.95248677
   ==========================
      5   s =  0.70944168
          p =  0.70615811
          d =  9.54039494
          ns   9.54039494
          -------------------
          TOT 10.95248677
   ==========================
      6   s =  0.70944940
          p =  0.70616321
          d =  9.54039477
          ns   9.54039477
          -------------------
          TOT 10.95249904
   ==========================
      7   s =  0.70944168
          p =  0.70615811
          d =  9.54039494
          ns   9.54039494
          -------------------
          TOT 10.95248677
   ==========================
      8   s =  0.70944168
          p =  0.70615811
          d =  9.54039494
          ns   9.54039494
          -------------------
          TOT 10.95248677
   ==========================
      9   s =  0.70944940
          p =  0.70616321
          d =  9.54039477
          ns   9.54039477
          -------------------
          TOT 10.95249904
   ==========================
     10   s =  0.70944168
          p =  0.70615811
          d =  9.54039494
          ns   9.54039494
          -------------------
          TOT 10.95248677
   ==========================
     11   s =  0.70944168
          p =  0.70615811
          d =  9.54039494
          ns   9.54039494
          -------------------
          TOT 10.95248677
   ==========================
     12   s =  0.70944168
          p =  0.70615811
          d =  9.54039494
          ns   9.54039494
          -------------------
          TOT 10.95248677
   ==========================
     13   s =  0.70944940
          p =  0.70616321
          d =  9.54039477
          ns   9.54039477
          -------------------
          TOT 10.95249904

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

10.11.2023 12:17:54:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:17:54:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:17:54:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:54:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.005822
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =     0.005822

  Atom    2 charge in wigner seitz cell =   28.952499
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047501

  Atom    3 charge in wigner seitz cell =   28.952487
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047513

  Atom    4 charge in wigner seitz cell =   28.952487
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047513

  Atom    5 charge in wigner seitz cell =   28.952487
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047513

  Atom    6 charge in wigner seitz cell =   28.952499
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047501

  Atom    7 charge in wigner seitz cell =   28.952487
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047513

  Atom    8 charge in wigner seitz cell =   28.952487
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047513

  Atom    9 charge in wigner seitz cell =   28.952499
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047501

  Atom   10 charge in wigner seitz cell =   28.952487
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047513

  Atom   11 charge in wigner seitz cell =   28.952487
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047513

  Atom   12 charge in wigner seitz cell =   28.952487
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047513

  Atom   13 charge in wigner seitz cell =   28.952499
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.047501

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:17:54:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:54:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:54:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:54:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:17:54:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:54:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:54:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:54:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:17:55:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:55:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:55:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:55:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:55:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:55:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.1493D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  8.2479D-03
      rms-error for atom  2 :v+ + v- =  2.0303D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  8.4300D-03
      rms-error for atom  3 :v+ + v- =  2.0299D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  8.4325D-03
      rms-error for atom  4 :v+ + v- =  2.0299D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  8.4325D-03
      rms-error for atom  5 :v+ + v- =  2.0299D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  8.4325D-03
      rms-error for atom  6 :v+ + v- =  2.0303D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  8.4300D-03
      rms-error for atom  7 :v+ + v- =  2.0299D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  8.4325D-03
      rms-error for atom  8 :v+ + v- =  2.0299D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  8.4325D-03
      rms-error for atom  9 :v+ + v- =  2.0303D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  8.4300D-03
      rms-error for atom 10 :v+ + v- =  2.0299D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  8.4325D-03
      rms-error for atom 11 :v+ + v- =  2.0299D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  8.4325D-03
      rms-error for atom 12 :v+ + v- =  2.0299D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  8.4325D-03
      rms-error for atom 13 :v+ + v- =  2.0303D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  8.4300D-03
      ITERATION   2 average rms-error : v+ + v- =  8.6612D-03
10.11.2023 12:17:55:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:55:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):   2
      amj , ---> j=2,  1

10.11.2023 12:17:55:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:55:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.1890823752445679E-014
 cutting pot. ispin           1 iatom           1 ilm           3 rms   2.2955706799331548E-014
 cutting pot. ispin           1 iatom           1 ilm           4 rms   2.5650475511077793E-014
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.2417108675402294E-014
 cutting pot. ispin           1 iatom           1 ilm           6 rms   3.4780127584139007E-015
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.0320209202270352E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   7.2742449001669710E-016
 cutting pot. ispin           1 iatom           1 ilm          10 rms   2.3676306563658610E-015
 cutting pot. ispin           1 iatom           1 ilm          11 rms   7.5151521871912283E-017
 cutting pot. ispin           1 iatom           1 ilm          12 rms   4.4971103421676763E-015
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.5505102732741838E-015
 cutting pot. ispin           1 iatom           1 ilm          14 rms   4.4267333687743076E-015
 cutting pot. ispin           1 iatom           1 ilm          15 rms   5.9930301054257621E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   3.6438561527214596E-015
 cutting pot. ispin           1 iatom           1 ilm          17 rms   4.3788551579318941E-017
 cutting pot. ispin           1 iatom           1 ilm          18 rms   4.4602730669641428E-016
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.4102466341104921E-015
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.4732635954699456E-016
 cutting pot. ispin           1 iatom           1 ilm          22 rms   4.8886182717273224E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   3.1216348071853153E-016
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.3540067533536160E-016
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.2418456943252717E-014
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.6591552883531868E-015
 cutting pot. ispin           1 iatom           2 ilm           8 rms   4.8511301374729499E-015
 cutting pot. ispin           1 iatom           2 ilm           9 rms   2.7072876068092902E-015
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.2376544478617402E-016
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.6227967653931775E-015
 cutting pot. ispin           1 iatom           2 ilm          15 rms   9.3603490352886932E-016
 cutting pot. ispin           1 iatom           2 ilm          17 rms   9.4617494346222418E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   2.6852223006739886E-016
 cutting pot. ispin           1 iatom           2 ilm          20 rms   8.9832402093116943E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   2.0646725986331454E-016
 cutting pot. ispin           1 iatom           2 ilm          23 rms   7.4380948007873201E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   5.1590505089539730E-016
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.9578360135582649E-014
 cutting pot. ispin           1 iatom           3 ilm           5 rms   3.4080065428484254E-015
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.2108496885542266E-014
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.7504604284768402E-015
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.3199842893025308E-016
 cutting pot. ispin           1 iatom           3 ilm          12 rms   3.6028402797732348E-015
 cutting pot. ispin           1 iatom           3 ilm          17 rms   7.3955336188910512E-017
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.3956400955209964E-015
 cutting pot. ispin           1 iatom           3 ilm          19 rms   4.1968432658583806E-016
 cutting pot. ispin           1 iatom           3 ilm          20 rms   5.4583335774846330E-016
 cutting pot. ispin           1 iatom           4 ilm           4 rms   3.2069488599069762E-014
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.0096520413944599E-015
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.3781294069477387E-014
 cutting pot. ispin           1 iatom           4 ilm          11 rms   1.1829574596548047E-016
 cutting pot. ispin           1 iatom           4 ilm          14 rms   3.6092403686262762E-015
 cutting pot. ispin           1 iatom           4 ilm          16 rms   4.5531739955116803E-015
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.8049914257476585E-017
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.2857147181744458E-016
 cutting pot. ispin           1 iatom           4 ilm          22 rms   5.4226502949940015E-016
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.4020106845393436E-015
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.1973163641808591E-014
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.3426461080806965E-015
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.0994378167323612E-014
 cutting pot. ispin           1 iatom           5 ilm          10 rms   2.6743718645671751E-015
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.0164022393237406E-016
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.1728681442444860E-015
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.0044414826406479E-016
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.3590686836762031E-015
 cutting pot. ispin           1 iatom           5 ilm          19 rms   3.3283741002953207E-016
 cutting pot. ispin           1 iatom           5 ilm          20 rms   4.8958711230253762E-016
 cutting pot. ispin           1 iatom           6 ilm           3 rms   8.6566566458717287E-015
 cutting pot. ispin           1 iatom           6 ilm           6 rms   4.1120982601659529E-015
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.6408891902969614E-015
 cutting pot. ispin           1 iatom           6 ilm           9 rms   7.5499647807895567E-015
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.1261697068483019E-016
 cutting pot. ispin           1 iatom           6 ilm          13 rms   9.5963973307357682E-016
 cutting pot. ispin           1 iatom           6 ilm          15 rms   4.2333761409442365E-016
 cutting pot. ispin           1 iatom           6 ilm          17 rms   1.0386240245883530E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.1042286750409892E-016
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.7177727103429619E-016
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.1138439900600439E-016
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.1606700929740183E-015
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.6281762341194789E-016
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.8313103037283568E-014
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.2526613628158338E-015
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.2985081111172470E-014
 cutting pot. ispin           1 iatom           7 ilm          11 rms   8.6246322071028477E-017
 cutting pot. ispin           1 iatom           7 ilm          14 rms   3.3150066882706284E-015
 cutting pot. ispin           1 iatom           7 ilm          16 rms   3.8559413265088186E-015
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.6886096408676149E-017
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.5384224172982478E-016
 cutting pot. ispin           1 iatom           7 ilm          22 rms   5.0518017335437632E-016
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.3282789054208803E-015
 cutting pot. ispin           1 iatom           8 ilm           4 rms   4.2934658885564002E-015
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.1496933179305265E-015
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.3047364603568179E-015
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.6151797614170989E-016
 cutting pot. ispin           1 iatom           8 ilm          14 rms   4.1761305180846066E-016
 cutting pot. ispin           1 iatom           8 ilm          16 rms   8.0241013215595935E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   8.7202923063579187E-017
 cutting pot. ispin           1 iatom           8 ilm          19 rms   2.3534258114914854E-016
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.5791694909890730E-016
 cutting pot. ispin           1 iatom           8 ilm          24 rms   3.6754189456024023E-016
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.3423400376778815E-014
 cutting pot. ispin           1 iatom           9 ilm           6 rms   4.4892482115796707E-015
 cutting pot. ispin           1 iatom           9 ilm           8 rms   5.8844946977218054E-015
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.6470035550113327E-015
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.0776792095723802E-016
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.6782836092149051E-015
 cutting pot. ispin           1 iatom           9 ilm          15 rms   3.0784489753107244E-016
 cutting pot. ispin           1 iatom           9 ilm          17 rms   9.0780348973242316E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   4.8087332034411459E-016
 cutting pot. ispin           1 iatom           9 ilm          20 rms   2.8118805805696937E-016
 cutting pot. ispin           1 iatom           9 ilm          22 rms   2.4430019058062042E-016
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.2355194743818988E-015
 cutting pot. ispin           1 iatom           9 ilm          24 rms   5.8951721401663910E-016
 cutting pot. ispin           1 iatom          10 ilm           2 rms   7.1137490800450907E-015
 cutting pot. ispin           1 iatom          10 ilm           5 rms   8.0986057491044605E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1589739642713241E-015
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.3706134526127083E-015
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.8680147563031394E-016
 cutting pot. ispin           1 iatom          10 ilm          12 rms   7.6513820764697570E-016
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.5308037497633762E-016
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.1203606001019374E-016
 cutting pot. ispin           1 iatom          10 ilm          19 rms   3.0211766220087429E-016
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.4337819331544646E-016
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.1986889462848624E-015
 cutting pot. ispin           1 iatom          11 ilm           5 rms   2.2327441359680772E-015
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.1768752870252670E-015
 cutting pot. ispin           1 iatom          11 ilm          11 rms   4.7600228500084490E-016
 cutting pot. ispin           1 iatom          11 ilm          14 rms   2.5453949748019745E-016
 cutting pot. ispin           1 iatom          11 ilm          16 rms   4.8721104899197686E-016
 cutting pot. ispin           1 iatom          11 ilm          17 rms   8.5182354901473534E-017
 cutting pot. ispin           1 iatom          11 ilm          19 rms   5.1602459007790062E-016
 cutting pot. ispin           1 iatom          11 ilm          22 rms   5.4503703331348655E-017
 cutting pot. ispin           1 iatom          11 ilm          24 rms   4.2421337258756329E-016
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.5622208095047148E-015
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.2274957850799282E-015
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.0548955302494987E-016
 cutting pot. ispin           1 iatom          12 ilm          10 rms   4.1357192562753947E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   3.2510261297558932E-016
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.6639672949204841E-016
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.5952949614589449E-016
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.4376705289759280E-016
 cutting pot. ispin           1 iatom          12 ilm          19 rms   3.7822614037863099E-016
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.2733248139235329E-016
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.6729588056254653E-014
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.2268105237071559E-015
 cutting pot. ispin           1 iatom          13 ilm           8 rms   5.2889951544736200E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   3.6266278806338646E-015
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.0903852809060688E-016
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.8893624736794641E-015
 cutting pot. ispin           1 iatom          13 ilm          15 rms   3.0421658270576856E-016
 cutting pot. ispin           1 iatom          13 ilm          17 rms   1.0286084512557398E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   3.8829348541750208E-016
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.2533240487723997E-016
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.2430409825228401E-016
 cutting pot. ispin           1 iatom          13 ilm          23 rms   9.5237157925983552E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   3.4554733134904489E-016
10.11.2023 12:17:55:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:55:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:17:55:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:17:55:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.55287727 p =  -428.72040085

       valence  contribution :  s =    -0.29146992 p =    -0.20843828
                                d =    -1.85187423
                                ns      0.00100812
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.62405244
                                   band energy per atom :   -2.3507743148

     coulomb  contribution :   0   1423.44030109  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000356
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.44029753

     ex.-cor. contribution :   0   -130.09032403  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00162080
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08870322

     eff. pot. contribution     :  -2704.19361769
     total double counting contribution                 :  -1410.84202338

   Total contribution of atom  1 = -3309.46607582
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.51902868 p =  -428.65143268

       valence  contribution :  s =    -0.27756569 p =    -0.19129030
                                d =    -1.79396129
                                ns      0.00117605
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.43210260
                                   band energy per atom :   -2.2616412364

     coulomb  contribution :   0   1422.73725666  1     -0.00010366
                               2      0.00000384  3     -0.00000127
                               4     -0.00000141
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.73715416

     ex.-cor. contribution :   0   -130.05322517  1     -0.00007257
                               2     -0.00000553  3     -0.00000088
                               4      0.00174196
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05156218

     eff. pot. contribution     :  -2703.66854863
     total double counting contribution                 :  -1410.98295665

   Total contribution of atom  2 = -3309.41505925
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.51903807 p =  -428.65145216

       valence  contribution :  s =    -0.27756086 p =    -0.19129299
                                d =    -1.79397599
                                ns      0.00117593
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.43214414
                                   band energy per atom :   -2.2616539113

     coulomb  contribution :   0   1422.73708076  1     -0.00010364
                               2      0.00000384  3     -0.00000127
                               4     -0.00000140
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.73697828

     ex.-cor. contribution :   0   -130.05321830  1     -0.00007253
                               2     -0.00000553  3     -0.00000087
                               4      0.00174176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05155548

     eff. pot. contribution     :  -2703.66832250
     total double counting contribution                 :  -1410.98289969

   Total contribution of atom  3 = -3309.41504384
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.51903807 p =  -428.65145216

       valence  contribution :  s =    -0.27756086 p =    -0.19129299
                                d =    -1.79397599
                                ns      0.00117593
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.43214414
                                   band energy per atom :   -2.2616539113

     coulomb  contribution :   0   1422.73708076  1     -0.00010364
                               2      0.00000384  3     -0.00000127
                               4     -0.00000140
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.73697828

     ex.-cor. contribution :   0   -130.05321830  1     -0.00007253
                               2     -0.00000553  3     -0.00000087
                               4      0.00174176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05155548

     eff. pot. contribution     :  -2703.66832250
     total double counting contribution                 :  -1410.98289969

   Total contribution of atom  4 = -3309.41504384
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.51903807 p =  -428.65145216

       valence  contribution :  s =    -0.27756086 p =    -0.19129299
                                d =    -1.79397599
                                ns      0.00117593
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.43214414
                                   band energy per atom :   -2.2616539113

     coulomb  contribution :   0   1422.73708076  1     -0.00010364
                               2      0.00000384  3     -0.00000127
                               4     -0.00000140
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.73697828

     ex.-cor. contribution :   0   -130.05321830  1     -0.00007253
                               2     -0.00000553  3     -0.00000087
                               4      0.00174176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05155548

     eff. pot. contribution     :  -2703.66832250
     total double counting contribution                 :  -1410.98289969

   Total contribution of atom  5 = -3309.41504384
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.51902868 p =  -428.65143268

       valence  contribution :  s =    -0.27756569 p =    -0.19129030
                                d =    -1.79396129
                                ns      0.00117605
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.43210260
                                   band energy per atom :   -2.2616412364

     coulomb  contribution :   0   1422.73725666  1     -0.00010366
                               2      0.00000384  3     -0.00000127
                               4     -0.00000141
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.73715416

     ex.-cor. contribution :   0   -130.05322517  1     -0.00007257
                               2     -0.00000553  3     -0.00000088
                               4      0.00174196
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05156218

     eff. pot. contribution     :  -2703.66854863
     total double counting contribution                 :  -1410.98295665

   Total contribution of atom  6 = -3309.41505925
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.51903807 p =  -428.65145216

       valence  contribution :  s =    -0.27756086 p =    -0.19129299
                                d =    -1.79397599
                                ns      0.00117593
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.43214414
                                   band energy per atom :   -2.2616539113

     coulomb  contribution :   0   1422.73708076  1     -0.00010364
                               2      0.00000384  3     -0.00000127
                               4     -0.00000140
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.73697828

     ex.-cor. contribution :   0   -130.05321830  1     -0.00007253
                               2     -0.00000553  3     -0.00000087
                               4      0.00174176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05155548

     eff. pot. contribution     :  -2703.66832250
     total double counting contribution                 :  -1410.98289969

   Total contribution of atom  7 = -3309.41504384
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.51903807 p =  -428.65145216

       valence  contribution :  s =    -0.27756086 p =    -0.19129299
                                d =    -1.79397599
                                ns      0.00117593
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.43214414
                                   band energy per atom :   -2.2616539113

     coulomb  contribution :   0   1422.73708076  1     -0.00010364
                               2      0.00000384  3     -0.00000127
                               4     -0.00000140
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.73697828

     ex.-cor. contribution :   0   -130.05321830  1     -0.00007253
                               2     -0.00000553  3     -0.00000087
                               4      0.00174176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05155548

     eff. pot. contribution     :  -2703.66832250
     total double counting contribution                 :  -1410.98289969

   Total contribution of atom  8 = -3309.41504384
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.51902868 p =  -428.65143268

       valence  contribution :  s =    -0.27756569 p =    -0.19129030
                                d =    -1.79396129
                                ns      0.00117605
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.43210260
                                   band energy per atom :   -2.2616412364

     coulomb  contribution :   0   1422.73725666  1     -0.00010366
                               2      0.00000384  3     -0.00000127
                               4     -0.00000141
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.73715416

     ex.-cor. contribution :   0   -130.05322517  1     -0.00007257
                               2     -0.00000553  3     -0.00000088
                               4      0.00174196
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05156218

     eff. pot. contribution     :  -2703.66854863
     total double counting contribution                 :  -1410.98295665

   Total contribution of atom  9 = -3309.41505925
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.51903807 p =  -428.65145216

       valence  contribution :  s =    -0.27756086 p =    -0.19129299
                                d =    -1.79397599
                                ns      0.00117593
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.43214414
                                   band energy per atom :   -2.2616539113

     coulomb  contribution :   0   1422.73708076  1     -0.00010364
                               2      0.00000384  3     -0.00000127
                               4     -0.00000140
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.73697828

     ex.-cor. contribution :   0   -130.05321830  1     -0.00007253
                               2     -0.00000553  3     -0.00000087
                               4      0.00174176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05155548

     eff. pot. contribution     :  -2703.66832250
     total double counting contribution                 :  -1410.98289969

   Total contribution of atom 10 = -3309.41504384
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.51903807 p =  -428.65145216

       valence  contribution :  s =    -0.27756086 p =    -0.19129299
                                d =    -1.79397599
                                ns      0.00117593
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.43214414
                                   band energy per atom :   -2.2616539113

     coulomb  contribution :   0   1422.73708076  1     -0.00010364
                               2      0.00000384  3     -0.00000127
                               4     -0.00000140
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.73697828

     ex.-cor. contribution :   0   -130.05321830  1     -0.00007253
                               2     -0.00000553  3     -0.00000087
                               4      0.00174176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05155548

     eff. pot. contribution     :  -2703.66832250
     total double counting contribution                 :  -1410.98289969

   Total contribution of atom 11 = -3309.41504384
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.51903807 p =  -428.65145216

       valence  contribution :  s =    -0.27756086 p =    -0.19129299
                                d =    -1.79397599
                                ns      0.00117593
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.43214414
                                   band energy per atom :   -2.2616539113

     coulomb  contribution :   0   1422.73708076  1     -0.00010364
                               2      0.00000384  3     -0.00000127
                               4     -0.00000140
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.73697828

     ex.-cor. contribution :   0   -130.05321830  1     -0.00007253
                               2     -0.00000553  3     -0.00000087
                               4      0.00174176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05155548

     eff. pot. contribution     :  -2703.66832250
     total double counting contribution                 :  -1410.98289969

   Total contribution of atom 12 = -3309.41504384
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.51902868 p =  -428.65143268

       valence  contribution :  s =    -0.27756569 p =    -0.19129030
                                d =    -1.79396129
                                ns      0.00117605
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.43210260
                                   band energy per atom :   -2.2616412364

     coulomb  contribution :   0   1422.73725666  1     -0.00010366
                               2      0.00000384  3     -0.00000127
                               4     -0.00000141
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.73715416

     ex.-cor. contribution :   0   -130.05322517  1     -0.00007257
                               2     -0.00000553  3     -0.00000088
                               4      0.00174196
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05156218

     eff. pot. contribution     :  -2703.66854863
     total double counting contribution                 :  -1410.98295665

   Total contribution of atom 13 = -3309.41505925
                                   sum of band energies :  -29.4905705506
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.44666350
                                eV  :  -585354.80481420
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:17:55:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            3
10.11.2023 12:17:55:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1061.8108845379679     
 Born           1   1.2553037758774378E-002
 Born           2   1.0216856631892445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0177561828545354     
 Born           1   1.8561561680516966E-002
 Born           2   2.2016517168754806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6336961166931721     
 Born           1   1.6878295305958437E-002
 Born           2   1.9291192997912908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6338318169364476     
 Born           1   1.6878295305824062E-002
 Born           2   1.9291193030122348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2663788686732840     
 Born           1   1.6878295305927861E-002
 Born           2   1.9291193036877226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6336993852486774     
 Born           1   1.8561561680505434E-002
 Born           2   2.2016517161948713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2665083984633023     
 Born           1   1.6878295305835483E-002
 Born           2   1.9291193014193165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2666440987073857     
 Born           1   1.6878295305832607E-002
 Born           2   1.9291193030659825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2665080292209012     
 Born           1   1.8561561680527010E-002
 Born           2   2.2016517166090935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6336961166930908     
 Born           1   1.6878295305954544E-002
 Born           2   1.9291193001812593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2663788686658517     
 Born           1   1.6878295305816124E-002
 Born           2   1.9291193012323936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6338318169365054     
 Born           1   1.6878295305955558E-002
 Born           2   1.9291193026073226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6336993852475894     
 Born           1   1.8561561680527191E-002
 Born           2   2.2016517159690381E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8149751795693     
 Born           1   1.2553037758774378E-002
 Born           2   1.0216856631892445E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4247759874463011     
 Born           1   1.8561561680516966E-002
 Born           2   2.2016517168754806E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6336961166931721     
 Born           1   1.6878295305958437E-002
 Born           2   1.9291192997912908E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6338318169364476     
 Born           1   1.6878295305824062E-002
 Born           2   1.9291193030122348E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2663788686732840     
 Born           1   1.6878295305927861E-002
 Born           2   1.9291193036877226E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6336993852486774     
 Born           1   1.8561561680505434E-002
 Born           2   2.2016517161948713E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2665083984633023     
 Born           1   1.6878295305835483E-002
 Born           2   1.9291193014193165E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2666440987073857     
 Born           1   1.6878295305832607E-002
 Born           2   1.9291193030659825E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2665080292209012     
 Born           1   1.8561561680527010E-002
 Born           2   2.2016517166090935E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6336961166930908     
 Born           1   1.6878295305954544E-002
 Born           2   1.9291193001812593E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2663788686658517     
 Born           1   1.6878295305816124E-002
 Born           2   1.9291193012323936E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6338318169365054     
 Born           1   1.6878295305955558E-002
 Born           2   1.9291193026073226E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6336993852475894     
 Born           1   1.8561561680527191E-002
 Born           2   2.2016517159690381E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.360260829018372     
 Born           1   1.2423961040221103E-002
 Born           2   1.0092505235884119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9517983762565549     
 Born           1   1.8379494851129295E-002
 Born           2   2.1765933945151270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6274445087800919     
 Born           1   1.6712034163267289E-002
 Born           2   1.9070793055505318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6275797745479346     
 Born           1   1.6712034163139513E-002
 Born           2   1.9070793093133358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2538785043690197     
 Born           1   1.6712034163272729E-002
 Born           2   1.9070793062503565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6274476361729953     
 Born           1   1.8379494851118047E-002
 Born           2   2.1765933925226378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2540078810141395     
 Born           1   1.6712034163128421E-002
 Born           2   1.9070793072769208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2541431467818258     
 Born           1   1.6712034163123689E-002
 Born           2   1.9070793073857988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2540075127608192     
 Born           1   1.8379494851129916E-002
 Born           2   2.1765933933318216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6274445087800120     
 Born           1   1.6712034163256832E-002
 Born           2   1.9070793065825618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2538785043616025     
 Born           1   1.6712034163148672E-002
 Born           2   1.9070793076025952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6275797745479919     
 Born           1   1.6712034163265822E-002
 Born           2   1.9070793071270451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6274476361719041     
 Born           1   1.8379494851118523E-002
 Born           2   2.1765933952628497E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.7845557634600     
 Born           1   1.2423961040221103E-002
 Born           2   1.0092505235884119E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3552696134658051     
 Born           1   1.8379494851129295E-002
 Born           2   2.1765933945151270E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6274445087800919     
 Born           1   1.6712034163267289E-002
 Born           2   1.9070793055505318E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6275797745479346     
 Born           1   1.6712034163139513E-002
 Born           2   1.9070793093133358E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2538785043690197     
 Born           1   1.6712034163272729E-002
 Born           2   1.9070793062503565E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6274476361729953     
 Born           1   1.8379494851118047E-002
 Born           2   2.1765933925226378E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2540078810141395     
 Born           1   1.6712034163128421E-002
 Born           2   1.9070793072769208E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2541431467818258     
 Born           1   1.6712034163123689E-002
 Born           2   1.9070793073857988E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2540075127608192     
 Born           1   1.8379494851129916E-002
 Born           2   2.1765933933318216E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6274445087800120     
 Born           1   1.6712034163256832E-002
 Born           2   1.9070793065825618E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2538785043616025     
 Born           1   1.6712034163148672E-002
 Born           2   1.9070793076025952E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6275797745479919     
 Born           1   1.6712034163265822E-002
 Born           2   1.9070793071270451E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6274476361719041     
 Born           1   1.8379494851118523E-002
 Born           2   2.1765933952628497E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.071522896911432     
 Born           1   1.2158760725030422E-002
 Born           2   9.8476922494285232E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8155950833354288     
 Born           1   1.8001989238556702E-002
 Born           2   2.1261220545144506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6149420753444783     
 Born           1   1.6367677627578948E-002
 Born           2   1.8627575128948168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6150764583015520     
 Born           1   1.6367677627478792E-002
 Born           2   1.8627575133785397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2288790464675854     
 Born           1   1.6367677627610457E-002
 Born           2   1.8627575117371251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6149449014014947     
 Born           1   1.8001989238545950E-002
 Born           2   2.1261220532309223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2290081409772862     
 Born           1   1.6367677627490106E-002
 Born           2   1.8627575101970870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2291425239319826     
 Born           1   1.6367677627468102E-002
 Born           2   1.8627575127792311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2290077747044688     
 Born           1   1.8001989238556337E-002
 Born           2   2.1261220539775134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6149420753444099     
 Born           1   1.6367677627601464E-002
 Born           2   1.8627575122847793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2288790464602108     
 Born           1   1.6367677627469407E-002
 Born           2   1.8627575112351598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6150764583016128     
 Born           1   1.6367677627620130E-002
 Born           2   1.8627575089507773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6149449014004147     
 Born           1   1.8001989238537394E-002
 Born           2   2.1261220549242889E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.1997815376790     
 Born           1   1.2158760725030422E-002
 Born           2   9.8476922494285232E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.2118661220982077     
 Born           1   1.8001989238556702E-002
 Born           2   2.1261220545144506E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6149420753444783     
 Born           1   1.6367677627578948E-002
 Born           2   1.8627575128948168E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6150764583015520     
 Born           1   1.6367677627478792E-002
 Born           2   1.8627575133785397E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2288790464675854     
 Born           1   1.6367677627610457E-002
 Born           2   1.8627575117371251E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6149449014014947     
 Born           1   1.8001989238545950E-002
 Born           2   2.1261220532309223E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2290081409772862     
 Born           1   1.6367677627490106E-002
 Born           2   1.8627575101970870E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2291425239319826     
 Born           1   1.6367677627468102E-002
 Born           2   1.8627575127792311E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2290077747044688     
 Born           1   1.8001989238556337E-002
 Born           2   2.1261220539775134E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6149420753444099     
 Born           1   1.6367677627601464E-002
 Born           2   1.8627575122847793E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2288790464602108     
 Born           1   1.6367677627469407E-002
 Born           2   1.8627575112351598E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6150764583016128     
 Born           1   1.6367677627620130E-002
 Born           2   1.8627575089507773E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6149449014004147     
 Born           1   1.8001989238537394E-002
 Born           2   2.1261220549242889E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.856707247888885     
 Born           1   1.2065646662701020E-002
 Born           2   9.7640734930743446E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7690339578464926     
 Born           1   1.7868666242873525E-002
 Born           2   2.1087825531967567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6086943280103130     
 Born           1   1.6246136833157943E-002
 Born           2   1.8475362190152004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6088283039337030     
 Born           1   1.6246136833044864E-002
 Born           2   1.8475362182676996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2163860212601989     
 Born           1   1.6246136833169639E-002
 Born           2   1.8475362191277928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6086970401013811     
 Born           1   1.7868666242875315E-002
 Born           2   2.1087825538534237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2165149355565950     
 Born           1   1.6246136833070482E-002
 Born           2   1.8475362158002987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2166489114767511     
 Born           1   1.6246136833041630E-002
 Born           2   1.8475362150577723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2165145703576492     
 Born           1   1.7868666242918139E-002
 Born           2   2.1087825500196696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6086943280102393     
 Born           1   1.6246136833172144E-002
 Born           2   1.8475362185004005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2163860212528448     
 Born           1   1.6246136833037796E-002
 Born           2   1.8475362171685530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6088283039337621     
 Born           1   1.6246136833166971E-002
 Born           2   1.8475362183639771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6086970401003029     
 Born           1   1.7868666242897725E-002
 Born           2   2.1087825510519110E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.3771530385370     
 Born           1   1.2065646662701020E-002
 Born           2   9.7640734930743446E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.1625953355578433     
 Born           1   1.7868666242873525E-002
 Born           2   2.1087825531967567E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6086943280103130     
 Born           1   1.6246136833157943E-002
 Born           2   1.8475362190152004E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6088283039337030     
 Born           1   1.6246136833044864E-002
 Born           2   1.8475362182676996E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2163860212601989     
 Born           1   1.6246136833169639E-002
 Born           2   1.8475362191277928E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6086970401013811     
 Born           1   1.7868666242875315E-002
 Born           2   2.1087825538534237E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2165149355565950     
 Born           1   1.6246136833070482E-002
 Born           2   1.8475362158002987E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2166489114767511     
 Born           1   1.6246136833041630E-002
 Born           2   1.8475362150577723E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2165145703576492     
 Born           1   1.7868666242918139E-002
 Born           2   2.1087825500196696E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6086943280102393     
 Born           1   1.6246136833172144E-002
 Born           2   1.8475362185004005E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2163860212528448     
 Born           1   1.6246136833037796E-002
 Born           2   1.8475362171685530E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6088283039337621     
 Born           1   1.6246136833166971E-002
 Born           2   1.8475362183639771E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6086970401003029     
 Born           1   1.7868666242897725E-002
 Born           2   2.1087825510519110E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.6086943280112456     
 Born           1   1.2089558509243698E-002
 Born           2   9.7927769079595882E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7816892798896617     
 Born           1   1.7900792947594734E-002
 Born           2   2.1147240412607983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6008194462996999     
 Born           1   1.6275646480543578E-002
 Born           2   1.8527526823620485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6009530339225306     
 Born           1   1.6275646480436681E-002
 Born           2   1.8527526831990702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2006386818708030     
 Born           1   1.6275646480534665E-002
 Born           2   1.8527526841639048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6008221553131059     
 Born           1   1.7900792947591219E-002
 Born           2   2.1147240396813840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2007672123195636     
 Born           1   1.6275646480441844E-002
 Born           2   1.8527526832895150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2009007999390597     
 Born           1   1.6275646480408548E-002
 Born           2   1.8527526838299922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2007668486869276     
 Born           1   1.7900792947618375E-002
 Born           2   2.1147240385334542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6008194462996288     
 Born           1   1.6275646480492460E-002
 Born           2   1.8527526859472462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2006386818634649     
 Born           1   1.6275646480417474E-002
 Born           2   1.8527526825521569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6009530339225906     
 Born           1   1.6275646480541549E-002
 Born           2   1.8527526840254433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6008221553120325     
 Born           1   1.7900792947599796E-002
 Born           2   2.1147240419002959E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6055438304534     
 Born           1   1.2089558509243698E-002
 Born           2   9.7927769079595882E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.1746595828705324     
 Born           1   1.7900792947594734E-002
 Born           2   2.1147240412607983E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6008194462996999     
 Born           1   1.6275646480543578E-002
 Born           2   1.8527526823620485E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6009530339225306     
 Born           1   1.6275646480436681E-002
 Born           2   1.8527526831990702E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2006386818708030     
 Born           1   1.6275646480534665E-002
 Born           2   1.8527526841639048E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6008221553131059     
 Born           1   1.7900792947591219E-002
 Born           2   2.1147240396813840E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2007672123195636     
 Born           1   1.6275646480441844E-002
 Born           2   1.8527526832895150E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2009007999390597     
 Born           1   1.6275646480408548E-002
 Born           2   1.8527526838299922E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2007668486869276     
 Born           1   1.7900792947618375E-002
 Born           2   2.1147240385334542E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6008194462996288     
 Born           1   1.6275646480492460E-002
 Born           2   1.8527526859472462E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2006386818634649     
 Born           1   1.6275646480417474E-002
 Born           2   1.8527526825521569E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6009530339225906     
 Born           1   1.6275646480541549E-002
 Born           2   1.8527526840254433E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6008221553120325     
 Born           1   1.7900792947599796E-002
 Born           2   2.1147240419002959E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   4.0604850110208677     
 Born           1   1.2133356567125740E-002
 Born           2   9.8451464620514523E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8048327565841933     
 Born           1   1.7959707483173677E-002
 Born           2   2.1255658147433846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5868193238130108     
 Born           1   1.6329754123020800E-002
 Born           2   1.8622713746176462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5869522218193173     
 Born           1   1.6329754122892889E-002
 Born           2   1.8622713738727255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1726427475063241     
 Born           1   1.6329754123026605E-002
 Born           2   1.8622713745689429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5868220283404462     
 Born           1   1.7959707483170734E-002
 Born           2   2.1255658135061188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1727705942880107     
 Born           1   1.6329754122887698E-002
 Born           2   1.8622713764081682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1729034922908230     
 Born           1   1.6329754122907943E-002
 Born           2   1.8622713750220594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1727702334366690     
 Born           1   1.7959707483168833E-002
 Born           2   2.1255658146822203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5868193238129362     
 Born           1   1.6329754123019902E-002
 Born           2   1.8622713760150365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1726427474990277     
 Born           1   1.6329754122911384E-002
 Born           2   1.8622713745384998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5869522218193706     
 Born           1   1.6329754123015190E-002
 Born           2   1.8622713750333897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5868220283393768     
 Born           1   1.7959707483174308E-002
 Born           2   2.1255658149571232E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.6931109837840     
 Born           1   1.2133356567125740E-002
 Born           2   9.8451464620514523E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.1967416762670240     
 Born           1   1.7959707483173677E-002
 Born           2   2.1255658147433846E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5868193238130108     
 Born           1   1.6329754123020800E-002
 Born           2   1.8622713746176462E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5869522218193173     
 Born           1   1.6329754122892889E-002
 Born           2   1.8622713738727255E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1726427475063241     
 Born           1   1.6329754123026605E-002
 Born           2   1.8622713745689429E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5868220283404462     
 Born           1   1.7959707483170734E-002
 Born           2   2.1255658135061188E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1727705942880107     
 Born           1   1.6329754122887698E-002
 Born           2   1.8622713764081682E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1729034922908230     
 Born           1   1.6329754122907943E-002
 Born           2   1.8622713750220594E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1727702334366690     
 Born           1   1.7959707483168833E-002
 Born           2   2.1255658146822203E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5868193238129362     
 Born           1   1.6329754123019902E-002
 Born           2   1.8622713760150365E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1726427474990277     
 Born           1   1.6329754122911384E-002
 Born           2   1.8622713745384998E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5869522218193706     
 Born           1   1.6329754123015190E-002
 Born           2   1.8622713750333897E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5868220283393768     
 Born           1   1.7959707483174308E-002
 Born           2   2.1255658149571232E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.9239535508201273     
 Born           1   1.2198396741048138E-002
 Born           2   9.9224597833523053E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8391200262746725     
 Born           1   1.8047350469050982E-002
 Born           2   2.1415748099892388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5669720654247969     
 Born           1   1.6410229160711987E-002
 Born           2   1.8763264905798794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5671039873823860     
 Born           1   1.6410229160606440E-002
 Born           2   1.8763264877104147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1329543440087440     
 Born           1   1.6410229160743514E-002
 Born           2   1.8763264859559638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5669747657804178     
 Born           1   1.8047350469040938E-002
 Born           2   2.1415748123951837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1330812188093766     
 Born           1   1.6410229160612751E-002
 Born           2   1.8763264897381882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1332131407632176     
 Born           1   1.6410229160603945E-002
 Born           2   1.8763264885635361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1330808618936290     
 Born           1   1.8047350469029010E-002
 Born           2   2.1415748140937142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5669720654247214     
 Born           1   1.6410229160729515E-002
 Born           2   1.8763264878982507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1329543440015044     
 Born           1   1.6410229160605309E-002
 Born           2   1.8763264883991148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5671039873824308     
 Born           1   1.6410229160737179E-002
 Born           2   1.8763264879948819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5669747657793551     
 Born           1   1.8047350469039068E-002
 Born           2   2.1415748124901334E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.7632116546770     
 Born           1   1.2198396741048138E-002
 Born           2   9.9224597833523053E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.2294992052696054     
 Born           1   1.8047350469050982E-002
 Born           2   2.1415748099892388E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5669720654247969     
 Born           1   1.6410229160711987E-002
 Born           2   1.8763264905798794E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5671039873823860     
 Born           1   1.6410229160606440E-002
 Born           2   1.8763264877104147E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1329543440087440     
 Born           1   1.6410229160743514E-002
 Born           2   1.8763264859559638E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5669747657804178     
 Born           1   1.8047350469040938E-002
 Born           2   2.1415748123951837E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1330812188093766     
 Born           1   1.6410229160612751E-002
 Born           2   1.8763264897381882E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1332131407632176     
 Born           1   1.6410229160603945E-002
 Born           2   1.8763264885635361E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1330808618936290     
 Born           1   1.8047350469029010E-002
 Born           2   2.1415748140937142E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5669720654247214     
 Born           1   1.6410229160729515E-002
 Born           2   1.8763264878982507E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1329543440015044     
 Born           1   1.6410229160605309E-002
 Born           2   1.8763264883991148E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5671039873824308     
 Born           1   1.6410229160737179E-002
 Born           2   1.8763264879948819E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5669747657793551     
 Born           1   1.8047350469039068E-002
 Born           2   2.1415748124901334E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.6564638740100488     
 Born           1   1.2286650867709749E-002
 Born           2   1.0026580977171537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8855055882790857     
 Born           1   1.8166541451986432E-002
 Born           2   2.1631403311601279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5416710831947076     
 Born           1   1.6519642567079388E-002
 Born           2   1.8952595806589874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5418017636524648     
 Born           1   1.6519642566945929E-002
 Born           2   1.8952595799228649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0823601764184900     
 Born           1   1.6519642567096385E-002
 Born           2   1.8952595783408398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5416737820146400     
 Born           1   1.8166541451991411E-002
 Born           2   2.1631403298158914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0824858073546508     
 Born           1   1.6519642566952542E-002
 Born           2   1.8952595815612607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0826164878083357     
 Born           1   1.6519642566945398E-002
 Born           2   1.8952595810926272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0824854554436891     
 Born           1   1.8166541451972992E-002
 Born           2   2.1631403319280930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5416710831946312     
 Born           1   1.6519642567094241E-002
 Born           2   1.8952595798718671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0823601764113207     
 Born           1   1.6519642566955303E-002
 Born           2   1.8952595812923552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5418017636525008     
 Born           1   1.6519642567073233E-002
 Born           2   1.8952595795565005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5416737820135880     
 Born           1   1.8166541451991060E-002
 Born           2   2.1631403309390354E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1072.9907293409292     
 Born           1   1.2286650867709749E-002
 Born           2   1.0026580977171537E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.2738868520815076     
 Born           1   1.8166541451986432E-002
 Born           2   2.1631403311601279E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5416710831947076     
 Born           1   1.6519642567079388E-002
 Born           2   1.8952595806589874E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5418017636524648     
 Born           1   1.6519642566945929E-002
 Born           2   1.8952595799228649E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0823601764184900     
 Born           1   1.6519642567096385E-002
 Born           2   1.8952595783408398E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5416737820146400     
 Born           1   1.8166541451991411E-002
 Born           2   2.1631403298158914E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0824858073546508     
 Born           1   1.6519642566952542E-002
 Born           2   1.8952595815612607E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0826164878083357     
 Born           1   1.6519642566945398E-002
 Born           2   1.8952595810926272E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0824854554436891     
 Born           1   1.8166541451972992E-002
 Born           2   2.1631403319280930E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5416710831946312     
 Born           1   1.6519642567094241E-002
 Born           2   1.8952595798718671E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0823601764113207     
 Born           1   1.6519642566955303E-002
 Born           2   1.8952595812923552E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5418017636525008     
 Born           1   1.6519642567073233E-002
 Born           2   1.8952595795565005E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5416737820135880     
 Born           1   1.8166541451991060E-002
 Born           2   2.1631403309390354E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.154186360651639     
 Born           1   1.2400741246789625E-002
 Born           2   1.0160006035988510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9452577689057002     
 Born           1   1.8321023611081032E-002
 Born           2   2.1907831839589901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5114088190368804     
 Born           1   1.6661408061392196E-002
 Born           2   1.9195276117804011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5115380187011822     
 Born           1   1.6661408061284511E-002
 Born           2   1.9195276110402833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0218449789668043     
 Born           1   1.6661408061428979E-002
 Born           2   1.9195276065983084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5114115217027226     
 Born           1   1.8321023611058425E-002
 Born           2   2.1907831834902746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0219691149374590     
 Born           1   1.6661408061281583E-002
 Born           2   1.9195276110995302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0220983145972653     
 Born           1   1.6661408061260621E-002
 Born           2   1.9195276123415638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0219687689947730     
 Born           1   1.8321023611058418E-002
 Born           2   2.1907831842365872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5114088190368040     
 Born           1   1.6661408061392484E-002
 Born           2   1.9195276076259599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0218449789597210     
 Born           1   1.6661408061310026E-002
 Born           2   1.9195276086468274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5115380187012040     
 Born           1   1.6661408061398226E-002
 Born           2   1.9195276116550785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5114115217016879     
 Born           1   1.8321023611069000E-002
 Born           2   2.1907831836933714E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.5961528629089     
 Born           1   1.2400741246789625E-002
 Born           2   1.0160006035988510E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3311674818082970     
 Born           1   1.8321023611081032E-002
 Born           2   2.1907831839589901E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5114088190368804     
 Born           1   1.6661408061392196E-002
 Born           2   1.9195276117804011E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5115380187011822     
 Born           1   1.6661408061284511E-002
 Born           2   1.9195276110402833E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0218449789668043     
 Born           1   1.6661408061428979E-002
 Born           2   1.9195276065983084E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5114115217027226     
 Born           1   1.8321023611058425E-002
 Born           2   2.1907831834902746E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0219691149374590     
 Born           1   1.6661408061281583E-002
 Born           2   1.9195276110995302E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0220983145972653     
 Born           1   1.6661408061260621E-002
 Born           2   1.9195276123415638E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0219687689947730     
 Born           1   1.8321023611058418E-002
 Born           2   2.1907831842365872E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5114088190368040     
 Born           1   1.6661408061392484E-002
 Born           2   1.9195276076259599E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0218449789597210     
 Born           1   1.6661408061310026E-002
 Born           2   1.9195276086468274E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5115380187012040     
 Born           1   1.6661408061398226E-002
 Born           2   1.9195276116550785E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5114115217016879     
 Born           1   1.8321023611069000E-002
 Born           2   2.1907831836933714E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.367613635170256     
 Born           1   1.2543974178982408E-002
 Born           2   1.0325908876698187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0199643500991096     
 Born           1   1.8515506440143843E-002
 Born           2   2.2251650318945078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4767579406746694     
 Born           1   1.6839821493387013E-002
 Born           2   1.9497111267771784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4768854505005944     
 Born           1   1.6839821493272525E-002
 Born           2   1.9497111259255654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9525539124981570     
 Born           1   1.6839821493381382E-002
 Born           2   1.9497111255983782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4767606555160788     
 Born           1   1.8515506440158910E-002
 Born           2   2.2251650327919531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9526763268881959     
 Born           1   1.6839821493245935E-002
 Born           2   1.9497111268310670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9528038367091067     
 Born           1   1.6839821493258501E-002
 Born           2   1.9497111261355675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9526759877554980     
 Born           1   1.8515506440145994E-002
 Born           2   2.2251650348680238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4767579406745925     
 Born           1   1.6839821493373774E-002
 Born           2   1.9497111270468371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9525539124911688     
 Born           1   1.6839821493248138E-002
 Born           2   1.9497111270968733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4768854505006002     
 Born           1   1.6839821493368341E-002
 Born           2   1.9497111268518386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4767606555150516     
 Born           1   1.8515506440133569E-002
 Born           2   2.2251650331658440E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.8390883333766     
 Born           1   1.2543974178982408E-002
 Born           2   1.0325908876698187E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4029120939679238     
 Born           1   1.8515506440143843E-002
 Born           2   2.2251650318945078E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4767579406746694     
 Born           1   1.6839821493387013E-002
 Born           2   1.9497111267771784E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4768854505005944     
 Born           1   1.6839821493272525E-002
 Born           2   1.9497111259255654E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9525539124981570     
 Born           1   1.6839821493381382E-002
 Born           2   1.9497111255983782E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4767606555160788     
 Born           1   1.8515506440158910E-002
 Born           2   2.2251650327919531E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9526763268881959     
 Born           1   1.6839821493245935E-002
 Born           2   1.9497111268310670E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9528038367091067     
 Born           1   1.6839821493258501E-002
 Born           2   1.9497111261355675E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9526759877554980     
 Born           1   1.8515506440145994E-002
 Born           2   2.2251650348680238E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4767579406745925     
 Born           1   1.6839821493373774E-002
 Born           2   1.9497111270468371E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9525539124911688     
 Born           1   1.6839821493248138E-002
 Born           2   1.9497111270968733E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4768854505006002     
 Born           1   1.6839821493368341E-002
 Born           2   1.9497111268518386E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4767606555150516     
 Born           1   1.8515506440133569E-002
 Born           2   2.2251650331658440E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.271773850973275     
 Born           1   1.2720374358091199E-002
 Born           2   1.0528192625940556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1115190454795378     
 Born           1   1.8755708662832837E-002
 Born           2   2.2670986594801479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4383469753165898     
 Born           1   1.7060100562215717E-002
 Born           2   1.9865233093747311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4384726191890742     
 Born           1   1.7060100562123728E-002
 Born           2   1.9865233074960743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8757438393135439     
 Born           1   1.7060100562229417E-002
 Born           2   1.9865233090664368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4383497135443495     
 Born           1   1.8755708662813227E-002
 Born           2   2.2670986615259480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8758643328204512     
 Born           1   1.7060100562101919E-002
 Born           2   1.9865233063621296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8759899766872925     
 Born           1   1.7060100562117052E-002
 Born           2   1.9865233064117983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8758640012068568     
 Born           1   1.8755708662847165E-002
 Born           2   2.2670986575450120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4383469753165095     
 Born           1   1.7060100562226132E-002
 Born           2   1.9865233083546723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8757438393066597     
 Born           1   1.7060100562091625E-002
 Born           2   1.9865233090508402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4384726191890649     
 Born           1   1.7060100562220827E-002
 Born           2   1.9865233075246024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4383497135433370     
 Born           1   1.8755708662858004E-002
 Born           2   2.2670986590724283E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0105087276486     
 Born           1   1.2720374358091199E-002
 Born           2   1.0528192625940556E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4909777933016137     
 Born           1   1.8755708662832837E-002
 Born           2   2.2670986594801479E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4383469753165898     
 Born           1   1.7060100562215717E-002
 Born           2   1.9865233093747311E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4384726191890742     
 Born           1   1.7060100562123728E-002
 Born           2   1.9865233074960743E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8757438393135439     
 Born           1   1.7060100562229417E-002
 Born           2   1.9865233090664368E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4383497135443495     
 Born           1   1.8755708662813227E-002
 Born           2   2.2670986615259480E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8758643328204512     
 Born           1   1.7060100562101919E-002
 Born           2   1.9865233063621296E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8759899766872925     
 Born           1   1.7060100562117052E-002
 Born           2   1.9865233064117983E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8758640012068568     
 Born           1   1.8755708662847165E-002
 Born           2   2.2670986575450120E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4383469753165095     
 Born           1   1.7060100562226132E-002
 Born           2   1.9865233083546723E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8757438393066597     
 Born           1   1.7060100562091625E-002
 Born           2   1.9865233090508402E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4384726191890649     
 Born           1   1.7060100562220827E-002
 Born           2   1.9865233075246024E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4383497135433370     
 Born           1   1.8755708662858004E-002
 Born           2   2.2670986590724283E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.864423187430948     
 Born           1   1.2934711905857149E-002
 Born           2   1.0771538630055852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2220636216720253     
 Born           1   1.9048389983689559E-002
 Born           2   2.3175577736985653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3968282645103933     
 Born           1   1.7328414495712024E-002
 Born           2   2.0308185785008071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3969519000614041     
 Born           1   1.7328414495600148E-002
 Born           2   2.0308185777950463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7927192432783432     
 Born           1   1.7328414495720770E-002
 Born           2   2.0308185788289232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3968310398162092     
 Born           1   1.9048389983684851E-002
 Born           2   2.3175577741243610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7928376455347728     
 Born           1   1.7328414495619775E-002
 Born           2   2.0308185758771625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7929612810793643     
 Born           1   1.7328414495580351E-002
 Born           2   2.0308185760960107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7928373220121969     
 Born           1   1.9048389983676115E-002
 Born           2   2.3175577753821755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3968282645103183     
 Born           1   1.7328414495717825E-002
 Born           2   2.0308185778199467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7927192432715717     
 Born           1   1.7328414495581219E-002
 Born           2   2.0308185772558496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3969519000613801     
 Born           1   1.7328414495711621E-002
 Born           2   2.0308185780022377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3968310398152153     
 Born           1   1.9048389983686482E-002
 Born           2   2.3175577714516346E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4235623497796     
 Born           1   1.2934711905857149E-002
 Born           2   1.0771538630055852E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5974372363391076     
 Born           1   1.9048389983689559E-002
 Born           2   2.3175577736985653E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3968282645103933     
 Born           1   1.7328414495712024E-002
 Born           2   2.0308185785008071E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3969519000614041     
 Born           1   1.7328414495600148E-002
 Born           2   2.0308185777950463E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7927192432783432     
 Born           1   1.7328414495720770E-002
 Born           2   2.0308185788289232E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3968310398162092     
 Born           1   1.9048389983684851E-002
 Born           2   2.3175577741243610E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7928376455347728     
 Born           1   1.7328414495619775E-002
 Born           2   2.0308185758771625E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7929612810793643     
 Born           1   1.7328414495580351E-002
 Born           2   2.0308185760960107E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7928373220121969     
 Born           1   1.9048389983676115E-002
 Born           2   2.3175577753821755E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3968282645103183     
 Born           1   1.7328414495717825E-002
 Born           2   2.0308185778199467E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7927192432715717     
 Born           1   1.7328414495581219E-002
 Born           2   2.0308185772558496E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3969519000613801     
 Born           1   1.7328414495711621E-002
 Born           2   2.0308185780022377E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3968310398152153     
 Born           1   1.9048389983686482E-002
 Born           2   2.3175577714516346E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.169948689741570     
 Born           1   1.3192505618482271E-002
 Born           2   1.1061438571324110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3538376028730195     
 Born           1   1.9401349040852129E-002
 Born           2   2.3776833266631175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3528346676662895     
 Born           1   1.7651883062300758E-002
 Born           2   2.0835981784723381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3529561845513567     
 Born           1   1.7651883062167108E-002
 Born           2   2.0835981795485205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7047456517013764     
 Born           1   1.7651883062328809E-002
 Born           2   2.0835981788655711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3528374953897409     
 Born           1   1.9401349040845010E-002
 Born           2   2.3776833298706605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7048618212146840     
 Born           1   1.7651883062181725E-002
 Born           2   2.0835981782550534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7049833380924238     
 Born           1   1.7651883062131720E-002
 Born           2   2.0835981805856334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7048615062208112     
 Born           1   1.9401349040869900E-002
 Born           2   2.3776833270266976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3528346676662171     
 Born           1   1.7651883062304120E-002
 Born           2   2.0835981775757313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7047456516947301     
 Born           1   1.7651883062138787E-002
 Born           2   2.0835981790030469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3529561845513145     
 Born           1   1.7651883062304648E-002
 Born           2   2.0835981767950980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3528374953887656     
 Born           1   1.9401349040876308E-002
 Born           2   2.3776833244640364E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4025201552928     
 Born           1   1.3192505618482271E-002
 Born           2   1.1061438571324110E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7244095860565718     
 Born           1   1.9401349040852129E-002
 Born           2   2.3776833266631175E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3528346676662895     
 Born           1   1.7651883062300758E-002
 Born           2   2.0835981784723381E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3529561845513567     
 Born           1   1.7651883062167108E-002
 Born           2   2.0835981795485205E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7047456517013764     
 Born           1   1.7651883062328809E-002
 Born           2   2.0835981788655711E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3528374953897409     
 Born           1   1.9401349040845010E-002
 Born           2   2.3776833298706605E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7048618212146840     
 Born           1   1.7651883062181725E-002
 Born           2   2.0835981782550534E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7049833380924238     
 Born           1   1.7651883062131720E-002
 Born           2   2.0835981805856334E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7048615062208112     
 Born           1   1.9401349040869900E-002
 Born           2   2.3776833270266976E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3528346676662171     
 Born           1   1.7651883062304120E-002
 Born           2   2.0835981775757313E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7047456516947301     
 Born           1   1.7651883062138787E-002
 Born           2   2.0835981790030469E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3529561845513145     
 Born           1   1.7651883062304648E-002
 Born           2   2.0835981767950980E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3528374953887656     
 Born           1   1.9401349040876308E-002
 Born           2   2.3776833244640364E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.246023540460527     
 Born           1   1.3499972414760147E-002
 Born           2   1.1404181886104927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5088480577508712     
 Born           1   1.9823346459476924E-002
 Born           2   2.4487807616079411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3069191918743872     
 Born           1   1.8038507443778395E-002
 Born           2   2.1460077837635498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3070385064662404     
 Born           1   1.8038507443642823E-002
 Born           2   2.1460077839986099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6129289166675846     
 Born           1   1.8038507443797348E-002
 Born           2   2.1460077850668184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3069220875718170     
 Born           1   1.9823346459447819E-002
 Born           2   2.4487807629597420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6130427383631281     
 Born           1   1.8038507443642941E-002
 Born           2   2.1460077843387912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6131620529465680     
 Born           1   1.8038507443645477E-002
 Born           2   2.1460077834893202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6130424322135317     
 Born           1   1.9823346459457956E-002
 Born           2   2.4487807608075397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3069191918743095     
 Born           1   1.8038507443792543E-002
 Born           2   2.1460077840058991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6129289166610610     
 Born           1   1.8038507443637313E-002
 Born           2   2.1460077832225153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3070385064661818     
 Born           1   1.8038507443795850E-002
 Born           2   2.1460077831393750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3069220875708609     
 Born           1   1.9823346459441050E-002
 Born           2   2.4487807636175549E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.26896731862166     
 Born           1   1.3499972414760147E-002
 Born           2   1.1404181886104927E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8737030644389137     
 Born           1   1.9823346459476924E-002
 Born           2   2.4487807616079411E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3069191918743872     
 Born           1   1.8038507443778395E-002
 Born           2   2.1460077837635498E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3070385064662404     
 Born           1   1.8038507443642823E-002
 Born           2   2.1460077839986099E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6129289166675846     
 Born           1   1.8038507443797348E-002
 Born           2   2.1460077850668184E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3069220875718170     
 Born           1   1.9823346459447819E-002
 Born           2   2.4487807629597420E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6130427383631281     
 Born           1   1.8038507443642941E-002
 Born           2   2.1460077843387912E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6131620529465680     
 Born           1   1.8038507443645477E-002
 Born           2   2.1460077834893202E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6130424322135317     
 Born           1   1.9823346459457956E-002
 Born           2   2.4487807608075397E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3069191918743095     
 Born           1   1.8038507443792543E-002
 Born           2   2.1460077840058991E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6129289166610610     
 Born           1   1.8038507443637313E-002
 Born           2   2.1460077832225153E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3070385064661818     
 Born           1   1.8038507443795850E-002
 Born           2   2.1460077831393750E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3069220875708609     
 Born           1   1.9823346459441050E-002
 Born           2   2.4487807636175549E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.191276744415553     
 Born           1   1.3863870346436949E-002
 Born           2   1.1806749221848121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6882097634848314     
 Born           1   2.0323881302106359E-002
 Born           2   2.5322982057113265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3054547224566635     
 Born           1   1.8496967568576220E-002
 Born           2   2.2193184260417484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2595863235061686     
 Born           1   1.8496967568396291E-002
 Born           2   2.2193184269825109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6175748040714470     
 Born           1   1.8496967568572040E-002
 Born           2   2.2193184280382230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3121201324340479     
 Born           1   2.0323881302101034E-002
 Born           2   2.5322982068198904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5181551997144860     
 Born           1   1.8496967568419492E-002
 Born           2   2.2193184245574817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6175748040631115     
 Born           1   1.8496967568410579E-002
 Born           2   2.2193184246393522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5181549026266534     
 Born           1   2.0323881302098310E-002
 Born           2   2.5322982040392591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3054547224556963     
 Born           1   1.8496967568568102E-002
 Born           2   2.2193184263923831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6175748040668951     
 Born           1   1.8496967568421587E-002
 Born           2   2.2193184253478312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2595863235060842     
 Born           1   1.8496967568552205E-002
 Born           2   2.2193184259256303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3121201324330185     
 Born           1   2.0323881302109138E-002
 Born           2   2.5322982038566578E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.32362675141212     
 Born           1   1.3863870346436949E-002
 Born           2   1.1806749221848121E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0461172580133047     
 Born           1   2.0323881302106359E-002
 Born           2   2.5322982057113265E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3054547224566635     
 Born           1   1.8496967568576220E-002
 Born           2   2.2193184260417484E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2595863235061686     
 Born           1   1.8496967568396291E-002
 Born           2   2.2193184269825109E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6175748040714470     
 Born           1   1.8496967568572040E-002
 Born           2   2.2193184280382230E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3121201324340479     
 Born           1   2.0323881302101034E-002
 Born           2   2.5322982068198904E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5181551997144860     
 Born           1   1.8496967568419492E-002
 Born           2   2.2193184245574817E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6175748040631115     
 Born           1   1.8496967568410579E-002
 Born           2   2.2193184246393522E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5181549026266534     
 Born           1   2.0323881302098310E-002
 Born           2   2.5322982040392591E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3054547224556963     
 Born           1   1.8496967568568102E-002
 Born           2   2.2193184263923831E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6175748040668951     
 Born           1   1.8496967568421587E-002
 Born           2   2.2193184253478312E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2595863235060842     
 Born           1   1.8496967568552205E-002
 Born           2   2.2193184259256303E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3121201324330185     
 Born           1   2.0323881302109138E-002
 Born           2   2.5322982038566578E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.148857069281945     
 Born           1   1.4291146250076872E-002
 Born           2   1.2276526623266078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8909283134560715     
 Born           1   2.0912700422996592E-002
 Born           2   2.6297685682669415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3241603565604145     
 Born           1   1.9036175964774065E-002
 Born           2   2.3048757689451037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2453030648151042     
 Born           1   1.9036175964633802E-002
 Born           2   2.3048757665383107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6551497397213328     
 Born           1   1.9036175964786347E-002
 Born           2   2.3048757671835540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3309894425124424     
 Born           1   2.0912700422991183E-002
 Born           2   2.6297685684843254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4204038926811302     
 Born           1   1.9036175964631512E-002
 Born           2   2.3048757677408827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6551497397128605     
 Born           1   1.9036175964609825E-002
 Born           2   2.3048757681896174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4204036048136359     
 Born           1   2.0912700422999742E-002
 Born           2   2.6297685687448125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3241603565594300     
 Born           1   1.9036175964767935E-002
 Born           2   2.3048757685957893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6551497397167756     
 Born           1   1.9036175964617656E-002
 Born           2   2.3048757678780780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2453030648158636     
 Born           1   1.9036175964784716E-002
 Born           2   2.3048757675163417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3309894425114028     
 Born           1   2.0912700423013093E-002
 Born           2   2.6297685677241415E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.82129848847092     
 Born           1   1.4291146250076872E-002
 Born           2   1.2276526623266078E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2401786664941481     
 Born           1   2.0912700422996592E-002
 Born           2   2.6297685682669415E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3241603565604145     
 Born           1   1.9036175964774065E-002
 Born           2   2.3048757689451037E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2453030648151042     
 Born           1   1.9036175964633802E-002
 Born           2   2.3048757665383107E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6551497397213328     
 Born           1   1.9036175964786347E-002
 Born           2   2.3048757671835540E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3309894425124424     
 Born           1   2.0912700422991183E-002
 Born           2   2.6297685684843254E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4204038926811302     
 Born           1   1.9036175964631512E-002
 Born           2   2.3048757677408827E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6551497397128605     
 Born           1   1.9036175964609825E-002
 Born           2   2.3048757681896174E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4204036048136359     
 Born           1   2.0912700422999742E-002
 Born           2   2.6297685687448125E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3241603565594300     
 Born           1   1.9036175964767935E-002
 Born           2   2.3048757685957893E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6551497397167756     
 Born           1   1.9036175964617656E-002
 Born           2   2.3048757678780780E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2453030648158636     
 Born           1   1.9036175964784716E-002
 Born           2   2.3048757675163417E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3309894425114028     
 Born           1   2.0912700423013093E-002
 Born           2   2.6297685677241415E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.293230324381739     
 Born           1   1.4788244656541667E-002
 Born           2   1.2820701094072890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1118677331672533     
 Born           1   2.1598847380817573E-002
 Born           2   2.7426876819460081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3479589359611284     
 Born           1   1.9664411654094077E-002
 Born           2   2.4039932737795839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2689461076368715     
 Born           1   1.9664411653953044E-002
 Born           2   2.4039932743461839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7029380373252563     
 Born           1   1.9664411654081265E-002
 Born           2   2.4039932762101246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3549791715198198     
 Born           1   2.1598847380827284E-002
 Born           2   2.7426876811520309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3191186102984149     
 Born           1   1.9664411653929410E-002
 Born           2   2.4039932752959216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7029380373166232     
 Born           1   1.9664411653906321E-002
 Born           2   2.4039932749988427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3191183318082116     
 Born           1   2.1598847380824873E-002
 Born           2   2.7426876826487280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3479589359601265     
 Born           1   1.9664411654085730E-002
 Born           2   2.4039932748193060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7029380373206866     
 Born           1   1.9664411653931433E-002
 Born           2   2.4039932739054218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2689461076376554     
 Born           1   1.9664411654082746E-002
 Born           2   2.4039932754105367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3549791715187629     
 Born           1   2.1598847380816220E-002
 Born           2   2.7426876821044568E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   955.93552234062770     
 Born           1   1.4788244656541667E-002
 Born           2   1.2820701094072890E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4500625109122334     
 Born           1   2.1598847380817573E-002
 Born           2   2.7426876819460081E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3479589359611284     
 Born           1   1.9664411654094077E-002
 Born           2   2.4039932737795839E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2689461076368715     
 Born           1   1.9664411653953044E-002
 Born           2   2.4039932743461839E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7029380373252563     
 Born           1   1.9664411654081265E-002
 Born           2   2.4039932762101246E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3549791715198198     
 Born           1   2.1598847380827284E-002
 Born           2   2.7426876811520309E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3191186102984149     
 Born           1   1.9664411653929410E-002
 Born           2   2.4039932752959216E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7029380373166232     
 Born           1   1.9664411653906321E-002
 Born           2   2.4039932749988427E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3191183318082116     
 Born           1   2.1598847380824873E-002
 Born           2   2.7426876826487280E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3479589359601265     
 Born           1   1.9664411654085730E-002
 Born           2   2.4039932748193060E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7029380373206866     
 Born           1   1.9664411653931433E-002
 Born           2   2.4039932739054218E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2689461076376554     
 Born           1   1.9664411654082746E-002
 Born           2   2.4039932754105367E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3549791715187629     
 Born           1   2.1598847380816220E-002
 Born           2   2.7426876821044568E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.780103523976337     
 Born           1   1.5359862291926775E-002
 Born           2   1.3445124008809371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3388707257852284     
 Born           1   2.2388961329865852E-002
 Born           2   2.8722856999327251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3769901141594882     
 Born           1   2.0387769641272528E-002
 Born           2   2.5177517931983498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2976793144409808     
 Born           1   2.0387769641117017E-002
 Born           2   2.5177517940045151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7612204891538772     
 Born           1   2.0387769641289827E-002
 Born           2   2.5177517922354584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3842304588580250     
 Born           1   2.2388961329853387E-002
 Born           2   2.8722857000477369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2980747369297667     
 Born           1   2.0387769641121198E-002
 Born           2   2.5177517915186825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7612204891450540     
 Born           1   2.0387769641096950E-002
 Born           2   2.5177517944385545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2980705700133397     
 Born           1   2.2388961329839804E-002
 Born           2   2.8722857009431330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3769901141584722     
 Born           1   2.0387769641256732E-002
 Born           2   2.5177517949402605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7612204891492915     
 Born           1   2.0387769641085508E-002
 Born           2   2.5177517938560733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2976793144417980     
 Born           1   2.0387769641269326E-002
 Born           2   2.5177517934958227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3842304588569521     
 Born           1   2.2388961329823109E-002
 Born           2   2.8722857013362895E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.70889613873067     
 Born           1   1.5359862291926775E-002
 Born           2   1.3445124008809371E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6627059974349487     
 Born           1   2.2388961329865852E-002
 Born           2   2.8722856999327251E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3769901141594882     
 Born           1   2.0387769641272528E-002
 Born           2   2.5177517931983498E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2976793144409808     
 Born           1   2.0387769641117017E-002
 Born           2   2.5177517940045151E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7612204891538772     
 Born           1   2.0387769641289827E-002
 Born           2   2.5177517922354584E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3842304588580250     
 Born           1   2.2388961329853387E-002
 Born           2   2.8722857000477369E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2980747369297667     
 Born           1   2.0387769641121198E-002
 Born           2   2.5177517915186825E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7612204891450540     
 Born           1   2.0387769641096950E-002
 Born           2   2.5177517944385545E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2980705700133397     
 Born           1   2.2388961329839804E-002
 Born           2   2.8722857009431330E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3769901141584722     
 Born           1   2.0387769641256732E-002
 Born           2   2.5177517949402605E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7612204891492915     
 Born           1   2.0387769641085508E-002
 Born           2   2.5177517938560733E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2976793144417980     
 Born           1   2.0387769641269326E-002
 Born           2   2.5177517934958227E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3842304588569521     
 Born           1   2.2388961329823109E-002
 Born           2   2.8722857013362895E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.648608258768402     
 Born           1   1.6006861342668360E-002
 Born           2   1.4152348753543656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6432121738490810     
 Born           1   2.3284441815269560E-002
 Born           2   3.0191331458758308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4108401326920434     
 Born           1   2.1207574998030294E-002
 Born           2   2.6466540940521818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3311010922491482     
 Born           1   2.1207574997844848E-002
 Born           2   2.6466540933728759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8291692874720784     
 Born           1   2.1207574998035678E-002
 Born           2   2.6466540924701021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4183292560358920     
 Born           1   2.3284441815255203E-002
 Born           2   3.0191331469342984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3631240917519021     
 Born           1   2.1207574997841448E-002
 Born           2   2.6466540938579747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8291692874630341     
 Born           1   2.1207574997823508E-002
 Born           2   2.6466540956457868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3631177638515695     
 Born           1   2.3284441815280259E-002
 Born           2   3.0191331462579378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4108401326910092     
 Born           1   2.1207574998024722E-002
 Born           2   2.6466540934940711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8291692874674679     
 Born           1   2.1207574997846070E-002
 Born           2   2.6466540928681957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3311010922500000     
 Born           1   2.1207574998030942E-002
 Born           2   2.6466540931798310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4183292560347933     
 Born           1   2.3284441815292503E-002
 Born           2   3.0191331456671266E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   931.98496037173311     
 Born           1   1.6006861342668360E-002
 Born           2   1.4152348753543656E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8550846027221501     
 Born           1   2.3284441815269560E-002
 Born           2   3.0191331458758308E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4108401326920434     
 Born           1   2.1207574998030294E-002
 Born           2   2.6466540940521818E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3311010922491482     
 Born           1   2.1207574997844848E-002
 Born           2   2.6466540933728759E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8291692874720784     
 Born           1   2.1207574998035678E-002
 Born           2   2.6466540924701021E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4183292560358920     
 Born           1   2.3284441815255203E-002
 Born           2   3.0191331469342984E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3631240917519021     
 Born           1   2.1207574997841448E-002
 Born           2   2.6466540938579747E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8291692874630341     
 Born           1   2.1207574997823508E-002
 Born           2   2.6466540956457868E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3631177638515695     
 Born           1   2.3284441815280259E-002
 Born           2   3.0191331462579378E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4108401326910092     
 Born           1   2.1207574998024722E-002
 Born           2   2.6466540934940711E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8291692874674679     
 Born           1   2.1207574997846070E-002
 Born           2   2.6466540928681957E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3311010922500000     
 Born           1   2.1207574998030942E-002
 Born           2   2.6466540931798310E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4183292560347933     
 Born           1   2.3284441815292503E-002
 Born           2   3.0191331456671266E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.734995834302492     
 Born           1   1.6723052778941840E-002
 Born           2   1.4938524476979286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1729874440310608     
 Born           1   2.4277091972140098E-002
 Born           2   3.1825174920284977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4482057160839910     
 Born           1   2.2116406754103958E-002
 Born           2   2.7900781184856810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3679484328787592     
 Born           1   2.2116406753931232E-002
 Born           2   2.7900781177992675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9041744771071869     
 Born           1   2.2116406754088994E-002
 Born           2   2.7900781195302227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4559688842751970     
 Born           1   2.4277091972131220E-002
 Born           2   3.1825174913559041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4348546312199240     
 Born           1   2.2116406753926770E-002
 Born           2   2.7900781180109027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9041744770978948     
 Born           1   2.2116406753899927E-002
 Born           2   2.7900781199156308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4348459183021696     
 Born           1   2.4277091972131966E-002
 Born           2   3.1825174917650955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4482057160829314     
 Born           1   2.2116406754123710E-002
 Born           2   2.7900781196046674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9041744771025577     
 Born           1   2.2116406753916785E-002
 Born           2   2.7900781175557638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3679484328796598     
 Born           1   2.2116406754098702E-002
 Born           2   2.7900781191936379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4559688842740823     
 Born           1   2.4277091972139949E-002
 Born           2   3.1825174916563907E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.32155956578640     
 Born           1   1.6723052778941840E-002
 Born           2   1.4938524476979286E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1729874440310608     
 Born           1   2.4277091972140098E-002
 Born           2   3.1825174920284977E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4482057160839910     
 Born           1   2.2116406754103958E-002
 Born           2   2.7900781184856810E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3679484328787592     
 Born           1   2.2116406753931232E-002
 Born           2   2.7900781177992675E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9041744771071869     
 Born           1   2.2116406754088994E-002
 Born           2   2.7900781195302227E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4559688842751970     
 Born           1   2.4277091972131220E-002
 Born           2   3.1825174913559041E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4348546312199240     
 Born           1   2.2116406753926770E-002
 Born           2   2.7900781180109027E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9041744770978948     
 Born           1   2.2116406753899927E-002
 Born           2   2.7900781199156308E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4348459183021696     
 Born           1   2.4277091972131966E-002
 Born           2   3.1825174917650955E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4482057160829314     
 Born           1   2.2116406754123710E-002
 Born           2   2.7900781196046674E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9041744771025577     
 Born           1   2.2116406753916785E-002
 Born           2   2.7900781175557638E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3679484328796598     
 Born           1   2.2116406754098702E-002
 Born           2   2.7900781191936379E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4559688842740823     
 Born           1   2.4277091972139949E-002
 Born           2   3.1825174916563907E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   37.985963677274810     
 Born           1   1.7490796003457057E-002
 Born           2   1.5789013183590135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7690708466318945     
 Born           1   2.5343158495171835E-002
 Born           2   3.3595615489623860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4864818803032298     
 Born           1   2.3092654800044351E-002
 Born           2   2.9455036459272553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4056966771161270     
 Born           1   2.3092654799875365E-002
 Born           2   2.9455036442600323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9810177939129030     
 Born           1   2.3092654800050749E-002
 Born           2   2.9455036469035028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4945360644615961     
 Born           1   2.5343158495181515E-002
 Born           2   3.3595615480776255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5085398439045603     
 Born           1   2.3092654799860873E-002
 Born           2   2.9455036436354325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9810177939033506     
 Born           1   2.3092654799852445E-002
 Born           2   2.9455036457281138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5085285355662625     
 Born           1   2.5343158495175995E-002
 Born           2   3.3595615484651526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4864818803021498     
 Born           1   2.3092654800058284E-002
 Born           2   2.9455036447638271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9810177939082427     
 Born           1   2.3092654799850464E-002
 Born           2   2.9455036451916530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4056966771170769     
 Born           1   2.3092654800065837E-002
 Born           2   2.9455036453173025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4945360644604517     
 Born           1   2.5343158495163397E-002
 Born           2   3.3595615477961978E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.90147854308668     
 Born           1   1.7490796003457057E-002
 Born           2   1.5789013183590135E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7690708466318945     
 Born           1   2.5343158495171835E-002
 Born           2   3.3595615489623860E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4864818803032298     
 Born           1   2.3092654800044351E-002
 Born           2   2.9455036459272553E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4056966771161270     
 Born           1   2.3092654799875365E-002
 Born           2   2.9455036442600323E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9810177939129030     
 Born           1   2.3092654800050749E-002
 Born           2   2.9455036469035028E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4945360644615961     
 Born           1   2.5343158495181515E-002
 Born           2   3.3595615480776255E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5085398439045603     
 Born           1   2.3092654799860873E-002
 Born           2   2.9455036436354325E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9810177939033506     
 Born           1   2.3092654799852445E-002
 Born           2   2.9455036457281138E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5085285355662625     
 Born           1   2.5343158495175995E-002
 Born           2   3.3595615484651526E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4864818803021498     
 Born           1   2.3092654800058284E-002
 Born           2   2.9455036447638271E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9810177939082427     
 Born           1   2.3092654799850464E-002
 Born           2   2.9455036451916530E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4056966771170769     
 Born           1   2.3092654800065837E-002
 Born           2   2.9455036453173025E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4945360644604517     
 Born           1   2.5343158495163397E-002
 Born           2   3.3595615477961978E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   44.857316154847908     
 Born           1   1.8276128706475329E-002
 Born           2   1.6673285985463434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4114043808417209     
 Born           1   2.6436686885190287E-002
 Born           2   3.5441878063859491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5213870316663720     
 Born           1   2.4094444376652133E-002
 Born           2   3.1076034714533804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4401947388095406     
 Born           1   2.4094444376439227E-002
 Born           2   3.1076034706330846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0511209690644208     
 Born           1   2.4094444376653135E-002
 Born           2   3.1076034709170229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5297341223900141     
 Born           1   2.6436686885191796E-002
 Born           2   3.5441878071388516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5763804383228832     
 Born           1   2.4094444376437030E-002
 Born           2   3.1076034719801638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0511209690546091     
 Born           1   2.4094444376412977E-002
 Born           2   3.1076034711599357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5763663680221551     
 Born           1   2.6436686885188816E-002
 Born           2   3.5441878060970438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5213870316652685     
 Born           1   2.4094444376657722E-002
 Born           2   3.1076034705313729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0511209690597560     
 Born           1   2.4094444376424384E-002
 Born           2   3.1076034710914649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4401947388105438     
 Born           1   2.4094444376640600E-002
 Born           2   3.1076034718623137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5297341223888461     
 Born           1   2.6436686885194353E-002
 Born           2   3.5441878055713663E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.48891793946791     
 Born           1   1.8276128706475329E-002
 Born           2   1.6673285985463434E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4114043808417209     
 Born           1   2.6436686885190287E-002
 Born           2   3.5441878063859491E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5213870316663720     
 Born           1   2.4094444376652133E-002
 Born           2   3.1076034714533804E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4401947388095406     
 Born           1   2.4094444376439227E-002
 Born           2   3.1076034706330846E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0511209690644208     
 Born           1   2.4094444376653135E-002
 Born           2   3.1076034709170229E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5297341223900141     
 Born           1   2.6436686885191796E-002
 Born           2   3.5441878071388516E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5763804383228832     
 Born           1   2.4094444376437030E-002
 Born           2   3.1076034719801638E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0511209690546091     
 Born           1   2.4094444376412977E-002
 Born           2   3.1076034711599357E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5763663680221551     
 Born           1   2.6436686885188816E-002
 Born           2   3.5441878060970438E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5213870316652685     
 Born           1   2.4094444376657722E-002
 Born           2   3.1076034705313729E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0511209690597560     
 Born           1   2.4094444376424384E-002
 Born           2   3.1076034710914649E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4401947388105438     
 Born           1   2.4094444376640600E-002
 Born           2   3.1076034718623137E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5297341223888461     
 Born           1   2.6436686885194353E-002
 Born           2   3.5441878055713663E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   51.865012194451140     
 Born           1   1.9025701072519663E-002
 Born           2   1.7541154355600218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0593849991080333     
 Born           1   2.7485153558831753E-002
 Born           2   3.7263240487520684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5468967678714884     
 Born           1   2.5055627198537413E-002
 Born           2   3.2675455803692866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4655987841075033     
 Born           1   2.5055627198322571E-002
 Born           2   3.2675455793525665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1024122755185397     
 Born           1   2.5055627198549070E-002
 Born           2   3.2675455804841937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5555157339348513     
 Born           1   2.7485153558827146E-002
 Born           2   3.7263240490746761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6273646508978157     
 Born           1   2.5055627198326595E-002
 Born           2   3.2675455787600948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1024122755084793     
 Born           1   2.5055627198305692E-002
 Born           2   3.2675455795766867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6273477381818555     
 Born           1   2.7485153558810545E-002
 Born           2   3.7263240500529077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5468967678703671     
 Born           1   2.5055627198534929E-002
 Born           2   3.2675455804854623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1024122755138794     
 Born           1   2.5055627198323743E-002
 Born           2   3.2675455787585782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4655987841085723     
 Born           1   2.5055627198543845E-002
 Born           2   3.2675455809850938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5555157339336652     
 Born           1   2.7485153558814757E-002
 Born           2   3.7263240481579758E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.51947491403257     
 Born           1   1.9025701072519663E-002
 Born           2   1.7541154355600218E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0593849991080333     
 Born           1   2.7485153558831753E-002
 Born           2   3.7263240487520684E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5468967678714884     
 Born           1   2.5055627198537413E-002
 Born           2   3.2675455803692866E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4655987841075033     
 Born           1   2.5055627198322571E-002
 Born           2   3.2675455793525665E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1024122755185397     
 Born           1   2.5055627198549070E-002
 Born           2   3.2675455804841937E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5555157339348513     
 Born           1   2.7485153558827146E-002
 Born           2   3.7263240490746761E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6273646508978157     
 Born           1   2.5055627198326595E-002
 Born           2   3.2675455787600948E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1024122755084793     
 Born           1   2.5055627198305692E-002
 Born           2   3.2675455795766867E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6273477381818555     
 Born           1   2.7485153558810545E-002
 Born           2   3.7263240500529077E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5468967678703671     
 Born           1   2.5055627198534929E-002
 Born           2   3.2675455804854623E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1024122755138794     
 Born           1   2.5055627198323743E-002
 Born           2   3.2675455787585782E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4655987841085723     
 Born           1   2.5055627198543845E-002
 Born           2   3.2675455809850938E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5555157339336652     
 Born           1   2.7485153558814757E-002
 Born           2   3.7263240481579758E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.269808333912337     
 Born           1   1.9669696681353512E-002
 Born           2   1.8324390287132486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6507435596102908     
 Born           1   2.8392897234487242E-002
 Born           2   3.8921418811594938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5559081734440690     
 Born           1   2.5888879506787987E-002
 Born           2   3.4132006078558119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4750136408429144     
 Born           1   2.5888879506551870E-002
 Born           2   3.4132006090329173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1206565917671538     
 Born           1   2.5888879506794485E-002
 Born           2   3.4132006083012821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5647486930053311     
 Born           1   2.8392897234482736E-002
 Born           2   3.8921418804197386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6484577441416439     
 Born           1   2.5888879506553292E-002
 Born           2   3.4132006090205263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1206565917568962     
 Born           1   2.5888879506560838E-002
 Born           2   3.4132006073250157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6484380411156918     
 Born           1   2.8392897234499032E-002
 Born           2   3.8921418807172579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5559081734429401     
 Born           1   2.5888879506778276E-002
 Born           2   3.4132006085631440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1206565917625406     
 Born           1   2.5888879506559884E-002
 Born           2   3.4132006076638641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4750136408440566     
 Born           1   2.5888879506792729E-002
 Born           2   3.4132006082460529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5647486930041321     
 Born           1   2.8392897234497051E-002
 Born           2   3.8921418801898938E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.42304579446841     
 Born           1   1.9669696681353512E-002
 Born           2   1.8324390287132486E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6507435596102908     
 Born           1   2.8392897234487242E-002
 Born           2   3.8921418811594938E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5559081734440690     
 Born           1   2.5888879506787987E-002
 Born           2   3.4132006078558119E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4750136408429144     
 Born           1   2.5888879506551870E-002
 Born           2   3.4132006090329173E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1206565917671538     
 Born           1   2.5888879506794485E-002
 Born           2   3.4132006083012821E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5647486930053311     
 Born           1   2.8392897234482736E-002
 Born           2   3.8921418804197386E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6484577441416439     
 Born           1   2.5888879506553292E-002
 Born           2   3.4132006090205263E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1206565917568962     
 Born           1   2.5888879506560838E-002
 Born           2   3.4132006073250157E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6484380411156918     
 Born           1   2.8392897234499032E-002
 Born           2   3.8921418807172579E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5559081734429401     
 Born           1   2.5888879506778276E-002
 Born           2   3.4132006085631440E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1206565917625406     
 Born           1   2.5888879506559884E-002
 Born           2   3.4132006076638641E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4750136408440566     
 Born           1   2.5888879506792729E-002
 Born           2   3.4132006082460529E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5647486930041321     
 Born           1   2.8392897234497051E-002
 Born           2   3.8921418801898938E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.067159129219505     
 Born           1   2.0135006648986757E-002
 Born           2   1.8948262291946848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1116825372638495     
 Born           1   2.9058220984068649E-002
 Born           2   4.0262472779102761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5419622299283264     
 Born           1   2.6501276210047282E-002
 Born           2   3.5310612855159727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4621608130124137     
 Born           1   2.6501276209803214E-002
 Born           2   3.5310612859979182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0929058989413658     
 Born           1   2.6501276210047737E-002
 Born           2   3.5310612848375942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5509439981287940     
 Born           1   2.9058220984071667E-002
 Born           2   4.0262472779828397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6277293755238063     
 Born           1   2.6501276209812227E-002
 Born           2   3.5310612847577108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0929058989309999     
 Born           1   2.6501276209797562E-002
 Born           2   3.5310612863074985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6277070993442999     
 Born           1   2.9058220984076663E-002
 Born           2   4.0262472769982391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5419622299272038     
 Born           1   2.6501276210036308E-002
 Born           2   3.5310612868712227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0929058989368396     
 Born           1   2.6501276209807030E-002
 Born           2   3.5310612858708110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4621608130136385     
 Born           1   2.6501276210049027E-002
 Born           2   3.5310612867114736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5509439981275919     
 Born           1   2.9058220984062438E-002
 Born           2   4.0262472778749237E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.20326465548283     
 Born           1   2.0135006648986757E-002
 Born           2   1.8948262291946848E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1116825372638495     
 Born           1   2.9058220984068649E-002
 Born           2   4.0262472779102761E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5419622299283264     
 Born           1   2.6501276210047282E-002
 Born           2   3.5310612855159727E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4621608130124137     
 Born           1   2.6501276209803214E-002
 Born           2   3.5310612859979182E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0929058989413658     
 Born           1   2.6501276210047737E-002
 Born           2   3.5310612848375942E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5509439981287940     
 Born           1   2.9058220984071667E-002
 Born           2   4.0262472779828397E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6277293755238063     
 Born           1   2.6501276209812227E-002
 Born           2   3.5310612847577108E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0929058989309999     
 Born           1   2.6501276209797562E-002
 Born           2   3.5310612863074985E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6277070993442999     
 Born           1   2.9058220984076663E-002
 Born           2   4.0262472769982391E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5419622299272038     
 Born           1   2.6501276210036308E-002
 Born           2   3.5310612868712227E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0929058989368396     
 Born           1   2.6501276209807030E-002
 Born           2   3.5310612858708110E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4621608130136385     
 Born           1   2.6501276210049027E-002
 Born           2   3.5310612867114736E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5509439981275919     
 Born           1   2.9058220984062438E-002
 Born           2   4.0262472778749237E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.314450093033955     
 Born           1   2.0367936611871744E-002
 Born           2   1.9353127893988656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3802667513217539     
 Born           1   2.9403861964307922E-002
 Born           2   4.1159486285234970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5017340925456599     
 Born           1   2.6822087013723610E-002
 Born           2   3.6099851806739708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4237936291123781     
 Born           1   2.6822087013471260E-002
 Born           2   3.6099851799692543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0124893547490279     
 Born           1   2.6822087013708508E-002
 Born           2   3.6099851817587869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5107556496336665     
 Born           1   2.9403861964310805E-002
 Born           2   4.1159486282689317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5589056900904401     
 Born           1   2.6822087013469539E-002
 Born           2   3.6099851804831214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0124893547386522     
 Born           1   2.6822087013454707E-002
 Born           2   3.6099851811180945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5588812186161238     
 Born           1   2.9403861964319353E-002
 Born           2   4.1159486282583499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5017340925445519     
 Born           1   2.6822087013699331E-002
 Born           2   3.6099851819973066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0124893547446314     
 Born           1   2.6822087013454319E-002
 Born           2   3.6099851813852365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4237936291136757     
 Born           1   2.6822087013700570E-002
 Born           2   3.6099851822145665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5107556496324799     
 Born           1   2.9403861964313698E-002
 Born           2   4.1159486275120970E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.08696024502922     
 Born           1   2.0367936611871744E-002
 Born           2   1.9353127893988656E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3802667513217539     
 Born           1   2.9403861964307922E-002
 Born           2   4.1159486285234970E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5017340925456599     
 Born           1   2.6822087013723610E-002
 Born           2   3.6099851806739708E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4237936291123781     
 Born           1   2.6822087013471260E-002
 Born           2   3.6099851799692543E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0124893547490279     
 Born           1   2.6822087013708508E-002
 Born           2   3.6099851817587869E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5107556496336665     
 Born           1   2.9403861964310805E-002
 Born           2   4.1159486282689317E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5589056900904401     
 Born           1   2.6822087013469539E-002
 Born           2   3.6099851804831214E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0124893547386522     
 Born           1   2.6822087013454707E-002
 Born           2   3.6099851811180945E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5588812186161238     
 Born           1   2.9403861964319353E-002
 Born           2   4.1159486282583499E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5017340925445519     
 Born           1   2.6822087013699331E-002
 Born           2   3.6099851819973066E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0124893547446314     
 Born           1   2.6822087013454319E-002
 Born           2   3.6099851813852365E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4237936291136757     
 Born           1   2.6822087013700570E-002
 Born           2   3.6099851822145665E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5107556496324799     
 Born           1   2.9403861964313698E-002
 Born           2   4.1159486275120970E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.443484579903696     
 Born           1   2.0356414303045280E-002
 Born           2   1.9517115524296275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4330922280389835     
 Born           1   2.9408188428412887E-002
 Born           2   4.1559514720969555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4370671892874731     
 Born           1   2.6831278989051306E-002
 Born           2   3.6453139728511867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3616738780384305     
 Born           1   2.6831278988810423E-002
 Born           2   3.6453139717144888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8830907301130564     
 Born           1   2.6831278989049672E-002
 Born           2   3.6453139744918821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4460239874893550     
 Born           1   2.9408188428407409E-002
 Born           2   4.1559514721033272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4451214907110952     
 Born           1   2.6831278988797502E-002
 Born           2   3.6453139735203421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8830907301027739     
 Born           1   2.6831278988793512E-002
 Born           2   3.6453139729244903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4450953106393136     
 Born           1   2.9408188428422639E-002
 Born           2   4.1559514718925684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4370671892863989     
 Born           1   2.6831278989052014E-002
 Born           2   3.6453139726814610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8830907301088278     
 Born           1   2.6831278988783611E-002
 Born           2   3.6453139740598133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3616738780397917     
 Born           1   2.6831278989051459E-002
 Born           2   3.6453139733428304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4460239874881893     
 Born           1   2.9408188428406742E-002
 Born           2   4.1559514727764561E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.83616585122866     
 Born           1   2.0356414303045280E-002
 Born           2   1.9517115524296275E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4330922280389835     
 Born           1   2.9408188428412887E-002
 Born           2   4.1559514720969555E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4370671892874731     
 Born           1   2.6831278989051306E-002
 Born           2   3.6453139728511867E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3616738780384305     
 Born           1   2.6831278988810423E-002
 Born           2   3.6453139717144888E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8830907301130564     
 Born           1   2.6831278989049672E-002
 Born           2   3.6453139744918821E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4460239874893550     
 Born           1   2.9408188428407409E-002
 Born           2   4.1559514721033272E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4451214907110952     
 Born           1   2.6831278988797502E-002
 Born           2   3.6453139735203421E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8830907301027739     
 Born           1   2.6831278988793512E-002
 Born           2   3.6453139729244903E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4450953106393136     
 Born           1   2.9408188428422639E-002
 Born           2   4.1559514718925684E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4370671892863989     
 Born           1   2.6831278989052014E-002
 Born           2   3.6453139726814610E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8830907301088278     
 Born           1   2.6831278988783611E-002
 Born           2   3.6453139740598133E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3616738780397917     
 Born           1   2.6831278989051459E-002
 Born           2   3.6453139733428304E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4460239874881893     
 Born           1   2.9408188428406742E-002
 Born           2   4.1559514727764561E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.495053295052131     
 Born           1   2.0137273213467567E-002
 Born           2   1.9465678815518208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3828906010131004     
 Born           1   2.9117500951793322E-002
 Born           2   4.1506352355229431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3550970714516888     
 Born           1   2.6570811519920575E-002
 Born           2   3.6408739983876862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2826985744847796     
 Born           1   2.6570811519676843E-002
 Born           2   3.6408739981594718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7189991008986540     
 Born           1   2.6570811519918396E-002
 Born           2   3.6408739983199425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3639025330862298     
 Born           1   2.9117500951786394E-002
 Born           2   4.1506352363535016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2992050046626451     
 Born           1   2.6570811519670071E-002
 Born           2   3.6408739977098315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7189991008885563     
 Born           1   2.6570811519663166E-002
 Born           2   3.6408739983701364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2991776278385752     
 Born           1   2.9117500951790637E-002
 Born           2   4.1506352363575816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3550970714506509     
 Born           1   2.6570811519916061E-002
 Born           2   3.6408739975666958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7189991008946208     
 Born           1   2.6570811519661650E-002
 Born           2   3.6408739976437060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2826985744861856     
 Born           1   2.6570811519918806E-002
 Born           2   3.6408739981456476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3639025330850978     
 Born           1   2.9117500951797753E-002
 Born           2   4.1506352351972569E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.40363502995535     
 Born           1   2.0137273213467567E-002
 Born           2   1.9465678815518208E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3828906010131004     
 Born           1   2.9117500951793322E-002
 Born           2   4.1506352355229431E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3550970714516888     
 Born           1   2.6570811519920575E-002
 Born           2   3.6408739983876862E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2826985744847796     
 Born           1   2.6570811519676843E-002
 Born           2   3.6408739981594718E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7189991008986540     
 Born           1   2.6570811519918396E-002
 Born           2   3.6408739983199425E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3639025330862298     
 Born           1   2.9117500951786394E-002
 Born           2   4.1506352363535016E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2992050046626451     
 Born           1   2.6570811519670071E-002
 Born           2   3.6408739977098315E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7189991008885563     
 Born           1   2.6570811519663166E-002
 Born           2   3.6408739983701364E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2991776278385752     
 Born           1   2.9117500951790637E-002
 Born           2   4.1506352363575816E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3550970714506509     
 Born           1   2.6570811519916061E-002
 Born           2   3.6408739975666958E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7189991008946208     
 Born           1   2.6570811519661650E-002
 Born           2   3.6408739976437060E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2826985744861856     
 Born           1   2.6570811519918806E-002
 Born           2   3.6408739981456476E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3639025330850978     
 Born           1   2.9117500951797753E-002
 Born           2   4.1506352351972569E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.072473070278861     
 Born           1   1.9783229511455742E-002
 Born           2   1.9261434261579208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2224364423662752     
 Born           1   2.8630440257837925E-002
 Born           2   4.1123514883926577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2662043363271662     
 Born           1   2.6130475913250472E-002
 Born           2   3.6074873813145153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1969203597425002     
 Born           1   2.6130475913009953E-002
 Born           2   3.6074873813147627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5410090900153293     
 Born           1   2.6130475913261189E-002
 Born           2   3.6074873808075288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2748053092101652     
 Born           1   2.8630440257820064E-002
 Born           2   4.1123514873427834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1399873350881364     
 Born           1   2.6130475912993011E-002
 Born           2   3.6074873814010170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5410090900054776     
 Born           1   2.6130475912991190E-002
 Born           2   3.6074873815137578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1399592172285367     
 Born           1   2.8630440257832322E-002
 Born           2   4.1123514868285206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2662043363261728     
 Born           1   2.6130475913247918E-002
 Born           2   3.6074873820062851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5410090900114923     
 Born           1   2.6130475913002885E-002
 Born           2   3.6074873815351830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1969203597439280     
 Born           1   2.6130475913252141E-002
 Born           2   3.6074873819246860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2748053092090679     
 Born           1   2.8630440257839639E-002
 Born           2   4.1123514866041937E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   670.08087225592612     
 Born           1   1.9783229511455742E-002
 Born           2   1.9261434261579208E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2224364423662752     
 Born           1   2.8630440257837925E-002
 Born           2   4.1123514883926577E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2662043363271662     
 Born           1   2.6130475913250472E-002
 Born           2   3.6074873813145153E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1969203597425002     
 Born           1   2.6130475913009953E-002
 Born           2   3.6074873813147627E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5410090900153293     
 Born           1   2.6130475913261189E-002
 Born           2   3.6074873808075288E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2748053092101652     
 Born           1   2.8630440257820064E-002
 Born           2   4.1123514873427834E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1399873350881364     
 Born           1   2.6130475912993011E-002
 Born           2   3.6074873814010170E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5410090900054776     
 Born           1   2.6130475912991190E-002
 Born           2   3.6074873815137578E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1399592172285367     
 Born           1   2.8630440257832322E-002
 Born           2   4.1123514868285206E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2662043363261728     
 Born           1   2.6130475913247918E-002
 Born           2   3.6074873820062851E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5410090900114923     
 Born           1   2.6130475913002885E-002
 Born           2   3.6074873815351830E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1969203597439280     
 Born           1   2.6130475913252141E-002
 Born           2   3.6074873819246860E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2748053092090679     
 Born           1   2.8630440257839639E-002
 Born           2   4.1123514866041937E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.050242706161903     
 Born           1   1.9378984391379597E-002
 Born           2   1.8982102305256384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9888916415684577     
 Born           1   2.8065657821834691E-002
 Born           2   4.0570569180037147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1811078728716553     
 Born           1   2.5618424158843130E-002
 Born           2   3.5591434863822257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1147301460809382     
 Born           1   2.5618424158597160E-002
 Born           2   3.5591434867797519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3705970101394209     
 Born           1   2.5618424158840251E-002
 Born           2   3.5591434874619901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1894897373480608     
 Born           1   2.8065657821829900E-002
 Born           2   4.0570569182055505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9870064969725014     
 Born           1   2.5618424158589566E-002
 Born           2   3.5591434868283322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3705970101298250     
 Born           1   2.5618424158589982E-002
 Born           2   3.5591434856021945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9869779868869961     
 Born           1   2.8065657821847695E-002
 Born           2   4.0570569179935300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1811078728706947     
 Born           1   2.5618424158840372E-002
 Born           2   3.5591434872482756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3705970101357590     
 Born           1   2.5618424158575345E-002
 Born           2   3.5591434877711260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1147301460823846     
 Born           1   2.5618424158845847E-002
 Born           2   3.5591434867386972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1894897373470030     
 Born           1   2.8065657821837193E-002
 Born           2   4.0570569180476838E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.66411315549999     
 Born           1   1.9378984391379597E-002
 Born           2   1.8982102305256384E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9888916415684577     
 Born           1   2.8065657821834691E-002
 Born           2   4.0570569180037147E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1811078728716553     
 Born           1   2.5618424158843130E-002
 Born           2   3.5591434863822257E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1147301460809382     
 Born           1   2.5618424158597160E-002
 Born           2   3.5591434867797519E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3705970101394209     
 Born           1   2.5618424158840251E-002
 Born           2   3.5591434874619901E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1894897373480608     
 Born           1   2.8065657821829900E-002
 Born           2   4.0570569182055505E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9870064969725014     
 Born           1   2.5618424158589566E-002
 Born           2   3.5591434868283322E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3705970101298250     
 Born           1   2.5618424158589982E-002
 Born           2   3.5591434856021945E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9869779868869961     
 Born           1   2.8065657821847695E-002
 Born           2   4.0570569179935300E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1811078728706947     
 Born           1   2.5618424158840372E-002
 Born           2   3.5591434872482756E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3705970101357590     
 Born           1   2.5618424158575345E-002
 Born           2   3.5591434877711260E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1147301460823846     
 Born           1   2.5618424158845847E-002
 Born           2   3.5591434867386972E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1894897373470030     
 Born           1   2.8065657821837193E-002
 Born           2   4.0570569180476838E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.247574472439780     
 Born           1   1.9000648832584413E-002
 Born           2   1.8700136690064829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7502206003078467     
 Born           1   2.7532218688232385E-002
 Born           2   4.0000096684327892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1086952224897897     
 Born           1   2.5134148110870634E-002
 Born           2   3.5092235682181252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0447506378136868     
 Born           1   2.5134148110632300E-002
 Born           2   3.5092235671753741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2255725499786534     
 Born           1   2.5134148110875169E-002
 Born           2   3.5092235676440442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1168779631500931     
 Born           1   2.7532218688228183E-002
 Born           2   4.0000096689782601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8565239564390064     
 Born           1   2.5134148110641533E-002
 Born           2   3.5092235678639401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2255725499692955     
 Born           1   2.5134148110625094E-002
 Born           2   3.5092235661296123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8564952824690395     
 Born           1   2.7532218688224381E-002
 Born           2   4.0000096684865168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1086952224888678     
 Born           1   2.5134148110874881E-002
 Born           2   3.5092235669879203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2255725499751389     
 Born           1   2.5134148110616063E-002
 Born           2   3.5092235682490433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0447506378151261     
 Born           1   2.5134148110875873E-002
 Born           2   3.5092235678255065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1168779631490673     
 Born           1   2.7532218688214118E-002
 Born           2   4.0000096697272046E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   610.04669868558074     
 Born           1   1.9000648832584413E-002
 Born           2   1.8700136690064829E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7502206003078467     
 Born           1   2.7532218688232385E-002
 Born           2   4.0000096684327892E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1086952224897897     
 Born           1   2.5134148110870634E-002
 Born           2   3.5092235682181252E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0447506378136868     
 Born           1   2.5134148110632300E-002
 Born           2   3.5092235671753741E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2255725499786534     
 Born           1   2.5134148110875169E-002
 Born           2   3.5092235676440442E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1168779631500931     
 Born           1   2.7532218688228183E-002
 Born           2   4.0000096689782601E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8565239564390064     
 Born           1   2.5134148110641533E-002
 Born           2   3.5092235678639401E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2255725499692955     
 Born           1   2.5134148110625094E-002
 Born           2   3.5092235661296123E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8564952824690395     
 Born           1   2.7532218688224381E-002
 Born           2   4.0000096684865168E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1086952224888678     
 Born           1   2.5134148110874881E-002
 Born           2   3.5092235669879203E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2255725499751389     
 Born           1   2.5134148110616063E-002
 Born           2   3.5092235682490433E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0447506378151261     
 Born           1   2.5134148110875873E-002
 Born           2   3.5092235678255065E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1168779631490673     
 Born           1   2.7532218688214118E-002
 Born           2   4.0000096697272046E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.237924663768062     
 Born           1   1.8705480907648023E-002
 Born           2   1.8471560352934457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5568502955704293     
 Born           1   2.7113644649768200E-002
 Born           2   3.9532340118876179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0552051268947822     
 Born           1   2.4753883324508001E-002
 Born           2   3.4682751836777525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9930394695391034     
 Born           1   2.4753883324275760E-002
 Born           2   3.4682751843603404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1184392827564000     
 Born           1   2.4753883324509771E-002
 Born           2   3.4682751835402397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0632348169258901     
 Born           1   2.7113644649750152E-002
 Born           2   3.9532340118112921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7599963031266195     
 Born           1   2.4753883324269064E-002
 Born           2   3.4682751846677633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1184392827472314     
 Born           1   2.4753883324264196E-002
 Born           2   3.4682751844424335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7599675872478531     
 Born           1   2.7113644649766875E-002
 Born           2   3.9532340118071741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0552051268938878     
 Born           1   2.4753883324507817E-002
 Born           2   3.4682751840448654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1184392827529992     
 Born           1   2.4753883324265948E-002
 Born           2   3.4682751836352972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9930394695405431     
 Born           1   2.4753883324510253E-002
 Born           2   3.4682751836660296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0632348169248820     
 Born           1   2.7113644649760224E-002
 Born           2   3.9532340117667612E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.25918160673166     
 Born           1   1.8705480907648023E-002
 Born           2   1.8471560352934457E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5568502955704293     
 Born           1   2.7113644649768200E-002
 Born           2   3.9532340118876179E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0552051268947822     
 Born           1   2.4753883324508001E-002
 Born           2   3.4682751836777525E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9930394695391034     
 Born           1   2.4753883324275760E-002
 Born           2   3.4682751843603404E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1184392827564000     
 Born           1   2.4753883324509771E-002
 Born           2   3.4682751835402397E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0632348169258901     
 Born           1   2.7113644649750152E-002
 Born           2   3.9532340118112921E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7599963031266195     
 Born           1   2.4753883324269064E-002
 Born           2   3.4682751846677633E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1184392827472314     
 Born           1   2.4753883324264196E-002
 Born           2   3.4682751844424335E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7599675872478531     
 Born           1   2.7113644649766875E-002
 Born           2   3.9532340118071741E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0552051268938878     
 Born           1   2.4753883324507817E-002
 Born           2   3.4682751840448654E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1184392827529992     
 Born           1   2.4753883324265948E-002
 Born           2   3.4682751836352972E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9930394695405431     
 Born           1   2.4753883324510253E-002
 Born           2   3.4682751836660296E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0632348169248820     
 Born           1   2.7113644649760224E-002
 Born           2   3.9532340117667612E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.322037931627673     
 Born           1   1.8530326845606702E-002
 Born           2   1.8333237543688084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4402268294634624     
 Born           1   2.6864429271830970E-002
 Born           2   3.9247563740933633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0243989463474907     
 Born           1   2.4527393477124911E-002
 Born           2   3.4433402529560804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9632517319065979     
 Born           1   2.4527393476878510E-002
 Born           2   3.4433402529874898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0567367589130932     
 Born           1   2.4527393477135576E-002
 Born           2   3.4433402522908377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0323384880277766     
 Born           1   2.6864429271822199E-002
 Born           2   3.9247563753366315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7043561807803944     
 Born           1   2.4527393476879916E-002
 Born           2   3.4433402521211235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0567367589040257     
 Born           1   2.4527393476877431E-002
 Born           2   3.4433402527545388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7043274672101769     
 Born           1   2.6864429271830900E-002
 Born           2   3.9247563750479742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0243989463466066     
 Born           1   2.4527393477122905E-002
 Born           2   3.4433402520379787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0567367589097580     
 Born           1   2.4527393476872675E-002
 Born           2   3.4433402525591527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9632517319080294     
 Born           1   2.4527393477122329E-002
 Born           2   3.4433402521891788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0323384880267832     
 Born           1   2.6864429271819895E-002
 Born           2   3.9247563754824120E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.73771248874675     
 Born           1   1.8530326845606702E-002
 Born           2   1.8333237543688084E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.4402268294634624     
 Born           1   2.6864429271830970E-002
 Born           2   3.9247563740933633E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0243989463474907     
 Born           1   2.4527393477124911E-002
 Born           2   3.4433402529560804E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9632517319065979     
 Born           1   2.4527393476878510E-002
 Born           2   3.4433402529874898E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0567367589130932     
 Born           1   2.4527393477135576E-002
 Born           2   3.4433402522908377E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0323384880277766     
 Born           1   2.6864429271822199E-002
 Born           2   3.9247563753366315E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7043561807803944     
 Born           1   2.4527393476879916E-002
 Born           2   3.4433402521211235E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0567367589040257     
 Born           1   2.4527393476877431E-002
 Born           2   3.4433402527545388E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7043274672101769     
 Born           1   2.6864429271830900E-002
 Born           2   3.9247563750479742E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0243989463466066     
 Born           1   2.4527393477122905E-002
 Born           2   3.4433402520379787E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0567367589097580     
 Born           1   2.4527393476872675E-002
 Born           2   3.4433402525591527E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9632517319080294     
 Born           1   2.4527393477122329E-002
 Born           2   3.4433402521891788E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0323384880267832     
 Born           1   2.6864429271819895E-002
 Born           2   3.9247563754824120E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.149854752567840     
 Born           1   1.7814173050729399E-002
 Born           2   1.7752201535291241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9556652794487297     
 Born           1   2.5840126839965696E-002
 Born           2   3.8040843469289749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9038217157496220     
 Born           1   2.3596013432170101E-002
 Born           2   3.3376517729563424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8466244641432705     
 Born           1   2.3596013431934400E-002
 Born           2   3.3376517729907123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8152171799258263     
 Born           1   2.3596013432168470E-002
 Born           2   3.3376517729812432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9113961951424967     
 Born           1   2.5840126839951301E-002
 Born           2   3.8040843471704030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4862884135774377     
 Born           1   2.3596013431929144E-002
 Born           2   3.3376517725414880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8152171799171897     
 Born           1   2.3596013431925682E-002
 Born           2   3.3376517727890615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4862598695085221     
 Born           1   2.5840126839958136E-002
 Born           2   3.8040843477623598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9038217157487871     
 Born           1   2.3596013432165264E-002
 Born           2   3.3376517731956868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8152171799227323     
 Born           1   2.3596013431923083E-002
 Born           2   3.3376517725294371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8466244641446865     
 Born           1   2.3596013432166787E-002
 Born           2   3.3376517729151909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9113961951415614     
 Born           1   2.5840126839955811E-002
 Born           2   3.8040843473596966E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.41580231293369     
 Born           1   1.7814173050729399E-002
 Born           2   1.7752201535291241E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.9556652794487297     
 Born           1   2.5840126839965696E-002
 Born           2   3.8040843469289749E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9038217157496220     
 Born           1   2.3596013432170101E-002
 Born           2   3.3376517729563424E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8466244641432705     
 Born           1   2.3596013431934400E-002
 Born           2   3.3376517729907123E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8152171799258263     
 Born           1   2.3596013432168470E-002
 Born           2   3.3376517729812432E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9113961951424967     
 Born           1   2.5840126839951301E-002
 Born           2   3.8040843471704030E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4862884135774377     
 Born           1   2.3596013431929144E-002
 Born           2   3.3376517725414880E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8152171799171897     
 Born           1   2.3596013431925682E-002
 Born           2   3.3376517727890615E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4862598695085221     
 Born           1   2.5840126839958136E-002
 Born           2   3.8040843477623598E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9038217157487871     
 Born           1   2.3596013432165264E-002
 Born           2   3.3376517731956868E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8152171799227323     
 Born           1   2.3596013431923083E-002
 Born           2   3.3376517725294371E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8466244641446865     
 Born           1   2.3596013432166787E-002
 Born           2   3.3376517729151909E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9113961951415614     
 Born           1   2.5840126839955811E-002
 Born           2   3.8040843473596966E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.73020300231262     
 Born           1   1.5152174046687707E-002
 Born           2   1.5468019091117344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1726330828270841     
 Born           1   2.1982009164665816E-002
 Born           2   3.3202279753354452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4994688858839338     
 Born           1   2.0083993282837810E-002
 Born           2   2.9136505666095375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4552070191015509     
 Born           1   2.0083993282637699E-002
 Born           2   2.9136505663157326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0051745236817036     
 Born           1   2.0083993282842397E-002
 Born           2   2.9136505665670554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5057065651363413     
 Born           1   2.1982009164662034E-002
 Born           2   3.3202279754578557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7523815402797669     
 Born           1   2.0083993282643493E-002
 Born           2   2.9136505655885053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0051745236746252     
 Born           1   2.0083993282631118E-002
 Born           2   2.9136505666300384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7523550406092463     
 Born           1   2.1982009164665212E-002
 Born           2   3.3202279752971770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4994688858832750     
 Born           1   2.0083993282839427E-002
 Born           2   2.9136505661029250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0051745236793472     
 Born           1   2.0083993282627690E-002
 Born           2   2.9136505658341554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4552070191027986     
 Born           1   2.0083993282849478E-002
 Born           2   2.9136505660193873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5057065651355994     
 Born           1   2.1982009164657718E-002
 Born           2   3.3202279759784747E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.49494476643866     
 Born           1   1.5152174046687707E-002
 Born           2   1.5468019091117344E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1726330828270841     
 Born           1   2.1982009164665816E-002
 Born           2   3.3202279753354452E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4994688858839338     
 Born           1   2.0083993282837810E-002
 Born           2   2.9136505666095375E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4552070191015509     
 Born           1   2.0083993282637699E-002
 Born           2   2.9136505663157326E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0051745236817036     
 Born           1   2.0083993282842397E-002
 Born           2   2.9136505665670554E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5057065651363413     
 Born           1   2.1982009164662034E-002
 Born           2   3.3202279754578557E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7523815402797669     
 Born           1   2.0083993282643493E-002
 Born           2   2.9136505655885053E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0051745236746252     
 Born           1   2.0083993282631118E-002
 Born           2   2.9136505666300384E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7523550406092463     
 Born           1   2.1982009164665212E-002
 Born           2   3.3202279752971770E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4994688858832750     
 Born           1   2.0083993282839427E-002
 Born           2   2.9136505661029250E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0051745236793472     
 Born           1   2.0083993282627690E-002
 Born           2   2.9136505658341554E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4552070191027986     
 Born           1   2.0083993282849478E-002
 Born           2   2.9136505660193873E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5057065651355994     
 Born           1   2.1982009164657718E-002
 Born           2   3.3202279759784747E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.052974460369242     
 Born           1   1.2523429952964706E-002
 Born           2   1.3109360645858637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6114740377560874     
 Born           1   1.8127299463297705E-002
 Born           2   2.8124587338372471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1398660803946048     
 Born           1   1.6571824779450677E-002
 Born           2   2.4685208337390984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1068059642885684     
 Born           1   1.6571824779272479E-002
 Born           2   2.4685208338546805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2846469298441212     
 Born           1   1.6571824779453456E-002
 Born           2   2.4685208333465501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1447820133098123     
 Born           1   1.8127299463288993E-002
 Born           2   2.8124587339691572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0967130177716178     
 Born           1   1.6571824779268114E-002
 Born           2   2.4685208336701062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2846469298386047     
 Born           1   1.6571824779269748E-002
 Born           2   2.4685208336734483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0966901171329799     
 Born           1   1.8127299463291412E-002
 Born           2   2.8124587341788019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1398660803941008     
 Born           1   1.6571824779447155E-002
 Born           2   2.4685208330958247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2846469298423915     
 Born           1   1.6571824779263934E-002
 Born           2   2.4685208337370533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1068059642895887     
 Born           1   1.6571824779451249E-002
 Born           2   2.4685208339248554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1447820133092315     
 Born           1   1.8127299463290163E-002
 Born           2   2.8124587342155635E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.67477434841192     
 Born           1   1.2523429952964706E-002
 Born           2   1.3109360645858637E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6114740377560874     
 Born           1   1.8127299463297705E-002
 Born           2   2.8124587338372471E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1398660803946048     
 Born           1   1.6571824779450677E-002
 Born           2   2.4685208337390984E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1068059642885684     
 Born           1   1.6571824779272479E-002
 Born           2   2.4685208338546805E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2846469298441212     
 Born           1   1.6571824779453456E-002
 Born           2   2.4685208333465501E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1447820133098123     
 Born           1   1.8127299463288993E-002
 Born           2   2.8124587339691572E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0967130177716178     
 Born           1   1.6571824779268114E-002
 Born           2   2.4685208336701062E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2846469298386047     
 Born           1   1.6571824779269748E-002
 Born           2   2.4685208336734483E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0966901171329799     
 Born           1   1.8127299463291412E-002
 Born           2   2.8124587341788019E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1398660803941008     
 Born           1   1.6571824779447155E-002
 Born           2   2.4685208330958247E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2846469298423915     
 Born           1   1.6571824779263934E-002
 Born           2   2.4685208337370533E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1068059642895887     
 Born           1   1.6571824779451249E-002
 Born           2   2.4685208339248554E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1447820133092315     
 Born           1   1.8127299463290163E-002
 Born           2   2.8124587342155635E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.618105783105062     
 Born           1   1.2426028410771081E-002
 Born           2   1.3110614613844275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7760162942854087     
 Born           1   1.7981604845809688E-002
 Born           2   2.8137896570678266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0802968860753113     
 Born           1   1.6442018543893620E-002
 Born           2   2.4698354651339532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0491387254301796     
 Born           1   1.6442018543720151E-002
 Born           2   2.4698354647486775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1654444733429146     
 Born           1   1.6442018543892403E-002
 Born           2   2.4698354654627043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0851487875455703     
 Born           1   1.7981604845801351E-002
 Born           2   2.8137896568609910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0022597255448571     
 Born           1   1.6442018543721692E-002
 Born           2   2.4698354646774834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1654444733375193     
 Born           1   1.6442018543707439E-002
 Born           2   2.4698354652944856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0022596143613662     
 Born           1   1.7981604845806728E-002
 Born           2   2.8137896570722976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0802968860748283     
 Born           1   1.6442018543894883E-002
 Born           2   2.4698354645961042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1654444733413341     
 Born           1   1.6442018543713157E-002
 Born           2   2.4698354656306713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0491387254312081     
 Born           1   1.6442018543900889E-002
 Born           2   2.4698354648296220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0851487875450188     
 Born           1   1.7981604845798374E-002
 Born           2   2.8137896573411611E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.07178758180794     
 Born           1   1.2426028410771081E-002
 Born           2   1.3110614613844275E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7760162942854087     
 Born           1   1.7981604845809688E-002
 Born           2   2.8137896570678266E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0802968860753113     
 Born           1   1.6442018543893620E-002
 Born           2   2.4698354651339532E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0491387254301796     
 Born           1   1.6442018543720151E-002
 Born           2   2.4698354647486775E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1654444733429146     
 Born           1   1.6442018543892403E-002
 Born           2   2.4698354654627043E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0851487875455703     
 Born           1   1.7981604845801351E-002
 Born           2   2.8137896568609910E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0022597255448571     
 Born           1   1.6442018543721692E-002
 Born           2   2.4698354646774834E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1654444733375193     
 Born           1   1.6442018543707439E-002
 Born           2   2.4698354652944856E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0022596143613662     
 Born           1   1.7981604845806728E-002
 Born           2   2.8137896570722976E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0802968860748283     
 Born           1   1.6442018543894883E-002
 Born           2   2.4698354645961042E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1654444733413341     
 Born           1   1.6442018543713157E-002
 Born           2   2.4698354656306713E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0491387254312081     
 Born           1   1.6442018543900889E-002
 Born           2   2.4698354648296220E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0851487875450188     
 Born           1   1.7981604845798374E-002
 Born           2   2.8137896573411611E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.355736785094791     
 Born           1   1.3395367775263404E-002
 Born           2   1.4185781681615893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8425164535726193     
 Born           1   1.9411141883028091E-002
 Born           2   3.0499245450334364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1067893237931434     
 Born           1   1.7751315981832914E-002
 Born           2   2.6771838966486061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0749740976630255     
 Born           1   1.7751315981632907E-002
 Born           2   2.6771838970077301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2189058333856226     
 Born           1   1.7751315981841098E-002
 Born           2   2.6771838964057353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1121176127580648     
 Born           1   1.9411141883024507E-002
 Born           2   3.0499245442207859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0470116291425620     
 Born           1   1.7751315981637063E-002
 Born           2   2.6771838971971771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2189058333797931     
 Born           1   1.7751315981631231E-002
 Born           2   2.6771838970023772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0469810187323882     
 Born           1   1.9411141883029805E-002
 Born           2   3.0499245454210167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1067893237926496     
 Born           1   1.7751315981829267E-002
 Born           2   2.6771838968687642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2189058333841283     
 Born           1   1.7751315981635558E-002
 Born           2   2.6771838973089994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0749740976642177     
 Born           1   1.7751315981841556E-002
 Born           2   2.6771838963586996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1121176127574799     
 Born           1   1.9411141883024809E-002
 Born           2   3.0499245448559102E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.98295538300101     
 Born           1   1.3395367775263404E-002
 Born           2   1.4185781681615893E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8425164535726193     
 Born           1   1.9411141883028091E-002
 Born           2   3.0499245450334364E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1067893237931434     
 Born           1   1.7751315981832914E-002
 Born           2   2.6771838966486061E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0749740976630255     
 Born           1   1.7751315981632907E-002
 Born           2   2.6771838970077301E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2189058333856226     
 Born           1   1.7751315981841098E-002
 Born           2   2.6771838964057353E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1121176127580648     
 Born           1   1.9411141883024507E-002
 Born           2   3.0499245442207859E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0470116291425620     
 Born           1   1.7751315981637063E-002
 Born           2   2.6771838971971771E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2189058333797931     
 Born           1   1.7751315981631231E-002
 Born           2   2.6771838970023772E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0469810187323882     
 Born           1   1.9411141883029805E-002
 Born           2   3.0499245454210167E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1067893237926496     
 Born           1   1.7751315981829267E-002
 Born           2   2.6771838968687642E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2189058333841283     
 Born           1   1.7751315981635558E-002
 Born           2   2.6771838973089994E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0749740976642177     
 Born           1   1.7751315981841556E-002
 Born           2   2.6771838963586996E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1121176127574799     
 Born           1   1.9411141883024809E-002
 Born           2   3.0499245448559102E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.848188165043240     
 Born           1   1.4429441861643388E-002
 Born           2   1.5329396035179753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0970631043720536     
 Born           1   2.0948555373252964E-002
 Born           2   3.3029628742880702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1371910948242594     
 Born           1   1.9159251906220018E-002
 Born           2   2.8993724342715089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1046132425609656     
 Born           1   1.9159251906013763E-002
 Born           2   2.8993724330484388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2802375264221855     
 Born           1   1.9159251906224743E-002
 Born           2   2.8993724343174947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1430473678232211     
 Born           1   2.0948555373242857E-002
 Born           2   3.3029628749371651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1107070942922812     
 Born           1   1.9159251906014807E-002
 Born           2   2.8993724338948842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2802375264158705     
 Born           1   1.9159251906004756E-002
 Born           2   2.8993724334025371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1106699864103464     
 Born           1   2.0948555373257394E-002
 Born           2   3.3029628745320739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1371910948237318     
 Born           1   1.9159251906219799E-002
 Born           2   2.8993724344186758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2802375264207688     
 Born           1   1.9159251906004909E-002
 Born           2   2.8993724342591375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1046132425623205     
 Born           1   1.9159251906228546E-002
 Born           2   2.8993724342313995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1430473678226041     
 Born           1   2.0948555373251677E-002
 Born           2   3.3029628746780191E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.86424036279084     
 Born           1   1.4429441861643388E-002
 Born           2   1.5329396035179753E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0970631043720536     
 Born           1   2.0948555373252964E-002
 Born           2   3.3029628742880702E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1371910948242594     
 Born           1   1.9159251906220018E-002
 Born           2   2.8993724342715089E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1046132425609656     
 Born           1   1.9159251906013763E-002
 Born           2   2.8993724330484388E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2802375264221855     
 Born           1   1.9159251906224743E-002
 Born           2   2.8993724343174947E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1430473678232211     
 Born           1   2.0948555373242857E-002
 Born           2   3.3029628749371651E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1107070942922812     
 Born           1   1.9159251906014807E-002
 Born           2   2.8993724338948842E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2802375264158705     
 Born           1   1.9159251906004756E-002
 Born           2   2.8993724334025371E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1106699864103464     
 Born           1   2.0948555373257394E-002
 Born           2   3.3029628745320739E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1371910948237318     
 Born           1   1.9159251906219799E-002
 Born           2   2.8993724344186758E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2802375264207688     
 Born           1   1.9159251906004909E-002
 Born           2   2.8993724342591375E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1046132425623205     
 Born           1   1.9159251906228546E-002
 Born           2   2.8993724342313995E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1430473678226041     
 Born           1   2.0948555373251677E-002
 Born           2   3.3029628746780191E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.112406226542561     
 Born           1   1.5478805897353447E-002
 Born           2   1.6487269313478958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5018594786451605     
 Born           1   2.2522984882779196E-002
 Born           2   3.5613363178941462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1702523924709498     
 Born           1   2.0600945893708873E-002
 Born           2   3.1262442470331818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1368371675028857     
 Born           1   2.0600945893479116E-002
 Born           2   3.1262442465330847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3469145958231152     
 Born           1   2.0600945893715687E-002
 Born           2   3.1262442473569157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1766629053739031     
 Born           1   2.2522984882766963E-002
 Born           2   3.5613363182067298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1795576659697247     
 Born           1   2.0600945893480656E-002
 Born           2   3.1262442464217778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3469145958162860     
 Born           1   2.0600945893467788E-002
 Born           2   3.1262442471164288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1795138399606282     
 Born           1   2.2522984882785275E-002
 Born           2   3.5613363174485100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1702523924704014     
 Born           1   2.0600945893707558E-002
 Born           2   3.1262442469235750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3469145958217790     
 Born           1   2.0600945893473704E-002
 Born           2   3.1262442469145287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1368371675044189     
 Born           1   2.0600945893708866E-002
 Born           2   3.1262442472903565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1766629053732520     
 Born           1   2.2522984882780442E-002
 Born           2   3.5613363177071417E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.95981255227406     
 Born           1   1.5478805897353447E-002
 Born           2   1.6487269313478958E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5018594786451605     
 Born           1   2.2522984882779196E-002
 Born           2   3.5613363178941462E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1702523924709498     
 Born           1   2.0600945893708873E-002
 Born           2   3.1262442470331818E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1368371675028857     
 Born           1   2.0600945893479116E-002
 Born           2   3.1262442465330847E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.3469145958231152     
 Born           1   2.0600945893715687E-002
 Born           2   3.1262442473569157E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1766629053739031     
 Born           1   2.2522984882766963E-002
 Born           2   3.5613363182067298E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1795576659697247     
 Born           1   2.0600945893480656E-002
 Born           2   3.1262442464217778E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.3469145958162860     
 Born           1   2.0600945893467788E-002
 Born           2   3.1262442471164288E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1795138399606282     
 Born           1   2.2522984882785275E-002
 Born           2   3.5613363174485100E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1702523924704014     
 Born           1   2.0600945893707558E-002
 Born           2   3.1262442469235750E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.3469145958217790     
 Born           1   2.0600945893473704E-002
 Born           2   3.1262442469145287E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1368371675044189     
 Born           1   2.0600945893708866E-002
 Born           2   3.1262442472903565E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1766629053732520     
 Born           1   2.2522984882780442E-002
 Born           2   3.5613363177071417E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.813165745491553     
 Born           1   1.6456638731347277E-002
 Born           2   1.7564412853342228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9460549615982448     
 Born           1   2.4004552009059391E-002
 Born           2   3.8039219690437567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2030915295100386     
 Born           1   2.1957499847260108E-002
 Born           2   3.3392529848956636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1688376091159831     
 Born           1   2.1957499847019564E-002
 Born           2   3.3392529843063875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4131243770070201     
 Born           1   2.1957499847276910E-002
 Born           2   3.3392529843281169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2100332762339914     
 Born           1   2.4004552009050051E-002
 Born           2   3.8039219688059153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2475473141452529     
 Born           1   2.1957499847018370E-002
 Born           2   3.3392529844074907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4131243769996908     
 Born           1   2.1957499847010661E-002
 Born           2   3.3392529845777958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2474971469711931     
 Born           1   2.4004552009058565E-002
 Born           2   3.8039219690490300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2030915295094777     
 Born           1   2.1957499847259410E-002
 Born           2   3.3392529844305137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4131243770057687     
 Born           1   2.1957499847024262E-002
 Born           2   3.3392529842901820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1688376091176955     
 Born           1   2.1957499847277941E-002
 Born           2   3.3392529844153064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2100332762333077     
 Born           1   2.4004552009053416E-002
 Born           2   3.8039219687591211E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.67871932191292     
 Born           1   1.6456638731347277E-002
 Born           2   1.7564412853342228E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9460549615982448     
 Born           1   2.4004552009059391E-002
 Born           2   3.8039219690437567E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2030915295100386     
 Born           1   2.1957499847260108E-002
 Born           2   3.3392529848956636E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1688376091159831     
 Born           1   2.1957499847019564E-002
 Born           2   3.3392529843063875E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4131243770070201     
 Born           1   2.1957499847276910E-002
 Born           2   3.3392529843281169E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2100332762339914     
 Born           1   2.4004552009050051E-002
 Born           2   3.8039219688059153E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2475473141452529     
 Born           1   2.1957499847018370E-002
 Born           2   3.3392529844074907E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4131243769996908     
 Born           1   2.1957499847010661E-002
 Born           2   3.3392529845777958E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2474971469711931     
 Born           1   2.4004552009058565E-002
 Born           2   3.8039219690490300E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2030915295094777     
 Born           1   2.1957499847259410E-002
 Born           2   3.3392529844305137E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4131243770057687     
 Born           1   2.1957499847024262E-002
 Born           2   3.3392529842901820E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1688376091176955     
 Born           1   2.1957499847277941E-002
 Born           2   3.3392529844153064E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2100332762333077     
 Born           1   2.4004552009053416E-002
 Born           2   3.8039219687591211E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.215165820212732     
 Born           1   1.7238986654217362E-002
 Born           2   1.8425242330784539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.232745006639338     
 Born           1   2.5201804447539344E-002
 Born           2   3.9996290056667054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2309425023083345     
 Born           1   2.3053661122035347E-002
 Born           2   3.5110992599236306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1959719143376770     
 Born           1   2.3053661121786088E-002
 Born           2   3.5110992600211627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4692607003764855     
 Born           1   2.3053661122037505E-002
 Born           2   3.5110992614656168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2383183740624248     
 Born           1   2.5201804447528058E-002
 Born           2   3.9996290065621419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3048763351501296     
 Born           1   2.3053661121771835E-002
 Born           2   3.5110992604318761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4692607003687450     
 Born           1   2.3053661121769205E-002
 Born           2   3.5110992607794408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3048210655996746     
 Born           1   2.5201804447549086E-002
 Born           2   3.9996290061391364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2309425023077514     
 Born           1   2.3053661122027547E-002
 Born           2   3.5110992613495882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4692607003752909     
 Born           1   2.3053661121772481E-002
 Born           2   3.5110992606632232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1959719143395406     
 Born           1   2.3053661122048749E-002
 Born           2   3.5110992611762812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2383183740617085     
 Born           1   2.5201804447541866E-002
 Born           2   3.9996290062275680E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.75186803171022     
 Born           1   1.7238986654217362E-002
 Born           2   1.8425242330784539E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.232745006639338     
 Born           1   2.5201804447539344E-002
 Born           2   3.9996290056667054E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2309425023083345     
 Born           1   2.3053661122035347E-002
 Born           2   3.5110992599236306E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1959719143376770     
 Born           1   2.3053661121786088E-002
 Born           2   3.5110992600211627E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4692607003764855     
 Born           1   2.3053661122037505E-002
 Born           2   3.5110992614656168E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2383183740624248     
 Born           1   2.5201804447528058E-002
 Born           2   3.9996290065621419E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3048763351501296     
 Born           1   2.3053661121771835E-002
 Born           2   3.5110992604318761E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4692607003687450     
 Born           1   2.3053661121769205E-002
 Born           2   3.5110992607794408E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3048210655996746     
 Born           1   2.5201804447549086E-002
 Born           2   3.9996290061391364E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2309425023077514     
 Born           1   2.3053661122027547E-002
 Born           2   3.5110992613495882E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4692607003752909     
 Born           1   2.3053661121772481E-002
 Born           2   3.5110992606632232E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1959719143395406     
 Born           1   2.3053661122048749E-002
 Born           2   3.5110992611762812E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2383183740617085     
 Born           1   2.5201804447541866E-002
 Born           2   3.9996290062275680E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.167374844969046     
 Born           1   1.7689123087083709E-002
 Born           2   1.8920160146833374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.086598624492668     
 Born           1   2.5898096045408332E-002
 Born           2   4.1132967302579729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2480057258192006     
 Born           1   2.3691123691865979E-002
 Born           2   3.6109091314377232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2125921858818389     
 Born           1   2.3691123691601756E-002
 Born           2   3.6109091306812198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5036402290266047     
 Born           1   2.3691123691876557E-002
 Born           2   3.6109091302540970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2556345241847824     
 Born           1   2.5898096045388945E-002
 Born           2   4.1132967311959548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3397414805644821     
 Born           1   2.3691123691598866E-002
 Born           2   3.6109091309297704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5036402290186204     
 Born           1   2.3691123691590484E-002
 Born           2   3.6109091312725057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3396832949961865     
 Born           1   2.5898096045398691E-002
 Born           2   4.1132967309149899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2480057258186179     
 Born           1   2.3691123691857715E-002
 Born           2   3.6109091310040159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5036402290254602     
 Born           1   2.3691123691601562E-002
 Born           2   3.6109091304224621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2125921858837723     
 Born           1   2.3691123691862992E-002
 Born           2   3.6109091303998673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2556345241840436     
 Born           1   2.5898096045395700E-002
 Born           2   4.1132967308292654E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.28990445395806     
 Born           1   1.7689123087083709E-002
 Born           2   1.8920160146833374E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.086598624492668     
 Born           1   2.5898096045408332E-002
 Born           2   4.1132967302579729E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2480057258192006     
 Born           1   2.3691123691865979E-002
 Born           2   3.6109091314377232E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2125921858818389     
 Born           1   2.3691123691601756E-002
 Born           2   3.6109091306812198E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5036402290266047     
 Born           1   2.3691123691876557E-002
 Born           2   3.6109091302540970E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2556345241847824     
 Born           1   2.5898096045388945E-002
 Born           2   4.1132967311959548E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3397414805644821     
 Born           1   2.3691123691598866E-002
 Born           2   3.6109091309297704E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5036402290186204     
 Born           1   2.3691123691590484E-002
 Born           2   3.6109091312725057E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3396832949961865     
 Born           1   2.5898096045398691E-002
 Born           2   4.1132967309149899E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2480057258186179     
 Born           1   2.3691123691857715E-002
 Born           2   3.6109091310040159E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5036402290254602     
 Born           1   2.3691123691601562E-002
 Born           2   3.6109091304224621E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2125921858837723     
 Born           1   2.3691123691862992E-002
 Born           2   3.6109091303998673E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2556345241840436     
 Born           1   2.5898096045395700E-002
 Born           2   4.1132967308292654E-005
 end RHOVAL
10.11.2023 12:18:01:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:01:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71120328
          p =  0.74873890
          d =  9.54698062
          ns   9.54698062
          -------------------
          TOT 11.00402269
   ==========================
      2   s =  0.70896155
          p =  0.70717223
          d =  9.53983344
          ns   9.53983344
          -------------------
          TOT 10.95268080
   ==========================
      3   s =  0.70896290
          p =  0.70717386
          d =  9.53983756
          ns   9.53983756
          -------------------
          TOT 10.95268790
   ==========================
      4   s =  0.70896290
          p =  0.70717386
          d =  9.53983756
          ns   9.53983756
          -------------------
          TOT 10.95268790
   ==========================
      5   s =  0.70896290
          p =  0.70717386
          d =  9.53983756
          ns   9.53983756
          -------------------
          TOT 10.95268790
   ==========================
      6   s =  0.70896155
          p =  0.70717223
          d =  9.53983344
          ns   9.53983344
          -------------------
          TOT 10.95268080
   ==========================
      7   s =  0.70896290
          p =  0.70717386
          d =  9.53983756
          ns   9.53983756
          -------------------
          TOT 10.95268790
   ==========================
      8   s =  0.70896290
          p =  0.70717386
          d =  9.53983756
          ns   9.53983756
          -------------------
          TOT 10.95268790
   ==========================
      9   s =  0.70896155
          p =  0.70717223
          d =  9.53983344
          ns   9.53983344
          -------------------
          TOT 10.95268080
   ==========================
     10   s =  0.70896290
          p =  0.70717386
          d =  9.53983756
          ns   9.53983756
          -------------------
          TOT 10.95268790
   ==========================
     11   s =  0.70896290
          p =  0.70717386
          d =  9.53983756
          ns   9.53983756
          -------------------
          TOT 10.95268790
   ==========================
     12   s =  0.70896290
          p =  0.70717386
          d =  9.53983756
          ns   9.53983756
          -------------------
          TOT 10.95268790
   ==========================
     13   s =  0.70896155
          p =  0.70717223
          d =  9.53983344
          ns   9.53983344
          -------------------
          TOT 10.95268080

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

10.11.2023 12:18:01:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:01:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:18:01:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:01:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004023
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =     0.004023

  Atom    2 charge in wigner seitz cell =   28.952681
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047319

  Atom    3 charge in wigner seitz cell =   28.952688
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047312

  Atom    4 charge in wigner seitz cell =   28.952688
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047312

  Atom    5 charge in wigner seitz cell =   28.952688
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047312

  Atom    6 charge in wigner seitz cell =   28.952681
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047319

  Atom    7 charge in wigner seitz cell =   28.952688
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047312

  Atom    8 charge in wigner seitz cell =   28.952688
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047312

  Atom    9 charge in wigner seitz cell =   28.952681
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047319

  Atom   10 charge in wigner seitz cell =   28.952688
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047312

  Atom   11 charge in wigner seitz cell =   28.952688
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047312

  Atom   12 charge in wigner seitz cell =   28.952688
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047312

  Atom   13 charge in wigner seitz cell =   28.952681
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047319

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:18:01:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:01:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:01:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:01:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:18:01:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:01:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:01:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:01:  >>>>>>>>>>>>>>>>>>>>> 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 12:18:02:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:02:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:02:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:02:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:02:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:02:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  5.5899D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.1181D-05
      rms-error for atom  2 :v+ + v- =  1.2249D-04
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.8693D-04
      rms-error for atom  3 :v+ + v- =  1.2373D-04
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.8679D-04
      rms-error for atom  4 :v+ + v- =  1.2373D-04
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.8679D-04
      rms-error for atom  5 :v+ + v- =  1.2373D-04
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.8679D-04
      rms-error for atom  6 :v+ + v- =  1.2249D-04
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.8693D-04
      rms-error for atom  7 :v+ + v- =  1.2373D-04
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.8679D-04
      rms-error for atom  8 :v+ + v- =  1.2373D-04
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.8679D-04
      rms-error for atom  9 :v+ + v- =  1.2249D-04
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.8693D-04
      rms-error for atom 10 :v+ + v- =  1.2373D-04
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.8679D-04
      rms-error for atom 11 :v+ + v- =  1.2373D-04
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.8679D-04
      rms-error for atom 12 :v+ + v- =  1.2373D-04
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.8679D-04
      rms-error for atom 13 :v+ + v- =  1.2249D-04
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.8693D-04
      ITERATION   3 average rms-error : v+ + v- =  2.6568D-04
10.11.2023 12:18:02:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:02:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):   3
      amj , ---> j=2,  2
           1.90D+01
10.11.2023 12:18:02:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:02:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   8.5181742498100204E-014
 cutting pot. ispin           1 iatom           1 ilm           3 rms   2.1807865985705169E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.2473433496073800E-013
 cutting pot. ispin           1 iatom           1 ilm           5 rms   4.2913652369584801E-014
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.6149985065710243E-014
 cutting pot. ispin           1 iatom           1 ilm           8 rms   5.7189038479280740E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.1923668551748395E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   9.8316375031672460E-015
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.9865973914826245E-016
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.4609941820138144E-014
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.0052213639249238E-015
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.9867900010841174E-014
 cutting pot. ispin           1 iatom           1 ilm          15 rms   7.9397268051778612E-015
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.6714053472882428E-014
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.7099183583631676E-016
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.6503448945558850E-015
 cutting pot. ispin           1 iatom           1 ilm          19 rms   4.8732948307896788E-015
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.0376535653011890E-015
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.0368409038754122E-016
 cutting pot. ispin           1 iatom           1 ilm          23 rms   6.2944810221214208E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   9.3984497047134951E-016
 cutting pot. ispin           1 iatom           2 ilm           3 rms   4.5535114098253071E-014
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.0443170753173462E-014
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.8694435120766022E-014
 cutting pot. ispin           1 iatom           2 ilm           9 rms   7.1049555225589979E-015
 cutting pot. ispin           1 iatom           2 ilm          11 rms   5.7305864953350240E-016
 cutting pot. ispin           1 iatom           2 ilm          13 rms   5.4564090496575760E-015
 cutting pot. ispin           1 iatom           2 ilm          15 rms   8.5033734514757143E-015
 cutting pot. ispin           1 iatom           2 ilm          17 rms   4.7830083358174055E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.2629692653264042E-015
 cutting pot. ispin           1 iatom           2 ilm          20 rms   4.5860329787215390E-016
 cutting pot. ispin           1 iatom           2 ilm          22 rms   8.8602397951660706E-016
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.2373297281419123E-015
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.1531230144003517E-015
 cutting pot. ispin           1 iatom           3 ilm           2 rms   8.0523052563516313E-014
 cutting pot. ispin           1 iatom           3 ilm           5 rms   9.8330689969233593E-015
 cutting pot. ispin           1 iatom           3 ilm           6 rms   4.5825135407056371E-014
 cutting pot. ispin           1 iatom           3 ilm          10 rms   1.0258906947504617E-014
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.0628328416887834E-015
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.2829692390740448E-014
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.5839411107106203E-016
 cutting pot. ispin           1 iatom           3 ilm          18 rms   4.9714510497454375E-015
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.1884445228939735E-015
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.9692627730394368E-015
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.3590153304931858E-013
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.0451592832239728E-015
 cutting pot. ispin           1 iatom           4 ilm           8 rms   5.6235139127095924E-014
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.2048142019496764E-016
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.4634624601446680E-014
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.8471122203093675E-014
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.1242558385771601E-016
 cutting pot. ispin           1 iatom           4 ilm          19 rms   3.8614473673802612E-016
 cutting pot. ispin           1 iatom           4 ilm          22 rms   2.1909354190081361E-015
 cutting pot. ispin           1 iatom           4 ilm          24 rms   5.6890015522907366E-015
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.1511335226916013E-013
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.4519292742429654E-014
 cutting pot. ispin           1 iatom           5 ilm           6 rms   3.9927387363618496E-014
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.1013831637223090E-014
 cutting pot. ispin           1 iatom           5 ilm          11 rms   4.6321236981273976E-016
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.0058536751553728E-014
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.8798430320805849E-016
 cutting pot. ispin           1 iatom           5 ilm          18 rms   4.7258862974667079E-015
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.6638618160993305E-015
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.7106478058075846E-015
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.3698814420725840E-014
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.1877756808290507E-015
 cutting pot. ispin           1 iatom           6 ilm           8 rms   6.2505831177937305E-015
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.7433334619958828E-014
 cutting pot. ispin           1 iatom           6 ilm          11 rms   5.7717090439069360E-016
 cutting pot. ispin           1 iatom           6 ilm          13 rms   4.4034077818616462E-015
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.3255042539423711E-015
 cutting pot. ispin           1 iatom           6 ilm          17 rms   4.0097963634109320E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   5.4466353656496594E-016
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.0158499896664147E-015
 cutting pot. ispin           1 iatom           6 ilm          22 rms   4.3323808246181486E-016
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.0621938356864424E-014
 cutting pot. ispin           1 iatom           6 ilm          24 rms   8.0738920921142894E-016
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.1846891631488454E-013
 cutting pot. ispin           1 iatom           7 ilm           5 rms   7.7895789753403572E-015
 cutting pot. ispin           1 iatom           7 ilm           8 rms   5.3216363643224053E-014
 cutting pot. ispin           1 iatom           7 ilm          11 rms   5.7804197790908301E-016
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.3517009984384810E-014
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.5816294372687982E-014
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.1268887278648134E-016
 cutting pot. ispin           1 iatom           7 ilm          19 rms   9.2323695658857491E-016
 cutting pot. ispin           1 iatom           7 ilm          22 rms   2.0522133331047763E-015
 cutting pot. ispin           1 iatom           7 ilm          24 rms   5.4036415457408683E-015
 cutting pot. ispin           1 iatom           8 ilm           4 rms   3.6053139188621481E-014
 cutting pot. ispin           1 iatom           8 ilm           5 rms   5.4651006894538940E-015
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.6005416685056836E-014
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.0986952254542002E-015
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.2115348239750979E-015
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.5094407792423432E-015
 cutting pot. ispin           1 iatom           8 ilm          17 rms   3.3047761486756646E-016
 cutting pot. ispin           1 iatom           8 ilm          19 rms   9.2169458929358212E-016
 cutting pot. ispin           1 iatom           8 ilm          22 rms   7.8543379407896124E-016
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.8236431422788038E-015
 cutting pot. ispin           1 iatom           9 ilm           3 rms   5.1633962276668517E-014
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.3065081973697507E-015
 cutting pot. ispin           1 iatom           9 ilm           8 rms   2.2536572414938252E-014
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.4262307708157745E-014
 cutting pot. ispin           1 iatom           9 ilm          11 rms   7.6696353447034015E-016
 cutting pot. ispin           1 iatom           9 ilm          13 rms   5.9066495277802936E-015
 cutting pot. ispin           1 iatom           9 ilm          15 rms   5.6166865578428969E-015
 cutting pot. ispin           1 iatom           9 ilm          17 rms   4.7372969240767011E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   6.1348855437661854E-016
 cutting pot. ispin           1 iatom           9 ilm          20 rms   9.0078022661555733E-016
 cutting pot. ispin           1 iatom           9 ilm          22 rms   1.0433068326719058E-015
 cutting pot. ispin           1 iatom           9 ilm          23 rms   5.2588268504647930E-015
 cutting pot. ispin           1 iatom           9 ilm          24 rms   2.3546092140043041E-015
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.3164276812033842E-014
 cutting pot. ispin           1 iatom          10 ilm           5 rms   5.6300512769229445E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   7.9563195465819903E-015
 cutting pot. ispin           1 iatom          10 ilm          10 rms   4.6342545764975285E-015
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.5879446098523670E-015
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.0583909679628623E-015
 cutting pot. ispin           1 iatom          10 ilm          17 rms   4.1660269115466874E-016
 cutting pot. ispin           1 iatom          10 ilm          18 rms   8.7636989069098802E-016
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.4544551617189631E-015
 cutting pot. ispin           1 iatom          10 ilm          20 rms   6.8663285392409495E-016
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.5792314088009267E-014
 cutting pot. ispin           1 iatom          11 ilm           5 rms   9.0920817085261630E-015
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.1640749974179138E-014
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.9819438865702325E-015
 cutting pot. ispin           1 iatom          11 ilm          14 rms   2.5681157638899950E-015
 cutting pot. ispin           1 iatom          11 ilm          16 rms   3.7718204805869706E-015
 cutting pot. ispin           1 iatom          11 ilm          17 rms   3.2567453398618865E-016
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.0979403089545485E-015
 cutting pot. ispin           1 iatom          11 ilm          22 rms   4.1607645013877951E-016
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.8219146158464746E-015
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.9152983937369518E-014
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.3229685989476916E-014
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.6935603553186280E-015
 cutting pot. ispin           1 iatom          12 ilm          10 rms   4.5657555659591778E-015
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.8315400555627795E-015
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.9060892192975981E-015
 cutting pot. ispin           1 iatom          12 ilm          17 rms   4.2113712516333957E-016
 cutting pot. ispin           1 iatom          12 ilm          18 rms   7.0332904843977513E-016
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.6190077666908831E-015
 cutting pot. ispin           1 iatom          12 ilm          20 rms   5.8469688645961364E-016
 cutting pot. ispin           1 iatom          13 ilm           3 rms   8.2209069277919610E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.4348997962200997E-015
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.0693508098499147E-014
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.7984185979915977E-014
 cutting pot. ispin           1 iatom          13 ilm          11 rms   5.0550039195990999E-016
 cutting pot. ispin           1 iatom          13 ilm          13 rms   8.0732922190433447E-016
 cutting pot. ispin           1 iatom          13 ilm          15 rms   9.2403826522939803E-016
 cutting pot. ispin           1 iatom          13 ilm          17 rms   4.7730893295039723E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.2276343405494432E-015
 cutting pot. ispin           1 iatom          13 ilm          20 rms   2.7702954341991034E-016
 cutting pot. ispin           1 iatom          13 ilm          22 rms   5.9936129469300236E-016
 cutting pot. ispin           1 iatom          13 ilm          23 rms   4.6072952687020956E-015
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.5546423617348287E-015
10.11.2023 12:18:02:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:02:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:02:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:02:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.31177616 p =  -428.59093920

       valence  contribution :  s =    -0.29071589 p =    -0.20812673
                                d =    -1.84758711
                                ns      0.00087613
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.24826897
                                   band energy per atom :   -2.3455536002

     coulomb  contribution :   0   1423.37324131  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00000823
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.37323308

     ex.-cor. contribution :   0   -130.08365667  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146043
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08219624

     eff. pot. contribution     :  -2704.50574350
     total double counting contribution                 :  -1411.21470666

   Total contribution of atom  1 = -3309.46297562
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.27953960 p =  -428.52418222

       valence  contribution :  s =    -0.27767072 p =    -0.19174121
                                d =    -1.79199504
                                ns      0.00108912
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.06403968
                                   band energy per atom :   -2.2603178583

     coulomb  contribution :   0   1422.64634232  1     -0.00010577
                               2      0.00000219  3     -0.00000139
                               4     -0.00000560
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.64623176

     ex.-cor. contribution :   0   -130.04528837  1     -0.00007441
                               2     -0.00000572  3     -0.00000139
                               4      0.00163414
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04373575

     eff. pot. contribution     :  -2703.95292025
     total double counting contribution                 :  -1411.35042425

   Total contribution of atom  2 = -3309.41446393
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.27954489 p =  -428.52419416

       valence  contribution :  s =    -0.27767158 p =    -0.19174163
                                d =    -1.79201052
                                ns      0.00108912
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.06407367
                                   band energy per atom :   -2.2603346129

     coulomb  contribution :   0   1422.64667127  1     -0.00010578
                               2      0.00000219  3     -0.00000139
                               4     -0.00000560
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.64656070

     ex.-cor. contribution :   0   -130.04530106  1     -0.00007441
                               2     -0.00000572  3     -0.00000139
                               4      0.00163414
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04374844

     eff. pot. contribution     :  -2703.95320604
     total double counting contribution                 :  -1411.35039378

   Total contribution of atom  3 = -3309.41446744
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.27954489 p =  -428.52419416

       valence  contribution :  s =    -0.27767158 p =    -0.19174163
                                d =    -1.79201052
                                ns      0.00108912
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.06407367
                                   band energy per atom :   -2.2603346129

     coulomb  contribution :   0   1422.64667127  1     -0.00010578
                               2      0.00000219  3     -0.00000139
                               4     -0.00000560
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.64656070

     ex.-cor. contribution :   0   -130.04530106  1     -0.00007441
                               2     -0.00000572  3     -0.00000139
                               4      0.00163414
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04374844

     eff. pot. contribution     :  -2703.95320604
     total double counting contribution                 :  -1411.35039378

   Total contribution of atom  4 = -3309.41446744
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.27954489 p =  -428.52419416

       valence  contribution :  s =    -0.27767158 p =    -0.19174163
                                d =    -1.79201052
                                ns      0.00108912
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.06407367
                                   band energy per atom :   -2.2603346129

     coulomb  contribution :   0   1422.64667127  1     -0.00010578
                               2      0.00000219  3     -0.00000139
                               4     -0.00000560
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.64656070

     ex.-cor. contribution :   0   -130.04530106  1     -0.00007441
                               2     -0.00000572  3     -0.00000139
                               4      0.00163414
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04374844

     eff. pot. contribution     :  -2703.95320604
     total double counting contribution                 :  -1411.35039378

   Total contribution of atom  5 = -3309.41446744
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.27953960 p =  -428.52418222

       valence  contribution :  s =    -0.27767072 p =    -0.19174121
                                d =    -1.79199504
                                ns      0.00108912
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.06403968
                                   band energy per atom :   -2.2603178583

     coulomb  contribution :   0   1422.64634232  1     -0.00010577
                               2      0.00000219  3     -0.00000139
                               4     -0.00000560
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.64623176

     ex.-cor. contribution :   0   -130.04528837  1     -0.00007441
                               2     -0.00000572  3     -0.00000139
                               4      0.00163414
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04373575

     eff. pot. contribution     :  -2703.95292025
     total double counting contribution                 :  -1411.35042425

   Total contribution of atom  6 = -3309.41446393
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.27954489 p =  -428.52419416

       valence  contribution :  s =    -0.27767158 p =    -0.19174163
                                d =    -1.79201052
                                ns      0.00108912
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.06407367
                                   band energy per atom :   -2.2603346129

     coulomb  contribution :   0   1422.64667127  1     -0.00010578
                               2      0.00000219  3     -0.00000139
                               4     -0.00000560
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.64656070

     ex.-cor. contribution :   0   -130.04530106  1     -0.00007441
                               2     -0.00000572  3     -0.00000139
                               4      0.00163414
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04374844

     eff. pot. contribution     :  -2703.95320604
     total double counting contribution                 :  -1411.35039378

   Total contribution of atom  7 = -3309.41446744
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.27954489 p =  -428.52419416

       valence  contribution :  s =    -0.27767158 p =    -0.19174163
                                d =    -1.79201052
                                ns      0.00108912
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.06407367
                                   band energy per atom :   -2.2603346129

     coulomb  contribution :   0   1422.64667127  1     -0.00010578
                               2      0.00000219  3     -0.00000139
                               4     -0.00000560
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.64656070

     ex.-cor. contribution :   0   -130.04530106  1     -0.00007441
                               2     -0.00000572  3     -0.00000139
                               4      0.00163414
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04374844

     eff. pot. contribution     :  -2703.95320604
     total double counting contribution                 :  -1411.35039378

   Total contribution of atom  8 = -3309.41446744
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.27953960 p =  -428.52418222

       valence  contribution :  s =    -0.27767072 p =    -0.19174121
                                d =    -1.79199504
                                ns      0.00108912
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.06403968
                                   band energy per atom :   -2.2603178583

     coulomb  contribution :   0   1422.64634232  1     -0.00010577
                               2      0.00000219  3     -0.00000139
                               4     -0.00000560
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.64623176

     ex.-cor. contribution :   0   -130.04528837  1     -0.00007441
                               2     -0.00000572  3     -0.00000139
                               4      0.00163414
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04373575

     eff. pot. contribution     :  -2703.95292025
     total double counting contribution                 :  -1411.35042425

   Total contribution of atom  9 = -3309.41446393
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.27954489 p =  -428.52419416

       valence  contribution :  s =    -0.27767158 p =    -0.19174163
                                d =    -1.79201052
                                ns      0.00108912
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.06407367
                                   band energy per atom :   -2.2603346129

     coulomb  contribution :   0   1422.64667127  1     -0.00010578
                               2      0.00000219  3     -0.00000139
                               4     -0.00000560
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.64656070

     ex.-cor. contribution :   0   -130.04530106  1     -0.00007441
                               2     -0.00000572  3     -0.00000139
                               4      0.00163414
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04374844

     eff. pot. contribution     :  -2703.95320604
     total double counting contribution                 :  -1411.35039378

   Total contribution of atom 10 = -3309.41446744
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.27954489 p =  -428.52419416

       valence  contribution :  s =    -0.27767158 p =    -0.19174163
                                d =    -1.79201052
                                ns      0.00108912
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.06407367
                                   band energy per atom :   -2.2603346129

     coulomb  contribution :   0   1422.64667127  1     -0.00010578
                               2      0.00000219  3     -0.00000139
                               4     -0.00000560
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.64656070

     ex.-cor. contribution :   0   -130.04530106  1     -0.00007441
                               2     -0.00000572  3     -0.00000139
                               4      0.00163414
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04374844

     eff. pot. contribution     :  -2703.95320604
     total double counting contribution                 :  -1411.35039378

   Total contribution of atom 11 = -3309.41446744
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.27954489 p =  -428.52419416

       valence  contribution :  s =    -0.27767158 p =    -0.19174163
                                d =    -1.79201052
                                ns      0.00108912
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.06407367
                                   band energy per atom :   -2.2603346129

     coulomb  contribution :   0   1422.64667127  1     -0.00010578
                               2      0.00000219  3     -0.00000139
                               4     -0.00000560
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.64656070

     ex.-cor. contribution :   0   -130.04530106  1     -0.00007441
                               2     -0.00000572  3     -0.00000139
                               4      0.00163414
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04374844

     eff. pot. contribution     :  -2703.95320604
     total double counting contribution                 :  -1411.35039378

   Total contribution of atom 12 = -3309.41446744
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.27953960 p =  -428.52418222

       valence  contribution :  s =    -0.27767072 p =    -0.19174121
                                d =    -1.79199504
                                ns      0.00108912
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.06403968
                                   band energy per atom :   -2.2603178583

     coulomb  contribution :   0   1422.64634232  1     -0.00010577
                               2      0.00000219  3     -0.00000139
                               4     -0.00000560
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.64623176

     ex.-cor. contribution :   0   -130.04528837  1     -0.00007441
                               2     -0.00000572  3     -0.00000139
                               4      0.00163414
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04373575

     eff. pot. contribution     :  -2703.95292025
     total double counting contribution                 :  -1411.35042425

   Total contribution of atom 13 = -3309.41446393
                                   sum of band energies :  -29.4695019368
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43657091
                                eV  :  -585354.66749644
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:18:02:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            4
10.11.2023 12:18:02:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1061.8321060785083     
 Born           1   1.2529205404179488E-002
 Born           2   1.0198067371013016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0837900156707603     
 Born           1   1.8429646275281489E-002
 Born           2   2.1794804922191703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6366991261063073     
 Born           1   1.6792817075718475E-002
 Born           2   1.9133876474702266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6367763724898250     
 Born           1   1.6792817075657818E-002
 Born           2   1.9133876451833399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2725823928270739     
 Born           1   1.6792817075760823E-002
 Born           2   1.9133876457419795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6367776558882707     
 Born           1   1.8429646275261342E-002
 Born           2   2.1794804958862172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2725028077551492     
 Born           1   1.6792817075646130E-002
 Born           2   1.9133876450555484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2725823928218967     
 Born           1   1.6792817075654429E-002
 Born           2   1.9133876429889882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2725025661226130     
 Born           1   1.8429646275271595E-002
 Born           2   2.1794804935806328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6366991261069588     
 Born           1   1.6792817075733039E-002
 Born           2   1.9133876478254790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2725823928223994     
 Born           1   1.6792817075644034E-002
 Born           2   1.9133876470371745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6367763724924167     
 Born           1   1.6792817075772216E-002
 Born           2   1.9133876435198736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6367776558884723     
 Born           1   1.8429646275294878E-002
 Born           2   2.1794804961769036E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8358354452293     
 Born           1   1.2529205404179488E-002
 Born           2   1.0198067371013016E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4908910896636485     
 Born           1   1.8429646275281489E-002
 Born           2   2.1794804922191703E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6366991261063073     
 Born           1   1.6792817075718475E-002
 Born           2   1.9133876474702266E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6367763724898250     
 Born           1   1.6792817075657818E-002
 Born           2   1.9133876451833399E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2725823928270739     
 Born           1   1.6792817075760823E-002
 Born           2   1.9133876457419795E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6367776558882707     
 Born           1   1.8429646275261342E-002
 Born           2   2.1794804958862172E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2725028077551492     
 Born           1   1.6792817075646130E-002
 Born           2   1.9133876450555484E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2725823928218967     
 Born           1   1.6792817075654429E-002
 Born           2   1.9133876429889882E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2725025661226130     
 Born           1   1.8429646275271595E-002
 Born           2   2.1794804935806328E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6366991261069588     
 Born           1   1.6792817075733039E-002
 Born           2   1.9133876478254790E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2725823928223994     
 Born           1   1.6792817075644034E-002
 Born           2   1.9133876470371745E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6367763724924167     
 Born           1   1.6792817075772216E-002
 Born           2   1.9133876435198736E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6367776558884723     
 Born           1   1.8429646275294878E-002
 Born           2   2.1794804961769036E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.351464902040988     
 Born           1   1.2400472111314115E-002
 Born           2   1.0073962170474129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0167007549495386     
 Born           1   1.8248962775215254E-002
 Born           2   2.1546694521700195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6304392398398253     
 Born           1   1.6627494670440408E-002
 Born           2   1.8915240059433413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6305162487006055     
 Born           1   1.6627494670314012E-002
 Born           2   1.8915240054621828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2600650859617240     
 Born           1   1.6627494670443398E-002
 Born           2   1.8915240071296214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6305175062707700     
 Born           1   1.8248962775221790E-002
 Born           2   2.1546694502902436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2599857894721280     
 Born           1   1.6627494670308079E-002
 Born           2   1.8915240064852655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2600650859565556     
 Born           1   1.6627494670322276E-002
 Born           2   1.8915240042392407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2599855484825406     
 Born           1   1.8248962775217273E-002
 Born           2   2.1546694529422472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6304392398404723     
 Born           1   1.6627494670420045E-002
 Born           2   1.8915240068360625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2600650859570584     
 Born           1   1.6627494670314640E-002
 Born           2   1.8915240051746450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6305162487031897     
 Born           1   1.6627494670429052E-002
 Born           2   1.8915240037855845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6305175062709738     
 Born           1   1.8248962775240171E-002
 Born           2   2.1546694488941077E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8051237269335     
 Born           1   1.2400472111314115E-002
 Born           2   1.0073962170474129E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4202345362359035     
 Born           1   1.8248962775215254E-002
 Born           2   2.1546694521700195E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6304392398398253     
 Born           1   1.6627494670440408E-002
 Born           2   1.8915240059433413E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6305162487006055     
 Born           1   1.6627494670314012E-002
 Born           2   1.8915240054621828E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2600650859617240     
 Born           1   1.6627494670443398E-002
 Born           2   1.8915240071296214E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6305175062707700     
 Born           1   1.8248962775221790E-002
 Born           2   2.1546694502902436E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2599857894721280     
 Born           1   1.6627494670308079E-002
 Born           2   1.8915240064852655E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2600650859565556     
 Born           1   1.6627494670322276E-002
 Born           2   1.8915240042392407E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2599855484825406     
 Born           1   1.8248962775217273E-002
 Born           2   2.1546694529422472E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6304392398404723     
 Born           1   1.6627494670420045E-002
 Born           2   1.8915240068360625E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2600650859570584     
 Born           1   1.6627494670314640E-002
 Born           2   1.8915240051746450E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6305162487031897     
 Born           1   1.6627494670429052E-002
 Born           2   1.8915240037855845E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6305175062709738     
 Born           1   1.8248962775240171E-002
 Born           2   2.1546694488941077E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.052042246576221     
 Born           1   1.2135998658050040E-002
 Born           2   9.8296935876861914E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8781589135357808     
 Born           1   1.7874370192516514E-002
 Born           2   2.1047122049623290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6179199024326563     
 Born           1   1.6285116246435968E-002
 Born           2   1.8475707864899070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6179964275029688     
 Born           1   1.6285116246326978E-002
 Born           2   1.8475707876272060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2350310654711336     
 Born           1   1.6285116246400173E-002
 Born           2   1.8475707893600595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6179976278376529     
 Born           1   1.7874370192512919E-002
 Born           2   2.1047122049580566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2349523660305692     
 Born           1   1.6285116246315932E-002
 Born           2   1.8475707864552576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2350310654659875     
 Born           1   1.6285116246338487E-002
 Born           2   1.8475707883067083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2349521263406427     
 Born           1   1.7874370192504443E-002
 Born           2   2.1047122056831459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6179199024332989     
 Born           1   1.6285116246438709E-002
 Born           2   1.8475707888112293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2350310654664947     
 Born           1   1.6285116246314204E-002
 Born           2   1.8475707882970023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6179964275055352     
 Born           1   1.6285116246424768E-002
 Born           2   1.8475707882613751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6179976278378563     
 Born           1   1.7874370192529861E-002
 Born           2   2.1047122053130054E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2197095251477     
 Born           1   1.2135998658050040E-002
 Born           2   9.8296935876861914E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.2744532035335245     
 Born           1   1.7874370192516514E-002
 Born           2   2.1047122049623290E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6179199024326563     
 Born           1   1.6285116246435968E-002
 Born           2   1.8475707864899070E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6179964275029688     
 Born           1   1.6285116246326978E-002
 Born           2   1.8475707876272060E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2350310654711336     
 Born           1   1.6285116246400173E-002
 Born           2   1.8475707893600595E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6179976278376529     
 Born           1   1.7874370192512919E-002
 Born           2   2.1047122049580566E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2349523660305692     
 Born           1   1.6285116246315932E-002
 Born           2   1.8475707864552576E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2350310654659875     
 Born           1   1.6285116246338487E-002
 Born           2   1.8475707883067083E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2349521263406427     
 Born           1   1.7874370192504443E-002
 Born           2   2.1047122056831459E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6179199024332989     
 Born           1   1.6285116246438709E-002
 Born           2   1.8475707888112293E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2350310654664947     
 Born           1   1.6285116246314204E-002
 Born           2   1.8475707882970023E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6179964275055352     
 Born           1   1.6285116246424768E-002
 Born           2   1.8475707882613751E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6179976278378563     
 Born           1   1.7874370192529861E-002
 Born           2   2.1047122053130054E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.837676948471938     
 Born           1   1.2043126022113668E-002
 Born           2   9.7462503577704980E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8308094481897568     
 Born           1   1.7742062039782378E-002
 Born           2   2.0875481261984975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6116623172521338     
 Born           1   1.6164259464603131E-002
 Born           2   1.8324748750064360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6117386148580559     
 Born           1   1.6164259464495345E-002
 Born           2   1.8324748747654013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2225179700827482     
 Born           1   1.6164259464609802E-002
 Born           2   1.8324748755636444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6117397924226533     
 Born           1   1.7742062039774117E-002
 Born           2   2.0875481266172506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2224395429300072     
 Born           1   1.6164259464524079E-002
 Born           2   1.8324748732274900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2225179700776154     
 Born           1   1.6164259464463846E-002
 Born           2   1.8324748787567384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2224393039666861     
 Born           1   1.7742062039792526E-002
 Born           2   2.0875481254564851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6116623172527764     
 Born           1   1.6164259464602818E-002
 Born           2   1.8324748764211294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2225179700781199     
 Born           1   1.6164259464495696E-002
 Born           2   1.8324748751491878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6117386148606103     
 Born           1   1.6164259464579098E-002
 Born           2   1.8324748758715196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6117397924228518     
 Born           1   1.7742062039801467E-002
 Born           2   2.0875481267684693E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.3968463761983     
 Born           1   1.2043126022113668E-002
 Born           2   9.7462503577704980E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.2243794155077801     
 Born           1   1.7742062039782378E-002
 Born           2   2.0875481261984975E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6116623172521338     
 Born           1   1.6164259464603131E-002
 Born           2   1.8324748750064360E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6117386148580559     
 Born           1   1.6164259464495345E-002
 Born           2   1.8324748747654013E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2225179700827482     
 Born           1   1.6164259464609802E-002
 Born           2   1.8324748755636444E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6117397924226533     
 Born           1   1.7742062039774117E-002
 Born           2   2.0875481266172506E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2224395429300072     
 Born           1   1.6164259464524079E-002
 Born           2   1.8324748732274900E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2225179700776154     
 Born           1   1.6164259464463846E-002
 Born           2   1.8324748787567384E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2224393039666861     
 Born           1   1.7742062039792526E-002
 Born           2   2.0875481254564851E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6116623172527764     
 Born           1   1.6164259464602818E-002
 Born           2   1.8324748764211294E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2225179700781199     
 Born           1   1.6164259464495696E-002
 Born           2   1.8324748751491878E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6117386148606103     
 Born           1   1.6164259464579098E-002
 Born           2   1.8324748758715196E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6117397924228518     
 Born           1   1.7742062039801467E-002
 Born           2   2.0875481267684693E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.6116623172531441     
 Born           1   1.2066902027862461E-002
 Born           2   9.7748210444043173E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8437328680716822     
 Born           1   1.7773861317270521E-002
 Born           2   2.0934179050598451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6037714411502151     
 Born           1   1.6193523117172613E-002
 Born           2   1.8376375211929704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6038475090891566     
 Born           1   1.6193523117075125E-002
 Born           2   1.8376375196567427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2067380810667032     
 Born           1   1.6193523117179035E-002
 Born           2   1.8376375194490790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6038486844484590     
 Born           1   1.7773861317285262E-002
 Born           2   2.0934179043616860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2066598867828509     
 Born           1   1.6193523117051651E-002
 Born           2   1.8376375231724332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2067380810615855     
 Born           1   1.6193523117069144E-002
 Born           2   1.8376375215227725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2066596489369905     
 Born           1   1.7773861317260435E-002
 Born           2   2.0934179054946769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6037714411508595     
 Born           1   1.6193523117158763E-002
 Born           2   1.8376375219424360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2067380810620900     
 Born           1   1.6193523117087022E-002
 Born           2   1.8376375185119051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6038475090917039     
 Born           1   1.6193523117171715E-002
 Born           2   1.8376375203997261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6038486844486570     
 Born           1   1.7773861317268474E-002
 Born           2   2.0934179062630280E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6252962113049     
 Born           1   1.2066902027862461E-002
 Born           2   9.7748210444043173E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.2367110587089121     
 Born           1   1.7773861317270521E-002
 Born           2   2.0934179050598451E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6037714411502151     
 Born           1   1.6193523117172613E-002
 Born           2   1.8376375211929704E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6038475090891566     
 Born           1   1.6193523117075125E-002
 Born           2   1.8376375196567427E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2067380810667032     
 Born           1   1.6193523117179035E-002
 Born           2   1.8376375194490790E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6038486844484590     
 Born           1   1.7773861317285262E-002
 Born           2   2.0934179043616860E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2066598867828509     
 Born           1   1.6193523117051651E-002
 Born           2   1.8376375231724332E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2067380810615855     
 Born           1   1.6193523117069144E-002
 Born           2   1.8376375215227725E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2066596489369905     
 Born           1   1.7773861317260435E-002
 Born           2   2.0934179054946769E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6037714411508595     
 Born           1   1.6193523117158763E-002
 Born           2   1.8376375219424360E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2067380810620900     
 Born           1   1.6193523117087022E-002
 Born           2   1.8376375185119051E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6038475090917039     
 Born           1   1.6193523117171715E-002
 Born           2   1.8376375203997261E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6038486844486570     
 Born           1   1.7773861317268474E-002
 Born           2   2.0934179062630280E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   4.0203556886354139     
 Born           1   1.2110453298867419E-002
 Born           2   9.8269495623526815E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8673656264323895     
 Born           1   1.7832177915408313E-002
 Born           2   2.1041290068422838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5897429313624336     
 Born           1   1.6247182116664816E-002
 Born           2   1.8470581665495007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5898185914311216     
 Born           1   1.6247182116555927E-002
 Born           2   1.8470581668080792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1786843743998743     
 Born           1   1.6247182116633608E-002
 Born           2   1.8470581683684656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5898197631016133     
 Born           1   1.7832177915435812E-002
 Born           2   2.1041290055188422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1786065932182836     
 Born           1   1.6247182116547545E-002
 Born           2   1.8470581672083625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1786843743947859     
 Born           1   1.6247182116568261E-002
 Born           2   1.8470581650839724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1786063573563998     
 Born           1   1.7832177915413475E-002
 Born           2   2.1041290082241455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5897429313630722     
 Born           1   1.6247182116661818E-002
 Born           2   1.8470581669618888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1786843743952922     
 Born           1   1.6247182116560802E-002
 Born           2   1.8470581672213004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5898185914336542     
 Born           1   1.6247182116662037E-002
 Born           2   1.8470581657377554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5898197631018141     
 Born           1   1.7832177915439056E-002
 Born           2   2.1041290058910641E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7129706403177     
 Born           1   1.2110453298867419E-002
 Born           2   9.8269495623526815E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.2592811417206624     
 Born           1   1.7832177915408313E-002
 Born           2   2.1041290068422838E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5897429313624336     
 Born           1   1.6247182116664816E-002
 Born           2   1.8470581665495007E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5898185914311216     
 Born           1   1.6247182116555927E-002
 Born           2   1.8470581668080792E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1786843743998743     
 Born           1   1.6247182116633608E-002
 Born           2   1.8470581683684656E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5898197631016133     
 Born           1   1.7832177915435812E-002
 Born           2   2.1041290055188422E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1786065932182836     
 Born           1   1.6247182116547545E-002
 Born           2   1.8470581672083625E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1786843743947859     
 Born           1   1.6247182116568261E-002
 Born           2   1.8470581650839724E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1786063573563998     
 Born           1   1.7832177915413475E-002
 Born           2   2.1041290082241455E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5897429313630722     
 Born           1   1.6247182116661818E-002
 Born           2   1.8470581669618888E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1786843743952922     
 Born           1   1.6247182116560802E-002
 Born           2   1.8470581672213004E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5898185914336542     
 Born           1   1.6247182116662037E-002
 Born           2   1.8470581657377554E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5898197631018141     
 Born           1   1.7832177915439056E-002
 Born           2   2.1041290058910641E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.8764574960361884     
 Born           1   1.2175131495636612E-002
 Born           2   9.9039093729293839E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9023755525299193     
 Born           1   1.7918936953163666E-002
 Born           2   2.1199454563527469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5698555339308120     
 Born           1   1.6326995216526211E-002
 Born           2   1.8609688856176349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5699306167500837     
 Born           1   1.6326995216445015E-002
 Born           2   1.8609688857525842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1389142770518763     
 Born           1   1.6326995216568697E-002
 Born           2   1.8609688865815367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5699317837039315     
 Born           1   1.7918936953149882E-002
 Born           2   2.1199454572634276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1388370795182441     
 Born           1   1.6326995216452277E-002
 Born           2   1.8609688856755055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1389142770468119     
 Born           1   1.6326995216466397E-002
 Born           2   1.8609688851903891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1388368464630965     
 Born           1   1.7918936953171781E-002
 Born           2   2.1199454547255851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5698555339314431     
 Born           1   1.6326995216519972E-002
 Born           2   1.8609688880746860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1389142770473244     
 Born           1   1.6326995216440980E-002
 Born           2   1.8609688860977372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5699306167525884     
 Born           1   1.6326995216568666E-002
 Born           2   1.8609688863085007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5699317837041313     
 Born           1   1.7918936953164023E-002
 Born           2   2.1199454548153482E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.7832286795922     
 Born           1   1.2175131495636612E-002
 Born           2   9.9039093729293839E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.2927593924552019     
 Born           1   1.7918936953163666E-002
 Born           2   2.1199454563527469E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5698555339308120     
 Born           1   1.6326995216526211E-002
 Born           2   1.8609688856176349E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5699306167500837     
 Born           1   1.6326995216445015E-002
 Born           2   1.8609688857525842E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1389142770518763     
 Born           1   1.6326995216568697E-002
 Born           2   1.8609688865815367E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5699317837039315     
 Born           1   1.7918936953149882E-002
 Born           2   2.1199454572634276E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1388370795182441     
 Born           1   1.6326995216452277E-002
 Born           2   1.8609688856755055E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1389142770468119     
 Born           1   1.6326995216466397E-002
 Born           2   1.8609688851903891E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1388368464630965     
 Born           1   1.7918936953171781E-002
 Born           2   2.1199454547255851E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5698555339314431     
 Born           1   1.6326995216519972E-002
 Born           2   1.8609688880746860E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1389142770473244     
 Born           1   1.6326995216440980E-002
 Born           2   1.8609688860977372E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5699306167525884     
 Born           1   1.6326995216568666E-002
 Born           2   1.8609688863085007E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5699317837041313     
 Born           1   1.7918936953164023E-002
 Born           2   2.1199454548153482E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.6063629412924474     
 Born           1   1.2262902218792322E-002
 Born           2   1.0007558854487441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9497349660561483     
 Born           1   1.8036935386922425E-002
 Born           2   2.1412522877041728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5445035585129685     
 Born           1   1.6435517853107134E-002
 Born           2   1.8797081253921031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5445779071337604     
 Born           1   1.6435517853008987E-002
 Born           2   1.8797081241404856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0882163159212137     
 Born           1   1.6435517853109601E-002
 Born           2   1.8797081256287021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5445790689577823     
 Born           1   1.8036935386951908E-002
 Born           2   2.1412522853697676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0881398589887823     
 Born           1   1.6435517853033703E-002
 Born           2   1.8797081205025488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0882163159161946     
 Born           1   1.6435517853005593E-002
 Born           2   1.8797081235044827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0881396295018604     
 Born           1   1.8036935386936574E-002
 Born           2   2.1412522867222380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5445035585136004     
 Born           1   1.6435517853105517E-002
 Born           2   1.8797081248316360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0882163159167142     
 Born           1   1.6435517852996084E-002
 Born           2   1.8797081241314172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5445779071362367     
 Born           1   1.6435517853123856E-002
 Born           2   1.8797081245812544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5445790689579750     
 Born           1   1.8036935386957918E-002
 Born           2   2.1412522857633706E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0109565606847     
 Born           1   1.2262902218792322E-002
 Born           2   1.0007558854487441E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3381182328180019     
 Born           1   1.8036935386922425E-002
 Born           2   2.1412522877041728E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5445035585129685     
 Born           1   1.6435517853107134E-002
 Born           2   1.8797081253921031E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5445779071337604     
 Born           1   1.6435517853008987E-002
 Born           2   1.8797081241404856E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0882163159212137     
 Born           1   1.6435517853109601E-002
 Born           2   1.8797081256287021E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5445790689577823     
 Born           1   1.8036935386951908E-002
 Born           2   2.1412522853697676E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0881398589887823     
 Born           1   1.6435517853033703E-002
 Born           2   1.8797081205025488E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0882163159161946     
 Born           1   1.6435517853005593E-002
 Born           2   1.8797081235044827E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0881396295018604     
 Born           1   1.8036935386936574E-002
 Born           2   2.1412522867222380E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5445035585136004     
 Born           1   1.6435517853105517E-002
 Born           2   1.8797081248316360E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0882163159167142     
 Born           1   1.6435517852996084E-002
 Born           2   1.8797081241314172E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5445779071362367     
 Born           1   1.6435517853123856E-002
 Born           2   1.8797081245812544E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5445790689579750     
 Born           1   1.8036935386957918E-002
 Born           2   2.1412522857633706E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.102780415532647     
 Born           1   1.2376379306034134E-002
 Born           2   1.0140385804733038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0107360374858425     
 Born           1   1.8189886217110016E-002
 Born           2   2.1685646029825664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141805575880878     
 Born           1   1.6576142932794791E-002
 Born           2   1.9037286576559942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5142540305471237     
 Born           1   1.6576142932692335E-002
 Born           2   1.9037286566403603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0275774798558546     
 Born           1   1.6576142932806143E-002
 Born           2   1.9037286573070488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5142551875567238     
 Born           1   1.8189886217106929E-002
 Born           2   2.1685646030943418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0275019036177824     
 Born           1   1.6576142932694410E-002
 Born           2   1.9037286577072434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0275774798508888     
 Born           1   1.6576142932669919E-002
 Born           2   1.9037286575542357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0275016783844952     
 Born           1   1.8189886217109291E-002
 Born           2   2.1685646023089072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141805575887077     
 Born           1   1.6576142932801793E-002
 Born           2   1.9037286581144077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0275774798514057     
 Born           1   1.6576142932660624E-002
 Born           2   1.9037286579243318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5142540305495595     
 Born           1   1.6576142932767931E-002
 Born           2   1.9037286582428731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5142551875569192     
 Born           1   1.8189886217109694E-002
 Born           2   2.1685646021810157E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6166468259778     
 Born           1   1.2376379306034134E-002
 Born           2   1.0140385804733038E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3966442568059110     
 Born           1   1.8189886217110016E-002
 Born           2   2.1685646029825664E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5141805575880878     
 Born           1   1.6576142932794791E-002
 Born           2   1.9037286576559942E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5142540305471237     
 Born           1   1.6576142932692335E-002
 Born           2   1.9037286566403603E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0275774798558546     
 Born           1   1.6576142932806143E-002
 Born           2   1.9037286573070488E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5142551875567238     
 Born           1   1.8189886217106929E-002
 Born           2   2.1685646030943418E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0275019036177824     
 Born           1   1.6576142932694410E-002
 Born           2   1.9037286577072434E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0275774798508888     
 Born           1   1.6576142932669919E-002
 Born           2   1.9037286575542357E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0275016783844952     
 Born           1   1.8189886217109291E-002
 Born           2   2.1685646023089072E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5141805575887077     
 Born           1   1.6576142932801793E-002
 Born           2   1.9037286581144077E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0275774798514057     
 Born           1   1.6576142932660624E-002
 Born           2   1.9037286579243318E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5142540305495595     
 Born           1   1.6576142932767931E-002
 Born           2   1.9037286582428731E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5142551875569192     
 Born           1   1.8189886217109694E-002
 Born           2   2.1685646021810157E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.315505538975092     
 Born           1   1.2518858117817770E-002
 Born           2   1.0305553700254585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0869966736414796     
 Born           1   1.8382460667278840E-002
 Born           2   2.2025367711794150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4794604743396400     
 Born           1   1.6753139822029986E-002
 Born           2   1.9336056974741950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4795329480741861     
 Born           1   1.6753139821893120E-002
 Born           2   1.9336056981034653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9581455197393920     
 Born           1   1.6753139822027942E-002
 Born           2   1.9336056975397977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4795341013754775     
 Born           1   1.8382460667260708E-002
 Born           2   2.2025367684490049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9580709449021851     
 Born           1   1.6753139821894927E-002
 Born           2   1.9336056990372788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9581455197344804     
 Born           1   1.6753139821887409E-002
 Born           2   1.9336056984514833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9580707245204625     
 Born           1   1.8382460667280467E-002
 Born           2   2.2025367692307557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4794604743402533     
 Born           1   1.6753139822038150E-002
 Born           2   1.9336056956862440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9581455197350008     
 Born           1   1.6753139821920632E-002
 Born           2   1.9336056968316900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4795329480765824     
 Born           1   1.6753139822039995E-002
 Born           2   1.9336056978417267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4795341013756724     
 Born           1   1.8382460667263418E-002
 Born           2   2.2025367704760707E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.8599104451507     
 Born           1   1.2518858117817770E-002
 Born           2   1.0305553700254585E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4699384298006981     
 Born           1   1.8382460667278840E-002
 Born           2   2.2025367711794150E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4794604743396400     
 Born           1   1.6753139822029986E-002
 Born           2   1.9336056974741950E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4795329480741861     
 Born           1   1.6753139821893120E-002
 Born           2   1.9336056981034653E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9581455197393920     
 Born           1   1.6753139822027942E-002
 Born           2   1.9336056975397977E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4795341013754775     
 Born           1   1.8382460667260708E-002
 Born           2   2.2025367684490049E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9580709449021851     
 Born           1   1.6753139821894927E-002
 Born           2   1.9336056990372788E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9581455197344804     
 Born           1   1.6753139821887409E-002
 Born           2   1.9336056984514833E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9580707245204625     
 Born           1   1.8382460667280467E-002
 Born           2   2.2025367692307557E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4794604743402533     
 Born           1   1.6753139822038150E-002
 Born           2   1.9336056956862440E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9581455197350008     
 Born           1   1.6753139821920632E-002
 Born           2   1.9336056968316900E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4795329480765824     
 Born           1   1.6753139822039995E-002
 Born           2   1.9336056978417267E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4795341013756724     
 Born           1   1.8382460667263418E-002
 Born           2   2.2025367704760707E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.219418305315020     
 Born           1   1.2694349634214968E-002
 Born           2   1.0506952505416016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1804469510539235     
 Born           1   1.8620330551274274E-002
 Born           2   2.2439725656986648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4409732207305121     
 Born           1   1.6971693628033146E-002
 Born           2   1.9700458207458078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4410445911744301     
 Born           1   1.6971693627916201E-002
 Born           2   1.9700458201683231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8811801105797450     
 Born           1   1.6971693628045181E-002
 Born           2   1.9700458195683307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4410457426704011     
 Born           1   1.8620330551265052E-002
 Born           2   2.2439725657921068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8811066368631213     
 Born           1   1.6971693627948807E-002
 Born           2   1.9700458191301558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8811801105748911     
 Born           1   1.6971693627906213E-002
 Born           2   1.9700458212645867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8811064218356535     
 Born           1   1.8620330551282298E-002
 Born           2   2.2439725644658575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4409732207311103     
 Born           1   1.6971693628034763E-002
 Born           2   1.9700458203391578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8811801105754222     
 Born           1   1.6971693627909554E-002
 Born           2   1.9700458179213023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4410445911767700     
 Born           1   1.6971693628025988E-002
 Born           2   1.9700458187990771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4410457426705894     
 Born           1   1.8620330551271380E-002
 Born           2   2.2439725658715856E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0317265951546     
 Born           1   1.2694349634214968E-002
 Born           2   1.0506952505416016E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5598940039122873     
 Born           1   1.8620330551274274E-002
 Born           2   2.2439725656986648E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4409732207305121     
 Born           1   1.6971693628033146E-002
 Born           2   1.9700458207458078E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4410445911744301     
 Born           1   1.6971693627916201E-002
 Born           2   1.9700458201683231E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8811801105797450     
 Born           1   1.6971693628045181E-002
 Born           2   1.9700458195683307E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4410457426704011     
 Born           1   1.8620330551265052E-002
 Born           2   2.2439725657921068E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8811066368631213     
 Born           1   1.6971693627948807E-002
 Born           2   1.9700458191301558E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8811801105748911     
 Born           1   1.6971693627906213E-002
 Born           2   1.9700458212645867E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8811064218356535     
 Born           1   1.8620330551282298E-002
 Born           2   2.2439725644658575E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4409732207311103     
 Born           1   1.6971693628034763E-002
 Born           2   1.9700458203391578E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8811801105754222     
 Born           1   1.6971693627909554E-002
 Born           2   1.9700458179213023E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4410445911767700     
 Born           1   1.6971693628025988E-002
 Born           2   1.9700458187990771E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4410457426705894     
 Born           1   1.8620330551271380E-002
 Born           2   2.2439725658715856E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.812334754925701     
 Born           1   1.2907607171334485E-002
 Born           2   1.0749247366905715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2932704418107477     
 Born           1   1.8910199517402068E-002
 Born           2   2.2938348549788508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3993725694854113     
 Born           1   1.7237934452705411E-002
 Born           2   2.0138954756386716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3994427526047777     
 Born           1   1.7237934452583380E-002
 Born           2   2.0138954741792131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7979886438210917     
 Born           1   1.7237934452705148E-002
 Born           2   2.0138954743066997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3994439049440697     
 Born           1   1.8910199517439844E-002
 Born           2   2.2938348516064156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7979163495283519     
 Born           1   1.7237934452569919E-002
 Born           2   2.0138954756570756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7979886438163071     
 Born           1   1.7237934452591214E-002
 Born           2   2.0138954763927667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7979161402593942     
 Born           1   1.8910199517410419E-002
 Born           2   2.2938348556106876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3993725694860024     
 Born           1   1.7237934452709974E-002
 Born           2   2.0138954748029791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7979886438168444     
 Born           1   1.7237934452578794E-002
 Born           2   2.0138954751428805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3994427526070741     
 Born           1   1.7237934452703566E-002
 Born           2   2.0138954755907827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3994439049442513     
 Born           1   1.8910199517407161E-002
 Born           2   2.2938348535088367E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4452514147556     
 Born           1   1.2907607171334485E-002
 Born           2   1.0749247366905715E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6686251517253181     
 Born           1   1.8910199517402068E-002
 Born           2   2.2938348549788508E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3993725694854113     
 Born           1   1.7237934452705411E-002
 Born           2   2.0138954756386716E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3994427526047777     
 Born           1   1.7237934452583380E-002
 Born           2   2.0138954741792131E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7979886438210917     
 Born           1   1.7237934452705148E-002
 Born           2   2.0138954743066997E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3994439049440697     
 Born           1   1.8910199517439844E-002
 Born           2   2.2938348516064156E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7979163495283519     
 Born           1   1.7237934452569919E-002
 Born           2   2.0138954756570756E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7979886438163071     
 Born           1   1.7237934452591214E-002
 Born           2   2.0138954763927667E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7979161402593942     
 Born           1   1.8910199517410419E-002
 Born           2   2.2938348556106876E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3993725694860024     
 Born           1   1.7237934452709974E-002
 Born           2   2.0138954748029791E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7979886438168444     
 Born           1   1.7237934452578794E-002
 Born           2   2.0138954751428805E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3994427526070741     
 Born           1   1.7237934452703566E-002
 Born           2   2.0138954755907827E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3994439049442513     
 Born           1   1.8910199517407161E-002
 Born           2   2.2938348535088367E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.118844375028761     
 Born           1   1.3164129331762088E-002
 Born           2   1.1037910316938316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4277514903186095     
 Born           1   1.9259800712329220E-002
 Born           2   2.3532517936937263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3552927867150273     
 Born           1   1.7558936113640931E-002
 Born           2   2.0661464868835653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3553617176281438     
 Born           1   1.7558936113521027E-002
 Born           2   2.0661464892157062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7098395046409731     
 Born           1   1.7558936113646458E-002
 Born           2   2.0661464894450997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3553628740954227     
 Born           1   1.9259800712345884E-002
 Born           2   2.3532517911595481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7097684477564146     
 Born           1   1.7558936113540678E-002
 Born           2   2.0661464897116454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7098395046362649     
 Born           1   1.7558936113536438E-002
 Born           2   2.0661464866276177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7097682445537208     
 Born           1   1.9259800712345409E-002
 Born           2   2.3532517929612302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3552927867156046     
 Born           1   1.7558936113641056E-002
 Born           2   2.0661464884416760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7098395046367987     
 Born           1   1.7558936113520964E-002
 Born           2   2.0661464883372419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3553617176303852     
 Born           1   1.7558936113653612E-002
 Born           2   2.0661464887949172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3553628740956047     
 Born           1   1.9259800712353871E-002
 Born           2   2.3532517922239378E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4247656909689     
 Born           1   1.3164129331762088E-002
 Born           2   1.1037910316938316E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7982954706937306     
 Born           1   1.9259800712329220E-002
 Born           2   2.3532517936937263E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3552927867150273     
 Born           1   1.7558936113640931E-002
 Born           2   2.0661464868835653E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3553617176281438     
 Born           1   1.7558936113521027E-002
 Born           2   2.0661464892157062E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7098395046409731     
 Born           1   1.7558936113646458E-002
 Born           2   2.0661464894450997E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3553628740954227     
 Born           1   1.9259800712345884E-002
 Born           2   2.3532517911595481E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7097684477564146     
 Born           1   1.7558936113540678E-002
 Born           2   2.0661464897116454E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7098395046362649     
 Born           1   1.7558936113536438E-002
 Born           2   2.0661464866276177E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7097682445537208     
 Born           1   1.9259800712345409E-002
 Born           2   2.3532517929612302E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3552927867156046     
 Born           1   1.7558936113641056E-002
 Born           2   2.0661464884416760E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7098395046367987     
 Born           1   1.7558936113520964E-002
 Born           2   2.0661464883372419E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3553617176303852     
 Born           1   1.7558936113653612E-002
 Born           2   2.0661464887949172E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3553628740956047     
 Born           1   1.9259800712353871E-002
 Born           2   2.3532517922239378E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.196961603486500     
 Born           1   1.3470109271184968E-002
 Born           2   1.1379207684383926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5859393143632046     
 Born           1   1.9677820093194898E-002
 Born           2   2.4235140717391719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3092881802670138     
 Born           1   1.7942647085962524E-002
 Born           2   2.1279336514453646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3093558104048153     
 Born           1   1.7942647085852921E-002
 Born           2   2.1279336508134438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6178411864613773     
 Born           1   1.7942647085974799E-002
 Born           2   2.1279336503558644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3093569747494920     
 Born           1   1.9677820093194551E-002
 Born           2   2.4235140704052309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6177714078244403     
 Born           1   1.7942647085851606E-002
 Born           2   2.1279336503566467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6178411864567428     
 Born           1   1.7942647085824773E-002
 Born           2   2.1279336524761309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6177712109074696     
 Born           1   1.9677820093202309E-002
 Born           2   2.4235140735203118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3092881802675862     
 Born           1   1.7942647085971365E-002
 Born           2   2.1279336516506651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6178411864572864     
 Born           1   1.7942647085845548E-002
 Born           2   2.1279336516435171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3093558104069967     
 Born           1   1.7942647085955686E-002
 Born           2   2.1279336533251323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3093569747496723     
 Born           1   1.9677820093207954E-002
 Born           2   2.4235140713376953E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.29186681856368     
 Born           1   1.3470109271184968E-002
 Born           2   1.1379207684383926E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9507548231546483     
 Born           1   1.9677820093194898E-002
 Born           2   2.4235140717391719E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3092881802670138     
 Born           1   1.7942647085962524E-002
 Born           2   2.1279336514453646E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3093558104048153     
 Born           1   1.7942647085852921E-002
 Born           2   2.1279336508134438E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6178411864613773     
 Born           1   1.7942647085974799E-002
 Born           2   2.1279336503558644E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3093569747494920     
 Born           1   1.9677820093194551E-002
 Born           2   2.4235140704052309E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6177714078244403     
 Born           1   1.7942647085851606E-002
 Born           2   2.1279336503566467E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6178411864567428     
 Born           1   1.7942647085824773E-002
 Born           2   2.1279336524761309E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6177712109074696     
 Born           1   1.9677820093202309E-002
 Born           2   2.4235140735203118E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3092881802675862     
 Born           1   1.7942647085971365E-002
 Born           2   2.1279336516506651E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6178411864572864     
 Born           1   1.7942647085845548E-002
 Born           2   2.1279336516435171E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3093558104069967     
 Born           1   1.7942647085955686E-002
 Born           2   2.1279336533251323E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3093569747496723     
 Born           1   1.9677820093207954E-002
 Born           2   2.4235140713376953E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.145787373060465     
 Born           1   1.3832277813386718E-002
 Born           2   1.1780093313234241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7689763978343978     
 Born           1   2.0173674268121035E-002
 Born           2   2.5060533038134374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3003677508953833     
 Born           1   1.8397688669484914E-002
 Born           2   2.2005157754880475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2618135815915448     
 Born           1   1.8397688669343434E-002
 Born           2   2.2005157790782607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6073554721352235     
 Born           1   1.8397688669496023E-002
 Born           2   2.2005157783760450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3069877716048186     
 Born           1   2.0173674268133570E-002
 Born           2   2.5060533031896695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5227022275759285     
 Born           1   1.8397688669362838E-002
 Born           2   2.2005157766796816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6073554721290133     
 Born           1   1.8397688669344710E-002
 Born           2   2.2005157758352589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5227020370919027     
 Born           1   2.0173674268119297E-002
 Born           2   2.5060533044777355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3003677508955995     
 Born           1   1.8397688669489386E-002
 Born           2   2.2005157769635078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6073554721332952     
 Born           1   1.8397688669357024E-002
 Born           2   2.2005157752584894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2618135815936706     
 Born           1   1.8397688669493293E-002
 Born           2   2.2005157764532561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3069877716049971     
 Born           1   2.0173674268117503E-002
 Born           2   2.5060533024439240E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.34729266032207     
 Born           1   1.3832277813386718E-002
 Born           2   1.1780093313234241E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1268298447267764     
 Born           1   2.0173674268121035E-002
 Born           2   2.5060533038134374E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3003677508953833     
 Born           1   1.8397688669484914E-002
 Born           2   2.2005157754880475E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2618135815915448     
 Born           1   1.8397688669343434E-002
 Born           2   2.2005157790782607E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6073554721352235     
 Born           1   1.8397688669496023E-002
 Born           2   2.2005157783760450E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3069877716048186     
 Born           1   2.0173674268133570E-002
 Born           2   2.5060533031896695E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5227022275759285     
 Born           1   1.8397688669362838E-002
 Born           2   2.2005157766796816E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6073554721290133     
 Born           1   1.8397688669344710E-002
 Born           2   2.2005157758352589E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5227020370919027     
 Born           1   2.0173674268119297E-002
 Born           2   2.5060533044777355E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3003677508955995     
 Born           1   1.8397688669489386E-002
 Born           2   2.2005157769635078E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6073554721332952     
 Born           1   1.8397688669357024E-002
 Born           2   2.2005157752584894E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2618135815936706     
 Born           1   1.8397688669493293E-002
 Born           2   2.2005157764532561E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3069877716049971     
 Born           1   2.0173674268117503E-002
 Born           2   2.5060533024439240E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.108995609856859     
 Born           1   1.4257551798379993E-002
 Born           2   1.2247923227902273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9758593505659405     
 Born           1   2.0757023370696306E-002
 Born           2   2.6023847141802448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3188910666686500     
 Born           1   1.8932911137339987E-002
 Born           2   2.2852253949163785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2389097983356878     
 Born           1   1.8932911137237697E-002
 Born           2   2.2852253939525011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6445643441037658     
 Born           1   1.8932911137360047E-002
 Born           2   2.2852253920255218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3256733362679403     
 Born           1   2.0757023370703422E-002
 Born           2   2.6023847140067918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4247671586227906     
 Born           1   1.8932911137233964E-002
 Born           2   2.2852253915158570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6445643440974402     
 Born           1   1.8932911137206777E-002
 Born           2   2.2852253943320413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4247669746725631     
 Born           1   2.0757023370684920E-002
 Born           2   2.6023847133160893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3188910666688716     
 Born           1   1.8932911137364301E-002
 Born           2   2.2852253939641752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6445643441018678     
 Born           1   1.8932911137226109E-002
 Born           2   2.2852253933004907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2389097983386894     
 Born           1   1.8932911137342957E-002
 Born           2   2.2852253934431341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3256733362681228     
 Born           1   2.0757023370706385E-002
 Born           2   2.6023847140932701E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.84586128413457     
 Born           1   1.4257551798379993E-002
 Born           2   1.2247923227902273E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3250372357593010     
 Born           1   2.0757023370696306E-002
 Born           2   2.6023847141802448E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3188910666686500     
 Born           1   1.8932911137339987E-002
 Born           2   2.2852253949163785E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2389097983356878     
 Born           1   1.8932911137237697E-002
 Born           2   2.2852253939525011E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6445643441037658     
 Born           1   1.8932911137360047E-002
 Born           2   2.2852253920255218E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3256733362679403     
 Born           1   2.0757023370703422E-002
 Born           2   2.6023847140067918E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4247671586227906     
 Born           1   1.8932911137233964E-002
 Born           2   2.2852253915158570E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6445643440974402     
 Born           1   1.8932911137206777E-002
 Born           2   2.2852253943320413E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4247669746725631     
 Born           1   2.0757023370684920E-002
 Born           2   2.6023847133160893E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3188910666688716     
 Born           1   1.8932911137364301E-002
 Born           2   2.2852253939641752E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6445643441018678     
 Born           1   1.8932911137226109E-002
 Born           2   2.2852253933004907E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2389097983386894     
 Born           1   1.8932911137342957E-002
 Born           2   2.2852253934431341E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3256733362681228     
 Born           1   2.0757023370706385E-002
 Born           2   2.6023847140932701E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.261407978945886     
 Born           1   1.4752344800974990E-002
 Born           2   1.2789853106888286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2013685769692284     
 Born           1   2.1436827253206208E-002
 Born           2   2.7139865523425743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3424787551773223     
 Born           1   1.9556532532907695E-002
 Born           2   2.3833628425674251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2623639211587676     
 Born           1   1.9556532532744371E-002
 Born           2   2.3833628412515157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6919292003024511     
 Born           1   1.9556532532907695E-002
 Born           2   2.3833628416733320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3494505146829909     
 Born           1   2.1436827253197639E-002
 Born           2   2.7139865527384304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3232966742946051     
 Born           1   1.9556532532770860E-002
 Born           2   2.3833628424288529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6919292002959905     
 Born           1   1.9556532532761857E-002
 Born           2   2.3833628427925983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3232964969699612     
 Born           1   2.1436827253205535E-002
 Born           2   2.7139865526467818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3424787551775506     
 Born           1   1.9556532532886965E-002
 Born           2   2.3833628441399845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6919292003005832     
 Born           1   1.9556532532752656E-002
 Born           2   2.3833628426542748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2623639211618478     
 Born           1   1.9556532532910183E-002
 Born           2   2.3833628434497488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3494505146831770     
 Born           1   2.1436827253190800E-002
 Born           2   2.7139865535607740E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   955.96113442399405     
 Born           1   1.4752344800974990E-002
 Born           2   1.2789853106888286E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5394676666001450     
 Born           1   2.1436827253206208E-002
 Born           2   2.7139865523425743E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3424787551773223     
 Born           1   1.9556532532907695E-002
 Born           2   2.3833628425674251E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2623639211587676     
 Born           1   1.9556532532744371E-002
 Born           2   2.3833628412515157E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6919292003024511     
 Born           1   1.9556532532907695E-002
 Born           2   2.3833628416733320E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3494505146829909     
 Born           1   2.1436827253197639E-002
 Born           2   2.7139865527384304E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3232966742946051     
 Born           1   1.9556532532770860E-002
 Born           2   2.3833628424288529E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6919292002959905     
 Born           1   1.9556532532761857E-002
 Born           2   2.3833628427925983E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3232964969699612     
 Born           1   2.1436827253205535E-002
 Born           2   2.7139865526467818E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3424787551775506     
 Born           1   1.9556532532886965E-002
 Born           2   2.3833628441399845E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6919292003005832     
 Born           1   1.9556532532752656E-002
 Born           2   2.3833628426542748E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2623639211618478     
 Born           1   1.9556532532910183E-002
 Born           2   2.3833628434497488E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3494505146831770     
 Born           1   2.1436827253190800E-002
 Born           2   2.7139865535607740E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.758556135163200     
 Born           1   1.5321325388644098E-002
 Born           2   1.3411704722593750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4331334432943557     
 Born           1   2.2219657911248306E-002
 Born           2   2.8420739983235788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3712686473721889     
 Born           1   2.0274597436331126E-002
 Born           2   2.4959976769240936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2908793392970770     
 Born           1   2.0274597436163142E-002
 Born           2   2.4959976768478281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7497271713195310     
 Born           1   2.0274597436325665E-002
 Born           2   2.4959976755076024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3784586071161367     
 Born           1   2.2219657911249392E-002
 Born           2   2.8420739984864504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2908923103060719     
 Born           1   2.0274597436172347E-002
 Born           2   2.4959976755529610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7497271713128990     
 Born           1   2.0274597436171927E-002
 Born           2   2.4959976767656527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2908898165548539     
 Born           1   2.2219657911243348E-002
 Born           2   2.8420740001790458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3712686473724203     
 Born           1   2.0274597436335060E-002
 Born           2   2.4959976765435522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7497271713176774     
 Born           1   2.0274597436158157E-002
 Born           2   2.4959976761916262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2908793393002411     
 Born           1   2.0274597436304220E-002
 Born           2   2.4959976766823226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3784586071163303     
 Born           1   2.2219657911262181E-002
 Born           2   2.8420739979192819E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.73573735193418     
 Born           1   1.5321325388644098E-002
 Born           2   1.3411704722593750E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7568441329380073     
 Born           1   2.2219657911248306E-002
 Born           2   2.8420739983235788E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3712686473721889     
 Born           1   2.0274597436331126E-002
 Born           2   2.4959976769240936E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2908793392970770     
 Born           1   2.0274597436163142E-002
 Born           2   2.4959976768478281E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7497271713195310     
 Born           1   2.0274597436325665E-002
 Born           2   2.4959976755076024E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3784586071161367     
 Born           1   2.2219657911249392E-002
 Born           2   2.8420739984864504E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2908923103060719     
 Born           1   2.0274597436172347E-002
 Born           2   2.4959976755529610E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7497271713128990     
 Born           1   2.0274597436171927E-002
 Born           2   2.4959976767656527E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2908898165548539     
 Born           1   2.2219657911243348E-002
 Born           2   2.8420740001790458E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3712686473724203     
 Born           1   2.0274597436335060E-002
 Born           2   2.4959976765435522E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7497271713176774     
 Born           1   2.0274597436158157E-002
 Born           2   2.4959976761916262E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2908793393002411     
 Born           1   2.0274597436304220E-002
 Born           2   2.4959976766823226E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3784586071163303     
 Born           1   2.2219657911262181E-002
 Born           2   2.8420739979192819E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.638604263351549     
 Born           1   1.5965337298389837E-002
 Born           2   1.4116010114429553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6656681339994099     
 Born           1   2.3106887469471774E-002
 Born           2   2.9872095444937210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4048466832793656     
 Born           1   2.1088407140448653E-002
 Born           2   2.6236263773267826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3240546621412626     
 Born           1   2.1088407140284704E-002
 Born           2   2.6236263770197213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8171298416705746     
 Born           1   2.1088407140494658E-002
 Born           2   2.6236263765848170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4122832588338294     
 Born           1   2.3106887469451234E-002
 Born           2   2.9872095452179202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3555301748299664     
 Born           1   2.1088407140304809E-002
 Born           2   2.6236263784055940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8171298416637534     
 Born           1   2.1088407140298363E-002
 Born           2   2.6236263773977664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3555259985827863     
 Born           1   2.3106887469458073E-002
 Born           2   2.9872095447122463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4048466832795987     
 Born           1   2.1088407140454089E-002
 Born           2   2.6236263778656931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8171298416687520     
 Born           1   2.1088407140291393E-002
 Born           2   2.6236263781622255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3240546621445231     
 Born           1   2.1088407140449489E-002
 Born           2   2.6236263769274388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4122832588340191     
 Born           1   2.3106887469448525E-002
 Born           2   2.9872095448351643E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.01324480131825     
 Born           1   1.5965337298389837E-002
 Born           2   1.4116010114429553E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9537418226315157     
 Born           1   2.3106887469471774E-002
 Born           2   2.9872095444937210E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4048466832793656     
 Born           1   2.1088407140448653E-002
 Born           2   2.6236263773267826E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3240546621412626     
 Born           1   2.1088407140284704E-002
 Born           2   2.6236263770197213E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8171298416705746     
 Born           1   2.1088407140494658E-002
 Born           2   2.6236263765848170E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4122832588338294     
 Born           1   2.3106887469451234E-002
 Born           2   2.9872095452179202E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3555301748299664     
 Born           1   2.1088407140304809E-002
 Born           2   2.6236263784055940E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8171298416637534     
 Born           1   2.1088407140298363E-002
 Born           2   2.6236263773977664E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3555259985827863     
 Born           1   2.3106887469458073E-002
 Born           2   2.9872095447122463E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4048466832795987     
 Born           1   2.1088407140454089E-002
 Born           2   2.6236263778656931E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8171298416687520     
 Born           1   2.1088407140291393E-002
 Born           2   2.6236263781622255E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3240546621445231     
 Born           1   2.1088407140449489E-002
 Born           2   2.6236263769274388E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4122832588340191     
 Born           1   2.3106887469448525E-002
 Born           2   2.9872095448351643E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.746743586768172     
 Born           1   1.6678194259767305E-002
 Born           2   1.4898915946478659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1974290887199803     
 Born           1   2.4090367876424754E-002
 Born           2   3.1486865687575664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4419120776642420     
 Born           1   2.1990569123457714E-002
 Born           2   2.7656307564318673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3606301564124421     
 Born           1   2.1990569123293446E-002
 Born           2   2.7656307566859148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8915322540019828     
 Born           1   2.1990569123461014E-002
 Born           2   2.7656307574572329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4496202986332092     
 Born           1   2.4090367876420903E-002
 Born           2   3.1486865695557323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4268063131582078     
 Born           1   2.1990569123291167E-002
 Born           2   2.7656307576482588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8915322539949750     
 Born           1   2.1990569123283715E-002
 Born           2   2.7656307557588498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4268002736219403     
 Born           1   2.4090367876428008E-002
 Born           2   3.1486865684039592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4419120776644849     
 Born           1   2.1990569123464639E-002
 Born           2   2.7656307568570700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8915322540002046     
 Born           1   2.1990569123269313E-002
 Born           2   2.7656307569643942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3606301564158034     
 Born           1   2.1990569123451108E-002
 Born           2   2.7656307576733486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4496202986334081     
 Born           1   2.4090367876427890E-002
 Born           2   3.1486865696734136E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.35154110883320     
 Born           1   1.6678194259767305E-002
 Born           2   1.4898915946478659E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1974290887199803     
 Born           1   2.4090367876424754E-002
 Born           2   3.1486865687575664E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4419120776642420     
 Born           1   2.1990569123457714E-002
 Born           2   2.7656307564318673E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3606301564124421     
 Born           1   2.1990569123293446E-002
 Born           2   2.7656307566859148E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8915322540019828     
 Born           1   2.1990569123461014E-002
 Born           2   2.7656307574572329E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4496202986332092     
 Born           1   2.4090367876420903E-002
 Born           2   3.1486865695557323E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4268063131582078     
 Born           1   2.1990569123291167E-002
 Born           2   2.7656307576482588E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8915322539949750     
 Born           1   2.1990569123283715E-002
 Born           2   2.7656307557588498E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4268002736219403     
 Born           1   2.4090367876428008E-002
 Born           2   3.1486865684039592E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4419120776644849     
 Born           1   2.1990569123464639E-002
 Born           2   2.7656307568570700E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8915322540002046     
 Born           1   2.1990569123269313E-002
 Born           2   2.7656307569643942E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3606301564158034     
 Born           1   2.1990569123451108E-002
 Born           2   2.7656307576733486E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4496202986334081     
 Born           1   2.4090367876427890E-002
 Born           2   3.1486865696734136E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   37.999187892768695     
 Born           1   1.7442296643867681E-002
 Born           2   1.5745817144313134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7954197679439350     
 Born           1   2.5146522078390170E-002
 Born           2   3.3236577317155688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4798668679249740     
 Born           1   2.2959590214210322E-002
 Born           2   2.9195120066109999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3980892813770116     
 Born           1   2.2959590214024776E-002
 Born           2   2.9195120062585769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9677302405242072     
 Born           1   2.2959590214193085E-002
 Born           2   2.9195120095410475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4878635223236056     
 Born           1   2.5146522078395100E-002
 Born           2   3.3236577309374999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5000032136114392     
 Born           1   2.2959590214032204E-002
 Born           2   2.9195120061999328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9677302405169863     
 Born           1   2.2959590214015568E-002
 Born           2   2.9195120063685110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4999951348695744     
 Born           1   2.5146522078400877E-002
 Born           2   3.3236577322907340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4798668679252214     
 Born           1   2.2959590214214395E-002
 Born           2   2.9195120059362135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9677302405224744     
 Born           1   2.2959590214019086E-002
 Born           2   2.9195120080177993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3980892813804742     
 Born           1   2.2959590214217427E-002
 Born           2   2.9195120067421287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4878635223238112     
 Born           1   2.5146522078405141E-002
 Born           2   3.3236577314529405E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.93345284424424     
 Born           1   1.7442296643867681E-002
 Born           2   1.5745817144313134E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7954197679439350     
 Born           1   2.5146522078390170E-002
 Born           2   3.3236577317155688E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4798668679249740     
 Born           1   2.2959590214210322E-002
 Born           2   2.9195120066109999E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3980892813770116     
 Born           1   2.2959590214024776E-002
 Born           2   2.9195120062585769E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9677302405242072     
 Born           1   2.2959590214193085E-002
 Born           2   2.9195120095410475E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4878635223236056     
 Born           1   2.5146522078395100E-002
 Born           2   3.3236577309374999E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5000032136114392     
 Born           1   2.2959590214032204E-002
 Born           2   2.9195120061999328E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9677302405169863     
 Born           1   2.2959590214015568E-002
 Born           2   2.9195120063685110E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4999951348695744     
 Born           1   2.5146522078400877E-002
 Born           2   3.3236577322907340E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4798668679252214     
 Born           1   2.2959590214214395E-002
 Born           2   2.9195120059362135E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9677302405224744     
 Born           1   2.2959590214019086E-002
 Born           2   2.9195120080177993E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3980892813804742     
 Born           1   2.2959590214217427E-002
 Born           2   2.9195120067421287E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4878635223238112     
 Born           1   2.5146522078405141E-002
 Born           2   3.3236577314529405E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   44.871578427949437     
 Born           1   1.8223782293882506E-002
 Born           2   1.6626273357686726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4393665814041343     
 Born           1   2.6229758498495397E-002
 Born           2   3.5061112711749217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5144429466955445     
 Born           1   2.3953843636359662E-002
 Born           2   3.0799907644146610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4322957948214241     
 Born           1   2.3953843636188188E-002
 Born           2   3.0799907651472307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0371726105715258     
 Born           1   2.3953843636375170E-002
 Born           2   3.0799907655155396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5227298475406132     
 Born           1   2.6229758498494425E-002
 Born           2   3.5061112719313181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5673395844171525     
 Born           1   2.3953843636176426E-002
 Born           2   3.0799907651338286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0371726105641015     
 Born           1   2.3953843636172645E-002
 Born           2   3.0799907662139941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5673293166827236     
 Born           1   2.6229758498474236E-002
 Born           2   3.5061112733664914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5144429466957945     
 Born           1   2.3953843636380683E-002
 Born           2   3.0799907663133315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0371726105698293     
 Born           1   2.3953843636174154E-002
 Born           2   3.0799907645634569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4322957948249866     
 Born           1   2.3953843636363790E-002
 Born           2   3.0799907654491153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5227298475408220     
 Born           1   2.6229758498477605E-002
 Born           2   3.5061112743419345E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.52321768854836     
 Born           1   1.8223782293882506E-002
 Born           2   1.6626273357686726E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4393665814041343     
 Born           1   2.6229758498495397E-002
 Born           2   3.5061112711749217E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5144429466955445     
 Born           1   2.3953843636359662E-002
 Born           2   3.0799907644146610E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4322957948214241     
 Born           1   2.3953843636188188E-002
 Born           2   3.0799907651472307E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0371726105715258     
 Born           1   2.3953843636375170E-002
 Born           2   3.0799907655155396E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5227298475406132     
 Born           1   2.6229758498494425E-002
 Born           2   3.5061112719313181E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5673395844171525     
 Born           1   2.3953843636176426E-002
 Born           2   3.0799907651338286E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0371726105641015     
 Born           1   2.3953843636172645E-002
 Born           2   3.0799907662139941E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5673293166827236     
 Born           1   2.6229758498474236E-002
 Born           2   3.5061112733664914E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5144429466957945     
 Born           1   2.3953843636380683E-002
 Born           2   3.0799907663133315E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0371726105698293     
 Born           1   2.3953843636174154E-002
 Born           2   3.0799907645634569E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4322957948249866     
 Born           1   2.3953843636363790E-002
 Born           2   3.0799907654491153E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5227298475408220     
 Born           1   2.6229758498477605E-002
 Born           2   3.5061112743419345E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   51.878964767856736     
 Born           1   1.8969478456416985E-002
 Born           2   1.7490258469802158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0883698640841217     
 Born           1   2.7268146514113849E-002
 Born           2   3.6860861806601318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5396371134440723     
 Born           1   2.4907592478900405E-002
 Born           2   3.2383164662436191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4574284631181298     
 Born           1   2.4907592478677867E-002
 Born           2   3.2383164692217144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0878302089077216     
 Born           1   2.4907592478878252E-002
 Born           2   3.2383164688943321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5481933201978997     
 Born           1   2.7268146514110785E-002
 Born           2   3.6860861818732063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6178326460702266     
 Born           1   2.4907592478675380E-002
 Born           2   3.2383164678164881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0878302089001233     
 Born           1   2.4907592478663691E-002
 Born           2   3.2383164683123344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6178200971992069     
 Born           1   2.7268146514107288E-002
 Born           2   3.6860861830551107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5396371134443259     
 Born           1   2.4907592478879702E-002
 Born           2   3.2383164681454432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0878302089060874     
 Born           1   2.4907592478675491E-002
 Born           2   3.2383164671299062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4574284631217700     
 Born           1   2.4907592478875126E-002
 Born           2   3.2383164678867614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5481933201981084     
 Born           1   2.7268146514106570E-002
 Born           2   3.6860861826871616E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.55644163423187     
 Born           1   1.8969478456416985E-002
 Born           2   1.7490258469802158E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0883698640841217     
 Born           1   2.7268146514113849E-002
 Born           2   3.6860861806601318E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5396371134440723     
 Born           1   2.4907592478900405E-002
 Born           2   3.2383164662436191E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4574284631181298     
 Born           1   2.4907592478677867E-002
 Born           2   3.2383164692217144E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0878302089077216     
 Born           1   2.4907592478878252E-002
 Born           2   3.2383164688943321E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5481933201978997     
 Born           1   2.7268146514110785E-002
 Born           2   3.6860861818732063E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6178326460702266     
 Born           1   2.4907592478675380E-002
 Born           2   3.2383164678164881E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0878302089001233     
 Born           1   2.4907592478663691E-002
 Born           2   3.2383164683123344E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6178200971992069     
 Born           1   2.7268146514107288E-002
 Born           2   3.6860861830551107E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5396371134443259     
 Born           1   2.4907592478879702E-002
 Born           2   3.2383164681454432E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0878302089060874     
 Born           1   2.4907592478675491E-002
 Born           2   3.2383164671299062E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4574284631217700     
 Born           1   2.4907592478875126E-002
 Born           2   3.2383164678867614E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5481933201981084     
 Born           1   2.7268146514106570E-002
 Born           2   3.6860861826871616E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.280817545963444     
 Born           1   1.9609821828706398E-002
 Born           2   1.8269782495707479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6798260050499998     
 Born           1   2.8166828801945744E-002
 Born           2   3.8499089862152853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5483743174022044     
 Born           1   2.5734077149518461E-002
 Born           2   3.3824737238942820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4666209589231998     
 Born           1   2.5734077149293804E-002
 Born           2   3.3824737245371699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1055238669700538     
 Born           1   2.5734077149490726E-002
 Born           2   3.3824737249266966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5571498224510312     
 Born           1   2.8166828801936238E-002
 Born           2   3.8499089878237602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6384865292000450     
 Born           1   2.5734077149294855E-002
 Born           2   3.3824737241482604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1055238669623417     
 Born           1   2.5734077149282237E-002
 Born           2   3.3824737244385034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6384717023989142     
 Born           1   2.8166828801941612E-002
 Born           2   3.8499089879868148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5483743174024549     
 Born           1   2.5734077149504347E-002
 Born           2   3.3824737249793028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1055238669684933     
 Born           1   2.5734077149289755E-002
 Born           2   3.3824737242173268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4666209589268879     
 Born           1   2.5734077149526115E-002
 Born           2   3.3824737236593998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5571498224512430     
 Born           1   2.8166828801940175E-002
 Born           2   3.8499089874397928E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.46294373794785     
 Born           1   1.9609821828706398E-002
 Born           2   1.8269782495707479E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6798260050499998     
 Born           1   2.8166828801945744E-002
 Born           2   3.8499089862152853E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5483743174022044     
 Born           1   2.5734077149518461E-002
 Born           2   3.3824737238942820E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4666209589231998     
 Born           1   2.5734077149293804E-002
 Born           2   3.3824737245371699E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1055238669700538     
 Born           1   2.5734077149490726E-002
 Born           2   3.3824737249266966E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5571498224510312     
 Born           1   2.8166828801936238E-002
 Born           2   3.8499089878237602E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6384865292000450     
 Born           1   2.5734077149294855E-002
 Born           2   3.3824737241482604E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1055238669623417     
 Born           1   2.5734077149282237E-002
 Born           2   3.3824737244385034E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6384717023989142     
 Born           1   2.8166828801941612E-002
 Born           2   3.8499089879868148E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5483743174024549     
 Born           1   2.5734077149504347E-002
 Born           2   3.3824737249793028E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1055238669684933     
 Born           1   2.5734077149289755E-002
 Born           2   3.3824737242173268E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4666209589268879     
 Born           1   2.5734077149526115E-002
 Born           2   3.3824737236593998E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5571498224512430     
 Born           1   2.8166828801940175E-002
 Born           2   3.8499089874397928E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.073644025878444     
 Born           1   2.0071994808770838E-002
 Born           2   1.8890394371094717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1396681838037264     
 Born           1   2.8824989758007950E-002
 Born           2   3.9823606713208341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5342250259585892     
 Born           1   2.6340998519170586E-002
 Born           2   3.4990845685284857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4536241835360766     
 Born           1   2.6340998518950515E-002
 Born           2   3.4990845675950276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0773647767749308     
 Born           1   2.6340998519173226E-002
 Born           2   3.4990845679022729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5431400778805879     
 Born           1   2.8824989757999155E-002
 Born           2   3.9823606723914383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6174130075386337     
 Born           1   2.6340998518961687E-002
 Born           2   3.4990845668639562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0773647767671779     
 Born           1   2.6340998518952097E-002
 Born           2   3.4990845677058758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6173960329521710     
 Born           1   2.8824989758000418E-002
 Born           2   3.9823606713274958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5342250259588375     
 Born           1   2.6340998519179922E-002
 Born           2   3.4990845684702539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0773647767734538     
 Born           1   2.6340998518950959E-002
 Born           2   3.4990845676924568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4536241835397572     
 Born           1   2.6340998519179416E-002
 Born           2   3.4990845685359267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5431400778807971     
 Born           1   2.8824989758005789E-002
 Born           2   3.9823606720538029E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.24612687696981     
 Born           1   2.0071994808770838E-002
 Born           2   1.8890394371094717E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1396681838037264     
 Born           1   2.8824989758007950E-002
 Born           2   3.9823606713208341E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5342250259585892     
 Born           1   2.6340998519170586E-002
 Born           2   3.4990845685284857E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4536241835360766     
 Born           1   2.6340998518950515E-002
 Born           2   3.4990845675950276E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0773647767749308     
 Born           1   2.6340998519173226E-002
 Born           2   3.4990845679022729E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5431400778805879     
 Born           1   2.8824989757999155E-002
 Born           2   3.9823606723914383E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6174130075386337     
 Born           1   2.6340998518961687E-002
 Born           2   3.4990845668639562E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0773647767671779     
 Born           1   2.6340998518952097E-002
 Born           2   3.4990845677058758E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6173960329521710     
 Born           1   2.8824989758000418E-002
 Born           2   3.9823606713274958E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5342250259588375     
 Born           1   2.6340998519179922E-002
 Born           2   3.4990845684702539E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0773647767734538     
 Born           1   2.6340998518950959E-002
 Born           2   3.4990845676924568E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4536241835397572     
 Born           1   2.6340998519179416E-002
 Born           2   3.4990845685359267E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5431400778807971     
 Born           1   2.8824989758005789E-002
 Born           2   3.9823606720538029E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.315257756198960     
 Born           1   2.0302554178046474E-002
 Born           2   1.9292701685357772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4058922593518073     
 Born           1   2.9166073731654914E-002
 Born           2   4.0708972944114405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4938866432844247     
 Born           1   2.6658138766904319E-002
 Born           2   3.5771163730375707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4152119961397207     
 Born           1   2.6658138766688870E-002
 Born           2   3.5771163727244687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9967267776604984     
 Born           1   2.6658138766923922E-002
 Born           2   3.5771163729974532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5028405195114711     
 Born           1   2.9166073731659303E-002
 Born           2   4.0708972942729892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5483714368872503     
 Born           1   2.6658138766680418E-002
 Born           2   3.5771163719348883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9967267776527979     
 Born           1   2.6658138766671020E-002
 Born           2   3.5771163725819530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5483525786493306     
 Born           1   2.9166073731653072E-002
 Born           2   4.0708972948689230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4938866432846636     
 Born           1   2.6658138766897602E-002
 Born           2   3.5771163736532437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9967267776591271     
 Born           1   2.6658138766677157E-002
 Born           2   3.5771163721329734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4152119961433476     
 Born           1   2.6658138766901408E-002
 Born           2   3.5771163736708694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5028405195116732     
 Born           1   2.9166073731656399E-002
 Born           2   4.0708972944528604E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.13243371525334     
 Born           1   2.0302554178046474E-002
 Born           2   1.9292701685357772E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4058922593518073     
 Born           1   2.9166073731654914E-002
 Born           2   4.0708972944114405E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4938866432844247     
 Born           1   2.6658138766904319E-002
 Born           2   3.5771163730375707E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4152119961397207     
 Born           1   2.6658138766688870E-002
 Born           2   3.5771163727244687E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9967267776604984     
 Born           1   2.6658138766923922E-002
 Born           2   3.5771163729974532E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5028405195114711     
 Born           1   2.9166073731659303E-002
 Born           2   4.0708972942729892E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5483714368872503     
 Born           1   2.6658138766680418E-002
 Born           2   3.5771163719348883E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9967267776527979     
 Born           1   2.6658138766671020E-002
 Born           2   3.5771163725819530E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5483525786493306     
 Born           1   2.9166073731653072E-002
 Born           2   4.0708972948689230E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4938866432846636     
 Born           1   2.6658138766897602E-002
 Born           2   3.5771163736532437E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9967267776591271     
 Born           1   2.6658138766677157E-002
 Born           2   3.5771163721329734E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4152119961433476     
 Born           1   2.6658138766901408E-002
 Born           2   3.5771163736708694E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5028405195116732     
 Born           1   2.9166073731656399E-002
 Born           2   4.0708972944528604E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.438091866796782     
 Born           1   2.0289551090236255E-002
 Born           2   1.9454968609035664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4553090297783307     
 Born           1   2.9168713492422421E-002
 Born           2   4.1102915311740105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4292086966489452     
 Born           1   2.6665673746057154E-002
 Born           2   3.6119618648076903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3531488992229104     
 Born           1   2.6665673745820725E-002
 Born           2   3.6119618652129333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8673058944054270     
 Born           1   2.6665673746058719E-002
 Born           2   3.6119618644603397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4380976419066465     
 Born           1   2.9168713492423830E-002
 Born           2   4.1102915323691964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4345082709733390     
 Born           1   2.6665673745827411E-002
 Born           2   3.6119618641572592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8673058943978731     
 Born           1   2.6665673745820115E-002
 Born           2   3.6119618639753815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4344878966950851     
 Born           1   2.9168713492434373E-002
 Born           2   4.1102915306839390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4292086966491695     
 Born           1   2.6665673746059267E-002
 Born           2   3.6119618650471865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8673058944041605     
 Born           1   2.6665673745820594E-002
 Born           2   3.6119618639885790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3531488992264382     
 Born           1   2.6665673746062133E-002
 Born           2   3.6119618642266820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4380976419068410     
 Born           1   2.9168713492432156E-002
 Born           2   4.1102915315488470E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.88347971865846     
 Born           1   2.0289551090236255E-002
 Born           2   1.9454968609035664E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4553090297783307     
 Born           1   2.9168713492422421E-002
 Born           2   4.1102915311740105E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4292086966489452     
 Born           1   2.6665673746057154E-002
 Born           2   3.6119618648076903E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3531488992229104     
 Born           1   2.6665673745820725E-002
 Born           2   3.6119618652129333E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8673058944054270     
 Born           1   2.6665673746058719E-002
 Born           2   3.6119618644603397E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4380976419066465     
 Born           1   2.9168713492423830E-002
 Born           2   4.1102915323691964E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4345082709733390     
 Born           1   2.6665673745827411E-002
 Born           2   3.6119618641572592E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8673058943978731     
 Born           1   2.6665673745820115E-002
 Born           2   3.6119618639753815E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4344878966950851     
 Born           1   2.9168713492434373E-002
 Born           2   4.1102915306839390E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4292086966491695     
 Born           1   2.6665673746059267E-002
 Born           2   3.6119618650471865E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8673058944041605     
 Born           1   2.6665673745820594E-002
 Born           2   3.6119618639885790E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3531488992264382     
 Born           1   2.6665673746062133E-002
 Born           2   3.6119618642266820E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4380976419068410     
 Born           1   2.9168713492432156E-002
 Born           2   4.1102915315488470E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.483620092746030     
 Born           1   2.0069771387317893E-002
 Born           2   1.9402624332899749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3922004943260866     
 Born           1   2.8878911378918275E-002
 Born           2   4.1048824277343420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3473133537304132     
 Born           1   2.6405379187363263E-002
 Born           2   3.6074195338014292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2743141687809065     
 Born           1   2.6405379187133822E-002
 Born           2   3.6074195328522800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7033643337032522     
 Born           1   2.6405379187366372E-002
 Born           2   3.6074195331408567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3560514809155477     
 Born           1   2.8878911378932726E-002
 Born           2   4.1048824268606560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2886365273820637     
 Born           1   2.6405379187124958E-002
 Born           2   3.6074195330692092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7033643336959035     
 Born           1   2.6405379187124819E-002
 Born           2   3.6074195331733116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2886150462240993     
 Born           1   2.8878911378926501E-002
 Born           2   4.1048824279941121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3473133537306228     
 Born           1   2.6405379187363284E-002
 Born           2   3.6074195330027977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7033643337020914     
 Born           1   2.6405379187124493E-002
 Born           2   3.6074195335534911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2743141687843065     
 Born           1   2.6405379187345104E-002
 Born           2   3.6074195333573827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3560514809157334     
 Born           1   2.8878911378924531E-002
 Born           2   4.1048824271195404E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.45176396711190     
 Born           1   2.0069771387317893E-002
 Born           2   1.9402624332899749E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3922004943260866     
 Born           1   2.8878911378918275E-002
 Born           2   4.1048824277343420E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3473133537304132     
 Born           1   2.6405379187363263E-002
 Born           2   3.6074195338014292E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2743141687809065     
 Born           1   2.6405379187133822E-002
 Born           2   3.6074195328522800E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7033643337032522     
 Born           1   2.6405379187366372E-002
 Born           2   3.6074195331408567E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3560514809155477     
 Born           1   2.8878911378932726E-002
 Born           2   4.1048824268606560E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2886365273820637     
 Born           1   2.6405379187124958E-002
 Born           2   3.6074195330692092E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7033643336959035     
 Born           1   2.6405379187124819E-002
 Born           2   3.6074195331733116E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2886150462240993     
 Born           1   2.8878911378926501E-002
 Born           2   4.1048824279941121E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3473133537306228     
 Born           1   2.6405379187363284E-002
 Born           2   3.6074195330027977E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7033643337020914     
 Born           1   2.6405379187124493E-002
 Born           2   3.6074195335534911E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2743141687843065     
 Born           1   2.6405379187345104E-002
 Born           2   3.6074195333573827E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3560514809157334     
 Born           1   2.8878911378924531E-002
 Born           2   4.1048824271195404E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.055721744476124     
 Born           1   1.9715741367095814E-002
 Born           2   1.9198123363305467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2229358040384994     
 Born           1   2.8394559069594046E-002
 Born           2   4.0668910176431712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2585529749800579     
 Born           1   2.5966543716739739E-002
 Born           2   3.5742172151206414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1887279931421122     
 Born           1   2.5966543716514984E-002
 Born           2   3.5742172148347658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5256400217888135     
 Born           1   2.5966543716727901E-002
 Born           2   3.5742172164120245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2670875994912856     
 Born           1   2.8394559069588873E-002
 Born           2   4.0668910176235898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1295509260022660     
 Born           1   2.5966543716498529E-002
 Born           2   3.5742172160025389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5256400217817170     
 Born           1   2.5966543716490820E-002
 Born           2   3.5742172149956119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1295287202491409     
 Born           1   2.8394559069592474E-002
 Born           2   4.0668910177662254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2585529749802564     
 Born           1   2.5966543716738618E-002
 Born           2   3.5742172156283848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5256400217877522     
 Born           1   2.5966543716482906E-002
 Born           2   3.5742172157923792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1887279931453616     
 Born           1   2.5966543716720056E-002
 Born           2   3.5742172163748059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2670875994914583     
 Born           1   2.8394559069592259E-002
 Born           2   4.0668910165451644E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   670.12882427443481     
 Born           1   1.9715741367095814E-002
 Born           2   1.9198123363305467E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2229358040384994     
 Born           1   2.8394559069594046E-002
 Born           2   4.0668910176431712E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2585529749800579     
 Born           1   2.5966543716739739E-002
 Born           2   3.5742172151206414E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1887279931421122     
 Born           1   2.5966543716514984E-002
 Born           2   3.5742172148347658E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5256400217888135     
 Born           1   2.5966543716727901E-002
 Born           2   3.5742172164120245E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2670875994912856     
 Born           1   2.8394559069588873E-002
 Born           2   4.0668910176235898E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1295509260022660     
 Born           1   2.5966543716498529E-002
 Born           2   3.5742172160025389E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5256400217817170     
 Born           1   2.5966543716490820E-002
 Born           2   3.5742172149956119E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1295287202491409     
 Born           1   2.8394559069592474E-002
 Born           2   4.0668910177662254E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2585529749802564     
 Born           1   2.5966543716738618E-002
 Born           2   3.5742172156283848E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5256400217877522     
 Born           1   2.5966543716482906E-002
 Born           2   3.5742172157923792E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1887279931453616     
 Born           1   2.5966543716720056E-002
 Born           2   3.5742172163748059E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2670875994914583     
 Born           1   2.8394559069592259E-002
 Born           2   4.0668910165451644E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.029243866463638     
 Born           1   1.9311905911924755E-002
 Born           2   1.8918955329903608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9822378352648009     
 Born           1   2.7833367652956954E-002
 Born           2   4.0121010827708180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1736125881708284     
 Born           1   2.5456676252907186E-002
 Born           2   3.5262184531643928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1067442342385938     
 Born           1   2.5456676252670361E-002
 Born           2   3.5262184537905446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3555412797019777     
 Born           1   2.5456676252891535E-002
 Born           2   3.5262184540167519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1819292886672650     
 Born           1   2.7833367652960475E-002
 Born           2   4.0121010831010626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9767443010035088     
 Born           1   2.5456676252668314E-002
 Born           2   3.5262184545980564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3555412796951094     
 Born           1   2.5456676252652057E-002
 Born           2   3.5262184546576726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9767216771217959     
 Born           1   2.7833367652942236E-002
 Born           2   4.0121010840616651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1736125881710091     
 Born           1   2.5456676252889814E-002
 Born           2   3.5262184546721033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3555412797009971     
 Born           1   2.5456676252658413E-002
 Born           2   3.5262184546880736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1067442342417158     
 Born           1   2.5456676252902287E-002
 Born           2   3.5262184527979433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1819292886674337     
 Born           1   2.7833367652963160E-002
 Born           2   4.0121010830725969E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.71118528770364     
 Born           1   1.9311905911924755E-002
 Born           2   1.8918955329903608E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9822378352648009     
 Born           1   2.7833367652956954E-002
 Born           2   4.0121010827708180E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1736125881708284     
 Born           1   2.5456676252907186E-002
 Born           2   3.5262184531643928E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1067442342385938     
 Born           1   2.5456676252670361E-002
 Born           2   3.5262184537905446E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3555412797019777     
 Born           1   2.5456676252891535E-002
 Born           2   3.5262184540167519E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1819292886672650     
 Born           1   2.7833367652960475E-002
 Born           2   4.0121010831010626E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9767443010035088     
 Born           1   2.5456676252668314E-002
 Born           2   3.5262184545980564E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3555412796951094     
 Born           1   2.5456676252652057E-002
 Born           2   3.5262184546576726E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9767216771217959     
 Born           1   2.7833367652942236E-002
 Born           2   4.0121010840616651E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1736125881710091     
 Born           1   2.5456676252889814E-002
 Born           2   3.5262184546721033E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3555412797009971     
 Born           1   2.5456676252658413E-002
 Born           2   3.5262184546880736E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1067442342417158     
 Born           1   2.5456676252902287E-002
 Born           2   3.5262184527979433E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1819292886674337     
 Born           1   2.7833367652963160E-002
 Born           2   4.0121010830725969E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.223564061953311     
 Born           1   1.8934127230304548E-002
 Born           2   1.8637344508532692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7382400851519915     
 Born           1   2.7303517422026743E-002
 Born           2   3.9556034239857062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1013485712718607     
 Born           1   2.4974657785905279E-002
 Born           2   3.4766823230996175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0369525583924410     
 Born           1   2.4974657785681292E-002
 Born           2   3.4766823230505072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2108152218877812     
 Born           1   2.4974657785903177E-002
 Born           2   3.4766823238276118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1094672832611798     
 Born           1   2.7303517422031093E-002
 Born           2   3.9556034233838643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8464356902690078     
 Born           1   2.4974657785684660E-002
 Born           2   3.4766823226447194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2108152218811092     
 Born           1   2.4974657785665721E-002
 Born           2   3.4766823229460368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8464128602141781     
 Born           1   2.7303517422029341E-002
 Born           2   3.9556034240594584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1013485712720392     
 Born           1   2.4974657785904898E-002
 Born           2   3.4766823232716119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2108152218868673     
 Born           1   2.4974657785664375E-002
 Born           2   3.4766823233200683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0369525583954489     
 Born           1   2.4974657785910872E-002
 Born           2   3.4766823228317341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1094672832613370     
 Born           1   2.7303517422034084E-002
 Born           2   3.9556034232601697E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   610.09259562887928     
 Born           1   1.8934127230304548E-002
 Born           2   1.8637344508532692E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7382400851519915     
 Born           1   2.7303517422026743E-002
 Born           2   3.9556034239857062E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1013485712718607     
 Born           1   2.4974657785905279E-002
 Born           2   3.4766823230996175E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0369525583924410     
 Born           1   2.4974657785681292E-002
 Born           2   3.4766823230505072E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2108152218877812     
 Born           1   2.4974657785903177E-002
 Born           2   3.4766823238276118E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1094672832611798     
 Born           1   2.7303517422031093E-002
 Born           2   3.9556034233838643E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8464356902690078     
 Born           1   2.4974657785684660E-002
 Born           2   3.4766823226447194E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2108152218811092     
 Born           1   2.4974657785665721E-002
 Born           2   3.4766823229460368E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8464128602141781     
 Born           1   2.7303517422029341E-002
 Born           2   3.9556034240594584E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1013485712720392     
 Born           1   2.4974657785904898E-002
 Born           2   3.4766823232716119E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2108152218868673     
 Born           1   2.4974657785664375E-002
 Born           2   3.4766823233200683E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0369525583954489     
 Born           1   2.4974657785910872E-002
 Born           2   3.4766823228317341E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1094672832613370     
 Born           1   2.7303517422034084E-002
 Born           2   3.9556034232601697E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.212269469027031     
 Born           1   1.8639465638138713E-002
 Born           2   1.8409128476576369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5413148755927413     
 Born           1   2.6887841040682266E-002
 Born           2   3.9092893522415031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0479756738498778     
 Born           1   2.4596244840122350E-002
 Born           2   3.4360590981471439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9853858154269708     
 Born           1   2.4596244839899188E-002
 Born           2   3.4360590979049866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1039172482135191     
 Born           1   2.4596244840129521E-002
 Born           2   3.4360590976780780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0559422323669585     
 Born           1   2.6887841040678907E-002
 Born           2   3.9092893541533839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7500485121010438     
 Born           1   2.4596244839894775E-002
 Born           2   3.4360590978009866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1039172482070168     
 Born           1   2.4596244839887378E-002
 Born           2   3.4360590972019710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7500256001441747     
 Born           1   2.6887841040694131E-002
 Born           2   3.9092893526447898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0479756738500412     
 Born           1   2.4596244840124151E-002
 Born           2   3.4360590969791403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1039172482126682     
 Born           1   2.4596244839884485E-002
 Born           2   3.4360590975256155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9853858154299100     
 Born           1   2.4596244840126281E-002
 Born           2   3.4360590971218782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0559422323671184     
 Born           1   2.6887841040681069E-002
 Born           2   3.9092893531111031E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.30399752627329     
 Born           1   1.8639465638138713E-002
 Born           2   1.8409128476576369E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5413148755927413     
 Born           1   2.6887841040682266E-002
 Born           2   3.9092893522415031E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0479756738498778     
 Born           1   2.4596244840122350E-002
 Born           2   3.4360590981471439E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9853858154269708     
 Born           1   2.4596244839899188E-002
 Born           2   3.4360590979049866E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1039172482135191     
 Born           1   2.4596244840129521E-002
 Born           2   3.4360590976780780E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0559422323669585     
 Born           1   2.6887841040678907E-002
 Born           2   3.9092893541533839E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7500485121010438     
 Born           1   2.4596244839894775E-002
 Born           2   3.4360590978009866E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1039172482070168     
 Born           1   2.4596244839887378E-002
 Born           2   3.4360590972019710E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7500256001441747     
 Born           1   2.6887841040694131E-002
 Born           2   3.9092893526447898E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0479756738500412     
 Born           1   2.4596244840124151E-002
 Born           2   3.4360590969791403E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1039172482126682     
 Born           1   2.4596244839884485E-002
 Born           2   3.4360590975256155E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9853858154299100     
 Born           1   2.4596244840126281E-002
 Born           2   3.4360590971218782E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0559422323671184     
 Born           1   2.6887841040681069E-002
 Born           2   3.9092893531111031E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.296549436428297     
 Born           1   1.8464634326353972E-002
 Born           2   1.8271045386761866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4227763775759179     
 Born           1   2.6640376177490821E-002
 Born           2   3.8810959796785570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0172394725347842     
 Born           1   2.4370882460051962E-002
 Born           2   3.4113252247206179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9556831561981396     
 Born           1   2.4370882459820525E-002
 Born           2   3.4113252245765715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0423552188195400     
 Born           1   2.4370882460037758E-002
 Born           2   3.4113252248736049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0251164186626975     
 Born           1   2.6640376177492077E-002
 Born           2   3.8810959806907505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6944933064543717     
 Born           1   2.4370882459821226E-002
 Born           2   3.4113252248116123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0423552188131184     
 Born           1   2.4370882459805999E-002
 Born           2   3.4113252249966483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6944703709819446     
 Born           1   2.6640376177487064E-002
 Born           2   3.8810959804973648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0172394725349538     
 Born           1   2.4370882460038910E-002
 Born           2   3.4113252260291672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0423552188187006     
 Born           1   2.4370882459803213E-002
 Born           2   3.4113252252791819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9556831562010268     
 Born           1   2.4370882460033789E-002
 Born           2   3.4113252250447049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0251164186628450     
 Born           1   2.6640376177480531E-002
 Born           2   3.8810959811580532E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.78183206615552     
 Born           1   1.8464634326353972E-002
 Born           2   1.8271045386761866E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.4227763775759179     
 Born           1   2.6640376177490821E-002
 Born           2   3.8810959796785570E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0172394725347842     
 Born           1   2.4370882460051962E-002
 Born           2   3.4113252247206179E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9556831561981396     
 Born           1   2.4370882459820525E-002
 Born           2   3.4113252245765715E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0423552188195400     
 Born           1   2.4370882460037758E-002
 Born           2   3.4113252248736049E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0251164186626975     
 Born           1   2.6640376177492077E-002
 Born           2   3.8810959806907505E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6944933064543717     
 Born           1   2.4370882459821226E-002
 Born           2   3.4113252248116123E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0423552188131184     
 Born           1   2.4370882459805999E-002
 Born           2   3.4113252249966483E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6944703709819446     
 Born           1   2.6640376177487064E-002
 Born           2   3.8810959804973648E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0172394725349538     
 Born           1   2.4370882460038910E-002
 Born           2   3.4113252260291672E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0423552188187006     
 Born           1   2.4370882459803213E-002
 Born           2   3.4113252252791819E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9556831562010268     
 Born           1   2.4370882460033789E-002
 Born           2   3.4113252250447049E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0251164186628450     
 Born           1   2.6640376177480531E-002
 Born           2   3.8810959811580532E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.118758847864406     
 Born           1   1.7749927601763756E-002
 Born           2   1.7691137813188572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9315541679648049     
 Born           1   2.5623413427564568E-002
 Born           2   3.7616466529066071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8969512635366361     
 Born           1   2.3444279036516791E-002
 Born           2   3.3065060413012046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8394004543791631     
 Born           1   2.3444279036305755E-002
 Born           2   3.3065060411354843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8014158950101016     
 Born           1   2.3444279036522481E-002
 Born           2   3.3065060404619758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9044653592802678     
 Born           1   2.5623413427569765E-002
 Born           2   3.7616466537297862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4767822953330159     
 Born           1   2.3444279036298185E-002
 Born           2   3.3065060414391801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8014158950040309     
 Born           1   2.3444279036292481E-002
 Born           2   3.3065060417980219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4767594120518734     
 Born           1   2.5623413427567354E-002
 Born           2   3.7616466528341932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8969512635367884     
 Born           1   2.3444279036522075E-002
 Born           2   3.3065060410774550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8014158950093555     
 Born           1   2.3444279036292665E-002
 Born           2   3.3065060409257237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8394004543818767     
 Born           1   2.3444279036517388E-002
 Born           2   3.3065060412812586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9044653592804126     
 Born           1   2.5623413427562584E-002
 Born           2   3.7616466540924085E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.45673739111794     
 Born           1   1.7749927601763756E-002
 Born           2   1.7691137813188572E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.9315541679648049     
 Born           1   2.5623413427564568E-002
 Born           2   3.7616466529066071E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8969512635366361     
 Born           1   2.3444279036516791E-002
 Born           2   3.3065060413012046E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8394004543791631     
 Born           1   2.3444279036305755E-002
 Born           2   3.3065060411354843E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8014158950101016     
 Born           1   2.3444279036522481E-002
 Born           2   3.3065060404619758E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9044653592802678     
 Born           1   2.5623413427569765E-002
 Born           2   3.7616466537297862E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4767822953330159     
 Born           1   2.3444279036298185E-002
 Born           2   3.3065060414391801E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8014158950040309     
 Born           1   2.3444279036292481E-002
 Born           2   3.3065060417980219E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4767594120518734     
 Born           1   2.5623413427567354E-002
 Born           2   3.7616466528341932E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8969512635367884     
 Born           1   2.3444279036522075E-002
 Born           2   3.3065060410774550E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8014158950093555     
 Born           1   2.3444279036292665E-002
 Born           2   3.3065060409257237E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8394004543818767     
 Born           1   2.3444279036517388E-002
 Born           2   3.3065060412812586E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9044653592804126     
 Born           1   2.5623413427562584E-002
 Born           2   3.7616466540924085E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.69655487914089     
 Born           1   1.5094317203383981E-002
 Born           2   1.5412324133919599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1340940782852718     
 Born           1   2.1794097946791820E-002
 Born           2   3.2828325957583941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4937078914244462     
 Born           1   1.9951387339076376E-002
 Born           2   2.8861234347852163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4492456873824240     
 Born           1   1.9951387338883676E-002
 Born           2   2.8861234347363248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9936005215367301     
 Born           1   1.9951387339062623E-002
 Born           2   2.8861234358987102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4998935541644240     
 Born           1   2.1794097946798440E-002
 Born           2   3.2828325954197571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7442961539256134     
 Born           1   1.9951387338876757E-002
 Born           2   2.8861234354609693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9936005215318446     
 Born           1   1.9951387338875932E-002
 Born           2   2.8861234347928667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7442747722971208     
 Born           1   2.1794097946792372E-002
 Born           2   3.2828325958213639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4937078914245607     
 Born           1   1.9951387339073898E-002
 Born           2   2.8861234355072746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9936005215362642     
 Born           1   1.9951387338877160E-002
 Born           2   2.8861234345182782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4492456873845707     
 Born           1   1.9951387339071341E-002
 Born           2   2.8861234347293585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4998935541645357     
 Born           1   2.1794097946791078E-002
 Born           2   3.2828325956586664E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.52117883390162     
 Born           1   1.5094317203383981E-002
 Born           2   1.5412324133919599E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1340940782852718     
 Born           1   2.1794097946791820E-002
 Born           2   3.2828325957583941E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4937078914244462     
 Born           1   1.9951387339076376E-002
 Born           2   2.8861234347852163E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4492456873824240     
 Born           1   1.9951387338883676E-002
 Born           2   2.8861234347363248E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9936005215367301     
 Born           1   1.9951387339062623E-002
 Born           2   2.8861234358987102E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4998935541644240     
 Born           1   2.1794097946798440E-002
 Born           2   3.2828325954197571E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7442961539256134     
 Born           1   1.9951387338876757E-002
 Born           2   2.8861234354609693E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9936005215318446     
 Born           1   1.9951387338875932E-002
 Born           2   2.8861234347928667E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7442747722971208     
 Born           1   2.1794097946792372E-002
 Born           2   3.2828325958213639E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4937078914245607     
 Born           1   1.9951387339073898E-002
 Born           2   2.8861234355072746E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9936005215362642     
 Born           1   1.9951387338877160E-002
 Born           2   2.8861234345182782E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4492456873845707     
 Born           1   1.9951387339071341E-002
 Born           2   2.8861234347293585E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4998935541645357     
 Born           1   2.1794097946791078E-002
 Born           2   3.2828325956586664E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.018106534317511     
 Born           1   1.2472713382328632E-002
 Born           2   1.3059927532866586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5659045074510471     
 Born           1   1.7969121765325606E-002
 Born           2   2.7804619798086938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1352628506046094     
 Born           1   1.6459269733285826E-002
 Born           2   2.4448929205858671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1020987421287065     
 Born           1   1.6459269733127092E-002
 Born           2   2.4448929204337627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2753967520426128     
 Born           1   1.6459269733287946E-002
 Born           2   2.4448929202169680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1401350619329291     
 Born           1   1.7969121765320176E-002
 Born           2   2.7804619810112746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0901601274168038     
 Born           1   1.6459269733122214E-002
 Born           2   2.4448929200962231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2753967520388225     
 Born           1   1.6459269733118540E-002
 Born           2   2.4448929201400652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0901416387369607     
 Born           1   1.7969121765325082E-002
 Born           2   2.7804619804186196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1352628506046929     
 Born           1   1.6459269733285299E-002
 Born           2   2.4448929210174463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2753967520423291     
 Born           1   1.6459269733121212E-002
 Born           2   2.4448929206827399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1020987421303639     
 Born           1   1.6459269733288470E-002
 Born           2   2.4448929204152259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1401350619330153     
 Born           1   1.7969121765317033E-002
 Born           2   2.7804619807891162E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.68497940858873     
 Born           1   1.2472713382328632E-002
 Born           2   1.3059927532866586E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5659045074510471     
 Born           1   1.7969121765325606E-002
 Born           2   2.7804619798086938E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1352628506046094     
 Born           1   1.6459269733285826E-002
 Born           2   2.4448929205858671E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1020987421287065     
 Born           1   1.6459269733127092E-002
 Born           2   2.4448929204337627E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2753967520426128     
 Born           1   1.6459269733287946E-002
 Born           2   2.4448929202169680E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1401350619329291     
 Born           1   1.7969121765320176E-002
 Born           2   2.7804619810112746E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0901601274168038     
 Born           1   1.6459269733122214E-002
 Born           2   2.4448929200962231E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2753967520388225     
 Born           1   1.6459269733118540E-002
 Born           2   2.4448929201400652E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0901416387369607     
 Born           1   1.7969121765325082E-002
 Born           2   2.7804619804186196E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1352628506046929     
 Born           1   1.6459269733285299E-002
 Born           2   2.4448929210174463E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2753967520423291     
 Born           1   1.6459269733121212E-002
 Born           2   2.4448929206827399E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1020987421303639     
 Born           1   1.6459269733288470E-002
 Born           2   2.4448929204152259E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1401350619330153     
 Born           1   1.7969121765317033E-002
 Born           2   2.7804619807891162E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.618284734581653     
 Born           1   1.2374724568549522E-002
 Born           2   1.3060570406793939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7276295418272340     
 Born           1   1.7823580407826504E-002
 Born           2   2.7816909963864469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0756679302530681     
 Born           1   1.6329259876921350E-002
 Born           2   2.4461122333286664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0444713967877763     
 Born           1   1.6329259876758203E-002
 Born           2   2.4461122338299581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1561427562447819     
 Born           1   1.6329259876919574E-002
 Born           2   2.4461122338909973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0804760237113669     
 Born           1   1.7823580407841877E-002
 Born           2   2.7816909954608940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0036209188585099     
 Born           1   1.6329259876751243E-002
 Born           2   2.4461122334158877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1561427562410707     
 Born           1   1.6329259876749380E-002
 Born           2   2.4461122334545487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0036208531874156     
 Born           1   1.7823580407833606E-002
 Born           2   2.7816909961428913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0756679302531429     
 Born           1   1.6329259876920747E-002
 Born           2   2.4461122330705985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1561427562445910     
 Born           1   1.6329259876754178E-002
 Born           2   2.4461122334444338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0444713967893824     
 Born           1   1.6329259876917693E-002
 Born           2   2.4461122337357203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0804760237114464     
 Born           1   1.7823580407838234E-002
 Born           2   2.7816909961910763E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.07896321624378     
 Born           1   1.2374724568549522E-002
 Born           2   1.3060570406793939E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7276295418272340     
 Born           1   1.7823580407826504E-002
 Born           2   2.7816909963864469E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0756679302530681     
 Born           1   1.6329259876921350E-002
 Born           2   2.4461122333286664E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0444713967877763     
 Born           1   1.6329259876758203E-002
 Born           2   2.4461122338299581E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1561427562447819     
 Born           1   1.6329259876919574E-002
 Born           2   2.4461122338909973E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0804760237113669     
 Born           1   1.7823580407841877E-002
 Born           2   2.7816909954608940E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0036209188585099     
 Born           1   1.6329259876751243E-002
 Born           2   2.4461122334158877E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1561427562410707     
 Born           1   1.6329259876749380E-002
 Born           2   2.4461122334545487E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0036208531874156     
 Born           1   1.7823580407833606E-002
 Born           2   2.7816909961428913E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0756679302531429     
 Born           1   1.6329259876920747E-002
 Born           2   2.4461122330705985E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1561427562445910     
 Born           1   1.6329259876754178E-002
 Born           2   2.4461122334444338E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0444713967893824     
 Born           1   1.6329259876917693E-002
 Born           2   2.4461122337357203E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0804760237114464     
 Born           1   1.7823580407838234E-002
 Born           2   2.7816909961910763E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.388796100419945     
 Born           1   1.3339503639467922E-002
 Born           2   1.4131488296523462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7879068932855846     
 Born           1   1.9239883170513179E-002
 Born           2   3.0151125804174224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1015455216244603     
 Born           1   1.7628937224278364E-002
 Born           2   2.6514513841488507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0698059610352109     
 Born           1   1.7628937224102137E-002
 Born           2   2.6514513838425877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2083706679157271     
 Born           1   1.7628937224282160E-002
 Born           2   2.6514513840464885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1068262486259079     
 Born           1   1.9239883170529687E-002
 Born           2   3.0151125793747997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0394071445953719     
 Born           1   1.7628937224103605E-002
 Born           2   2.6514513827491915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2083706679117423     
 Born           1   1.7628937224099372E-002
 Born           2   2.6514513829684629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0393823843877161     
 Born           1   1.9239883170518553E-002
 Born           2   3.0151125792323413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1015455216245362     
 Born           1   1.7628937224279748E-002
 Born           2   2.6514513840400632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2083706679156889     
 Born           1   1.7628937224092214E-002
 Born           2   2.6514513834036535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0698059610369302     
 Born           1   1.7628937224274499E-002
 Born           2   2.6514513844723235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1068262486259883     
 Born           1   1.9239883170519334E-002
 Born           2   3.0151125793679652E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.99030514939324     
 Born           1   1.3339503639467922E-002
 Born           2   1.4131488296523462E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7879068932855846     
 Born           1   1.9239883170513179E-002
 Born           2   3.0151125804174224E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1015455216244603     
 Born           1   1.7628937224278364E-002
 Born           2   2.6514513841488507E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0698059610352109     
 Born           1   1.7628937224102137E-002
 Born           2   2.6514513838425877E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2083706679157271     
 Born           1   1.7628937224282160E-002
 Born           2   2.6514513840464885E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1068262486259079     
 Born           1   1.9239883170529687E-002
 Born           2   3.0151125793747997E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0394071445953719     
 Born           1   1.7628937224103605E-002
 Born           2   2.6514513827491915E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2083706679117423     
 Born           1   1.7628937224099372E-002
 Born           2   2.6514513829684629E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0393823843877161     
 Born           1   1.9239883170518553E-002
 Born           2   3.0151125792323413E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1015455216245362     
 Born           1   1.7628937224279748E-002
 Born           2   2.6514513840400632E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2083706679156889     
 Born           1   1.7628937224092214E-002
 Born           2   2.6514513834036535E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0698059610369302     
 Born           1   1.7628937224274499E-002
 Born           2   2.6514513844723235E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1068262486259883     
 Born           1   1.9239883170519334E-002
 Born           2   3.0151125793679652E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.881103953694407     
 Born           1   1.4368778249189673E-002
 Born           2   1.5270621377054002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0354188500362644     
 Born           1   2.0763142982116668E-002
 Born           2   3.2652494335493423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1312681215429299     
 Born           1   1.9026607647202796E-002
 Born           2   2.8714930597069907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0988910039882018     
 Born           1   1.9026607647013766E-002
 Born           2   2.8714930595040507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2683402108595696     
 Born           1   1.9026607647200950E-002
 Born           2   2.8714930596666112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1370730261816315     
 Born           1   2.0763142982120345E-002
 Born           2   3.2652494332982973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1020531860451217     
 Born           1   1.9026607647014155E-002
 Born           2   2.8714930591542983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2683402108552668     
 Born           1   1.9026607647004774E-002
 Born           2   2.8714930590178172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1020231229032542     
 Born           1   2.0763142982113503E-002
 Born           2   3.2652494334808553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1312681215430067     
 Born           1   1.9026607647203993E-002
 Born           2   2.8714930594674250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2683402108596953     
 Born           1   1.9026607646997040E-002
 Born           2   2.8714930592977941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0988910039900348     
 Born           1   1.9026607647206456E-002
 Born           2   2.8714930592298563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1370730261817079     
 Born           1   2.0763142982121573E-002
 Born           2   3.2652494328759423E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.87123902753734     
 Born           1   1.4368778249189673E-002
 Born           2   1.5270621377054002E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0354188500362644     
 Born           1   2.0763142982116668E-002
 Born           2   3.2652494335493423E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1312681215429299     
 Born           1   1.9026607647202796E-002
 Born           2   2.8714930597069907E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0988910039882018     
 Born           1   1.9026607647013766E-002
 Born           2   2.8714930595040507E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2683402108595696     
 Born           1   1.9026607647200950E-002
 Born           2   2.8714930596666112E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1370730261816315     
 Born           1   2.0763142982120345E-002
 Born           2   3.2652494332982973E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1020531860451217     
 Born           1   1.9026607647014155E-002
 Born           2   2.8714930591542983E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2683402108552668     
 Born           1   1.9026607647004774E-002
 Born           2   2.8714930590178172E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1020231229032542     
 Born           1   2.0763142982113503E-002
 Born           2   3.2652494334808553E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1312681215430067     
 Born           1   1.9026607647203993E-002
 Born           2   2.8714930594674250E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2683402108596953     
 Born           1   1.9026607646997040E-002
 Born           2   2.8714930592977941E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0988910039900348     
 Born           1   1.9026607647206456E-002
 Born           2   2.8714930592298563E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1370730261817079     
 Born           1   2.0763142982121573E-002
 Born           2   3.2652494328759423E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.143960439578102     
 Born           1   1.5413334018976280E-002
 Born           2   1.6423997463063106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4325732777840727     
 Born           1   2.2323153185630981E-002
 Born           2   3.5206665298995556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1636191667565841     
 Born           1   2.0457865781587120E-002
 Born           2   3.0961792923735037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1305344706817542     
 Born           1   2.0457865781371154E-002
 Born           2   3.0961792919322653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3335931344834351     
 Born           1   2.0457865781578360E-002
 Born           2   3.0961792920631373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1699746712172701     
 Born           1   2.2323153185640467E-002
 Born           2   3.5206665295707571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1698131634932918     
 Born           1   2.0457865781370203E-002
 Born           2   3.0961792918938499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3335931344788130     
 Born           1   2.0457865781375668E-002
 Born           2   3.0961792910109489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1697776002428188     
 Born           1   2.2323153185633791E-002
 Born           2   3.5206665292223257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1636191667566493     
 Born           1   2.0457865781584039E-002
 Born           2   3.0961792919993713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3335931344837215     
 Born           1   2.0457865781363948E-002
 Born           2   3.0961792910934736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1305344706837266     
 Born           1   2.0457865781578002E-002
 Born           2   3.0961792920057369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1699746712173591     
 Born           1   2.2323153185635949E-002
 Born           2   3.5206665297394027E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.98090262387865     
 Born           1   1.5413334018976280E-002
 Born           2   1.6423997463063106E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.4325732777840727     
 Born           1   2.2323153185630981E-002
 Born           2   3.5206665298995556E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1636191667565841     
 Born           1   2.0457865781587120E-002
 Born           2   3.0961792923735037E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1305344706817542     
 Born           1   2.0457865781371154E-002
 Born           2   3.0961792919322653E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.3335931344834351     
 Born           1   2.0457865781578360E-002
 Born           2   3.0961792920631373E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1699746712172701     
 Born           1   2.2323153185640467E-002
 Born           2   3.5206665295707571E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1698131634932918     
 Born           1   2.0457865781370203E-002
 Born           2   3.0961792918938499E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.3335931344788130     
 Born           1   2.0457865781375668E-002
 Born           2   3.0961792910109489E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1697776002428188     
 Born           1   2.2323153185633791E-002
 Born           2   3.5206665292223257E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1636191667566493     
 Born           1   2.0457865781584039E-002
 Born           2   3.0961792919993713E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.3335931344837215     
 Born           1   2.0457865781363948E-002
 Born           2   3.0961792910934736E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1305344706837266     
 Born           1   2.0457865781578002E-002
 Born           2   3.0961792920057369E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1699746712173591     
 Born           1   2.2323153185635949E-002
 Born           2   3.5206665297394027E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.841155254142620     
 Born           1   1.6386740467462548E-002
 Born           2   1.7496995620655838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8705925024428165     
 Born           1   2.3791215680796948E-002
 Born           2   3.7604823888906088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1957804250709521     
 Born           1   2.1804665477062685E-002
 Born           2   3.3071421677762128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1619798955811498     
 Born           1   2.1804665476834781E-002
 Born           2   3.3071421676431927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3984439681913190     
 Born           1   2.1804665477059212E-002
 Born           2   3.3071421676874518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2026639732935824     
 Born           1   2.3791215680804643E-002
 Born           2   3.7604823885677896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2367678203454657     
 Born           1   2.1804665476829962E-002
 Born           2   3.3071421679529533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3984439681863758     
 Born           1   2.1804665476821021E-002
 Born           2   3.3071421679423708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2367270474291265     
 Born           1   2.3791215680805659E-002
 Born           2   3.7604823884902929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1957804250710269     
 Born           1   2.1804665477067806E-002
 Born           2   3.3071421674953644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3984439681917822     
 Born           1   2.1804665476817926E-002
 Born           2   3.3071421672905844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1619798955832423     
 Born           1   2.1804665477057346E-002
 Born           2   3.3071421670389072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2026639732936550     
 Born           1   2.3791215680804091E-002
 Born           2   3.7604823878871424E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.70265738938281     
 Born           1   1.6386740467462548E-002
 Born           2   1.7496995620655838E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8705925024428165     
 Born           1   2.3791215680796948E-002
 Born           2   3.7604823888906088E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1957804250709521     
 Born           1   2.1804665477062685E-002
 Born           2   3.3071421677762128E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1619798955811498     
 Born           1   2.1804665476834781E-002
 Born           2   3.3071421676431927E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.3984439681913190     
 Born           1   2.1804665477059212E-002
 Born           2   3.3071421676874518E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2026639732935824     
 Born           1   2.3791215680804643E-002
 Born           2   3.7604823885677896E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2367678203454657     
 Born           1   2.1804665476829962E-002
 Born           2   3.3071421679529533E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.3984439681863758     
 Born           1   2.1804665476821021E-002
 Born           2   3.3071421679423708E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2367270474291265     
 Born           1   2.3791215680805659E-002
 Born           2   3.7604823884902929E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1957804250710269     
 Born           1   2.1804665477067806E-002
 Born           2   3.3071421674953644E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.3984439681917822     
 Born           1   2.1804665476817926E-002
 Born           2   3.3071421672905844E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1619798955832423     
 Born           1   2.1804665477057346E-002
 Born           2   3.3071421670389072E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2026639732936550     
 Born           1   2.3791215680804091E-002
 Born           2   3.7604823878871424E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.235167286279477     
 Born           1   1.7165588248979988E-002
 Born           2   1.8354544428403727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.153114377320833     
 Born           1   2.4977601132134038E-002
 Born           2   3.9539594756801733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2230801437136600     
 Born           1   2.2892992124194482E-002
 Born           2   3.4773427544130871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1886619328862635     
 Born           1   2.2892992123953015E-002
 Born           2   3.4773427539973958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4534753628249000     
 Born           1   2.2892992124197431E-002
 Born           2   3.4773427534482244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2303953958641001     
 Born           1   2.4977601132149703E-002
 Born           2   3.9539594764074649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2932591072207558     
 Born           1   2.2892992123955392E-002
 Born           2   3.4773427539877512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4534753628197099     
 Born           1   2.2892992123948085E-002
 Born           2   3.4773427543477557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2932141258679994     
 Born           1   2.4977601132140592E-002
 Born           2   3.9539594751364628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2230801437137158     
 Born           1   2.2892992124195016E-002
 Born           2   3.4773427545498612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4534753628254613     
 Born           1   2.2892992123934228E-002
 Born           2   3.4773427544782374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1886619328884402     
 Born           1   2.2892992124183303E-002
 Born           2   3.4773427545009379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2303953958641851     
 Born           1   2.4977601132150529E-002
 Born           2   3.9539594746626821E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.77907090758941     
 Born           1   1.7165588248979988E-002
 Born           2   1.8354544428403727E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.153114377320833     
 Born           1   2.4977601132134038E-002
 Born           2   3.9539594756801733E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2230801437136600     
 Born           1   2.2892992124194482E-002
 Born           2   3.4773427544130871E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1886619328862635     
 Born           1   2.2892992123953015E-002
 Born           2   3.4773427539973958E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4534753628249000     
 Born           1   2.2892992124197431E-002
 Born           2   3.4773427534482244E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2303953958641001     
 Born           1   2.4977601132149703E-002
 Born           2   3.9539594764074649E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2932591072207558     
 Born           1   2.2892992123955392E-002
 Born           2   3.4773427539877512E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4534753628197099     
 Born           1   2.2892992123948085E-002
 Born           2   3.4773427543477557E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2932141258679994     
 Born           1   2.4977601132140592E-002
 Born           2   3.9539594751364628E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2230801437137158     
 Born           1   2.2892992124195016E-002
 Born           2   3.4773427545498612E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4534753628254613     
 Born           1   2.2892992123934228E-002
 Born           2   3.4773427544782374E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1886619328884402     
 Born           1   2.2892992124183303E-002
 Born           2   3.4773427545009379E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2303953958641851     
 Born           1   2.4977601132150529E-002
 Born           2   3.9539594746626821E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.176516868617242     
 Born           1   1.7613739676973234E-002
 Born           2   1.8847601205657348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.002620155220139     
 Born           1   2.5667599142591948E-002
 Born           2   4.0663348091113253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2398245380124644     
 Born           1   2.3525925850588804E-002
 Born           2   3.5761997242154488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2050198171593696     
 Born           1   2.3525925850342490E-002
 Born           2   3.5761997233002907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4872158804972968     
 Born           1   2.3525925850570752E-002
 Born           2   3.5761997239254003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2473913635639413     
 Born           1   2.5667599142601593E-002
 Born           2   4.0663348089606686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3276414360060831     
 Born           1   2.3525925850335205E-002
 Born           2   3.5761997238702191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4872158804919566     
 Born           1   2.3525925850333505E-002
 Born           2   3.5761997233610500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3275940360343399     
 Born           1   2.5667599142596219E-002
 Born           2   4.0663348082646223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2398245380125403     
 Born           1   2.3525925850586053E-002
 Born           2   3.5761997234450574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4872158804979638     
 Born           1   2.3525925850319596E-002
 Born           2   3.5761997226903903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2050198171615909     
 Born           1   2.3525925850572647E-002
 Born           2   3.5761997235094305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2473913635640257     
 Born           1   2.5667599142606294E-002
 Born           2   4.0663348092985541E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.32062434223957     
 Born           1   1.7613739676973234E-002
 Born           2   1.8847601205657348E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.002620155220139     
 Born           1   2.5667599142591948E-002
 Born           2   4.0663348091113253E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2398245380124644     
 Born           1   2.3525925850588804E-002
 Born           2   3.5761997242154488E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2050198171593696     
 Born           1   2.3525925850342490E-002
 Born           2   3.5761997233002907E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4872158804972968     
 Born           1   2.3525925850570752E-002
 Born           2   3.5761997239254003E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2473913635639413     
 Born           1   2.5667599142601593E-002
 Born           2   4.0663348089606686E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3276414360060831     
 Born           1   2.3525925850335205E-002
 Born           2   3.5761997238702191E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4872158804919566     
 Born           1   2.3525925850333505E-002
 Born           2   3.5761997233610500E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3275940360343399     
 Born           1   2.5667599142596219E-002
 Born           2   4.0663348082646223E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2398245380125403     
 Born           1   2.3525925850586053E-002
 Born           2   3.5761997234450574E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4872158804979638     
 Born           1   2.3525925850319596E-002
 Born           2   3.5761997226903903E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2050198171615909     
 Born           1   2.3525925850572647E-002
 Born           2   3.5761997235094305E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2473913635640257     
 Born           1   2.5667599142606294E-002
 Born           2   4.0663348092985541E-005
 end RHOVAL
10.11.2023 12:18:09:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:09:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71131788
          p =  0.74895024
          d =  9.54678923
          ns   9.54678923
          -------------------
          TOT 11.00415448
   ==========================
      2   s =  0.70895719
          p =  0.70717634
          d =  9.53981107
          ns   9.53981107
          -------------------
          TOT 10.95265666
   ==========================
      3   s =  0.70895762
          p =  0.70717689
          d =  9.53981000
          ns   9.53981000
          -------------------
          TOT 10.95265658
   ==========================
      4   s =  0.70895762
          p =  0.70717689
          d =  9.53981000
          ns   9.53981000
          -------------------
          TOT 10.95265658
   ==========================
      5   s =  0.70895762
          p =  0.70717689
          d =  9.53981000
          ns   9.53981000
          -------------------
          TOT 10.95265658
   ==========================
      6   s =  0.70895719
          p =  0.70717634
          d =  9.53981107
          ns   9.53981107
          -------------------
          TOT 10.95265666
   ==========================
      7   s =  0.70895762
          p =  0.70717689
          d =  9.53981000
          ns   9.53981000
          -------------------
          TOT 10.95265658
   ==========================
      8   s =  0.70895762
          p =  0.70717689
          d =  9.53981000
          ns   9.53981000
          -------------------
          TOT 10.95265658
   ==========================
      9   s =  0.70895719
          p =  0.70717634
          d =  9.53981107
          ns   9.53981107
          -------------------
          TOT 10.95265666
   ==========================
     10   s =  0.70895762
          p =  0.70717689
          d =  9.53981000
          ns   9.53981000
          -------------------
          TOT 10.95265658
   ==========================
     11   s =  0.70895762
          p =  0.70717689
          d =  9.53981000
          ns   9.53981000
          -------------------
          TOT 10.95265658
   ==========================
     12   s =  0.70895762
          p =  0.70717689
          d =  9.53981000
          ns   9.53981000
          -------------------
          TOT 10.95265658
   ==========================
     13   s =  0.70895719
          p =  0.70717634
          d =  9.53981107
          ns   9.53981107
          -------------------
          TOT 10.95265666

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

10.11.2023 12:18:09:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:09:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:18:09:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:09:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =     0.004154

  Atom    2 charge in wigner seitz cell =   28.952657
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047343

  Atom    3 charge in wigner seitz cell =   28.952657
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047343

  Atom    4 charge in wigner seitz cell =   28.952657
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047343

  Atom    5 charge in wigner seitz cell =   28.952657
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047343

  Atom    6 charge in wigner seitz cell =   28.952657
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047343

  Atom    7 charge in wigner seitz cell =   28.952657
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047343

  Atom    8 charge in wigner seitz cell =   28.952657
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047343

  Atom    9 charge in wigner seitz cell =   28.952657
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047343

  Atom   10 charge in wigner seitz cell =   28.952657
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047343

  Atom   11 charge in wigner seitz cell =   28.952657
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047343

  Atom   12 charge in wigner seitz cell =   28.952657
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047343

  Atom   13 charge in wigner seitz cell =   28.952657
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047343

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:18:09:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:09:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:09:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:09:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:18:09:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:09:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:09:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:09:  >>>>>>>>>>>>>>>>>>>>> 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 12:18:10:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:10:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:10:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:10:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:10:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:10:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  4.6402D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  8.4093D-05
      rms-error for atom  2 :v+ + v- =  8.8511D-05
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.4196D-04
      rms-error for atom  3 :v+ + v- =  8.8549D-05
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.4185D-04
      rms-error for atom  4 :v+ + v- =  8.8549D-05
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.4185D-04
      rms-error for atom  5 :v+ + v- =  8.8549D-05
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.4185D-04
      rms-error for atom  6 :v+ + v- =  8.8511D-05
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.4196D-04
      rms-error for atom  7 :v+ + v- =  8.8549D-05
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.4185D-04
      rms-error for atom  8 :v+ + v- =  8.8549D-05
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.4185D-04
      rms-error for atom  9 :v+ + v- =  8.8511D-05
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.4196D-04
      rms-error for atom 10 :v+ + v- =  8.8549D-05
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.4185D-04
      rms-error for atom 11 :v+ + v- =  8.8549D-05
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.4185D-04
      rms-error for atom 12 :v+ + v- =  8.8549D-05
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.4185D-04
      rms-error for atom 13 :v+ + v- =  8.8511D-05
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.4196D-04
      ITERATION   4 average rms-error : v+ + v- =  2.0719D-04
10.11.2023 12:18:10:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:10:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):   4
      amj , ---> j=2,  3
          -1.08D-01  7.97D-01
10.11.2023 12:18:10:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:10:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   4.5943451073212402E-014
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.2048618710366295E-013
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.0189696158294294E-013
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.9797330558853093E-014
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.8321380114801407E-014
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.6361603757376410E-015
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.1757642018220898E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   7.3147875763877195E-015
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.8584885586584282E-016
 cutting pot. ispin           1 iatom           1 ilm          12 rms   4.1119559723527980E-015
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.4565942683941354E-014
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.4126254203329556E-014
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.0718247961945988E-014
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.2454195096444177E-014
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.0312872964950510E-016
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.7973329155880141E-015
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.2796576076599266E-015
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.1131946252087809E-015
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.4581833677720533E-016
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.5561570837577774E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   6.2538840815860161E-016
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.2034692055518230E-014
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.7012433119572851E-014
 cutting pot. ispin           1 iatom           2 ilm           8 rms   7.7481753810257310E-015
 cutting pot. ispin           1 iatom           2 ilm           9 rms   2.3113504487586953E-015
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.3410598054987389E-015
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.5837867604888259E-015
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.0152827892812387E-014
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.9905828299178238E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   2.7123484949255551E-015
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.0321632271352159E-015
 cutting pot. ispin           1 iatom           2 ilm          22 rms   5.8015740608412476E-016
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.5686858075234279E-015
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.2906025184847992E-015
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.8875887737827513E-014
 cutting pot. ispin           1 iatom           3 ilm           5 rms   4.1324306152378020E-015
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.7501187445041104E-014
 cutting pot. ispin           1 iatom           3 ilm          10 rms   3.4365817596536289E-015
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.1943006080865104E-015
 cutting pot. ispin           1 iatom           3 ilm          12 rms   4.5705792946098132E-015
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.0178670740284902E-016
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.8573523143184980E-015
 cutting pot. ispin           1 iatom           3 ilm          19 rms   5.3589951035494824E-016
 cutting pot. ispin           1 iatom           3 ilm          20 rms   7.9619597046029880E-016
 cutting pot. ispin           1 iatom           4 ilm           4 rms   9.3549019280204526E-014
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.7777698866437717E-015
 cutting pot. ispin           1 iatom           4 ilm           8 rms   3.5529001383191789E-014
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.4751266325519598E-016
 cutting pot. ispin           1 iatom           4 ilm          14 rms   9.2019786815925933E-015
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.1810540656767036E-014
 cutting pot. ispin           1 iatom           4 ilm          17 rms   7.1137296713708466E-017
 cutting pot. ispin           1 iatom           4 ilm          19 rms   3.1101952563628457E-016
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.3707935755312596E-015
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.5746550479110195E-015
 cutting pot. ispin           1 iatom           5 ilm           2 rms   7.3659778227746567E-014
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.8892772576080289E-014
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.2218773202527191E-014
 cutting pot. ispin           1 iatom           5 ilm          10 rms   6.9710440737321434E-015
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.9567954692889082E-016
 cutting pot. ispin           1 iatom           5 ilm          12 rms   5.6475998987969324E-015
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.0453141068309646E-016
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.7098265913552092E-015
 cutting pot. ispin           1 iatom           5 ilm          19 rms   3.0749017287122631E-015
 cutting pot. ispin           1 iatom           5 ilm          20 rms   5.8621779886947574E-016
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.0504034748795676E-013
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.8241889090408925E-014
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.9632643756980172E-014
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.3860474230317214E-014
 cutting pot. ispin           1 iatom           6 ilm          11 rms   3.3940648410158842E-016
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.2335869754690695E-014
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.3462922817757465E-015
 cutting pot. ispin           1 iatom           6 ilm          17 rms   3.0484514731314700E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.9374434535995951E-015
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.0285892117446061E-015
 cutting pot. ispin           1 iatom           6 ilm          22 rms   7.7907259347394215E-016
 cutting pot. ispin           1 iatom           6 ilm          23 rms   6.6986483283607948E-015
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.9278730614345429E-015
 cutting pot. ispin           1 iatom           7 ilm           4 rms   7.9996590774791055E-014
 cutting pot. ispin           1 iatom           7 ilm           5 rms   3.1259660909840591E-015
 cutting pot. ispin           1 iatom           7 ilm           8 rms   3.4044103456434856E-014
 cutting pot. ispin           1 iatom           7 ilm          11 rms   6.7840095962660567E-016
 cutting pot. ispin           1 iatom           7 ilm          14 rms   8.5827395410502062E-015
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.0112837594799517E-014
 cutting pot. ispin           1 iatom           7 ilm          17 rms   7.6791817100298272E-017
 cutting pot. ispin           1 iatom           7 ilm          19 rms   4.6571371397136043E-016
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.2980592863829424E-015
 cutting pot. ispin           1 iatom           7 ilm          24 rms   3.4309646729928834E-015
 cutting pot. ispin           1 iatom           8 ilm           4 rms   4.2982729103711371E-014
 cutting pot. ispin           1 iatom           8 ilm           5 rms   5.2085198407281593E-015
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.6545574549043427E-014
 cutting pot. ispin           1 iatom           8 ilm          11 rms   7.3207629489963099E-016
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.9601323938162852E-015
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.6909019664857262E-015
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.8273273775147674E-016
 cutting pot. ispin           1 iatom           8 ilm          19 rms   6.4143900593957673E-016
 cutting pot. ispin           1 iatom           8 ilm          22 rms   6.9145431297808150E-016
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.6710659320755813E-015
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.5590439888654452E-014
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.8721457442225049E-014
 cutting pot. ispin           1 iatom           9 ilm           8 rms   9.8514505262844694E-015
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.5504121746226441E-014
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.5301113403128331E-015
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.9384430331414602E-015
 cutting pot. ispin           1 iatom           9 ilm          15 rms   7.8713103536631431E-015
 cutting pot. ispin           1 iatom           9 ilm          17 rms   3.2281737581869170E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.8876760699849728E-015
 cutting pot. ispin           1 iatom           9 ilm          20 rms   9.1436948745250032E-016
 cutting pot. ispin           1 iatom           9 ilm          22 rms   6.8196813911434720E-016
 cutting pot. ispin           1 iatom           9 ilm          23 rms   4.1514511723093988E-015
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.2995769939638610E-015
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.7274012062741319E-014
 cutting pot. ispin           1 iatom          10 ilm           5 rms   8.2011016574538017E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   4.9179823733305568E-016
 cutting pot. ispin           1 iatom          10 ilm          10 rms   4.2072787007293700E-015
 cutting pot. ispin           1 iatom          10 ilm          11 rms   1.8874814928560809E-015
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.0122348221517115E-015
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.6780856532355699E-016
 cutting pot. ispin           1 iatom          10 ilm          18 rms   3.1827233578698156E-016
 cutting pot. ispin           1 iatom          10 ilm          19 rms   9.8799042349768642E-016
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.8472518909540508E-016
 cutting pot. ispin           1 iatom          11 ilm           4 rms   3.4463092025360835E-014
 cutting pot. ispin           1 iatom          11 ilm           5 rms   6.1737684682978413E-015
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.3875485395011312E-014
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.3285573056254974E-015
 cutting pot. ispin           1 iatom          11 ilm          14 rms   3.5047982877247074E-015
 cutting pot. ispin           1 iatom          11 ilm          16 rms   4.2654729102959764E-015
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.8679420594274438E-016
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.3181410433988847E-015
 cutting pot. ispin           1 iatom          11 ilm          22 rms   5.0142144553110327E-016
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.5369098327419428E-015
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.1562228422367649E-014
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.7426770808717163E-014
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.6545265015199691E-015
 cutting pot. ispin           1 iatom          12 ilm          10 rms   6.2815205913938354E-015
 cutting pot. ispin           1 iatom          12 ilm          11 rms   8.9845251641346971E-016
 cutting pot. ispin           1 iatom          12 ilm          12 rms   8.2712052616046044E-015
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.7797061662153288E-016
 cutting pot. ispin           1 iatom          12 ilm          18 rms   7.3728155791293066E-016
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.9320380884445988E-015
 cutting pot. ispin           1 iatom          12 ilm          20 rms   4.0840427400119196E-016
 cutting pot. ispin           1 iatom          13 ilm           3 rms   8.1757888936037875E-014
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.0905124742711185E-014
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.2581360845909633E-014
 cutting pot. ispin           1 iatom          13 ilm           9 rms   7.3902103217192472E-015
 cutting pot. ispin           1 iatom          13 ilm          11 rms   4.3645964875744819E-016
 cutting pot. ispin           1 iatom          13 ilm          13 rms   9.5281424677824045E-015
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.3450159134386390E-016
 cutting pot. ispin           1 iatom          13 ilm          17 rms   3.6888737302814040E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.1575363361792404E-015
 cutting pot. ispin           1 iatom          13 ilm          20 rms   7.8209159798406651E-016
 cutting pot. ispin           1 iatom          13 ilm          22 rms   8.8413583843232134E-016
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.9053549596290267E-015
 cutting pot. ispin           1 iatom          13 ilm          24 rms   2.2958051150530866E-015
10.11.2023 12:18:10:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:10:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:10:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:10:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.31836104 p =  -428.59517614

       valence  contribution :  s =    -0.29082284 p =    -0.20820987
                                d =    -1.84746703
                                ns      0.00087701
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.25915991
                                   band energy per atom :   -2.3456227268

     coulomb  contribution :   0   1423.34947891  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00000823
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.34947068

     ex.-cor. contribution :   0   -130.08261831  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146181
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08115650

     eff. pot. contribution     :  -2704.47216489
     total double counting contribution                 :  -1411.20385071

   Total contribution of atom  1 = -3309.46301061
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.28743037 p =  -428.53049564

       valence  contribution :  s =    -0.27767124 p =    -0.19174354
                                d =    -1.79191046
                                ns      0.00108956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.07816169
                                   band energy per atom :   -2.2602356788

     coulomb  contribution :   0   1422.65053647  1     -0.00010548
                               2      0.00000226  3     -0.00000140
                               4     -0.00000548
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65042637

     ex.-cor. contribution :   0   -130.04571276  1     -0.00007457
                               2     -0.00000571  3     -0.00000138
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04415956

     eff. pot. contribution     :  -2703.94257869
     total double counting contribution                 :  -1411.33631188

   Total contribution of atom  2 = -3309.41447357
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.28742347 p =  -428.53048371

       valence  contribution :  s =    -0.27767152 p =    -0.19174369
                                d =    -1.79190936
                                ns      0.00108956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.07814219
                                   band energy per atom :   -2.2602350109

     coulomb  contribution :   0   1422.65036386  1     -0.00010548
                               2      0.00000226  3     -0.00000140
                               4     -0.00000548
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65025376

     ex.-cor. contribution :   0   -130.04570379  1     -0.00007457
                               2     -0.00000571  3     -0.00000138
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04415060

     eff. pot. contribution     :  -2703.94243439
     total double counting contribution                 :  -1411.33633122

   Total contribution of atom  3 = -3309.41447342
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.28742347 p =  -428.53048371

       valence  contribution :  s =    -0.27767152 p =    -0.19174369
                                d =    -1.79190936
                                ns      0.00108956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.07814219
                                   band energy per atom :   -2.2602350109

     coulomb  contribution :   0   1422.65036386  1     -0.00010548
                               2      0.00000226  3     -0.00000140
                               4     -0.00000548
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65025376

     ex.-cor. contribution :   0   -130.04570379  1     -0.00007457
                               2     -0.00000571  3     -0.00000138
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04415060

     eff. pot. contribution     :  -2703.94243439
     total double counting contribution                 :  -1411.33633122

   Total contribution of atom  4 = -3309.41447342
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.28742347 p =  -428.53048371

       valence  contribution :  s =    -0.27767152 p =    -0.19174369
                                d =    -1.79190936
                                ns      0.00108956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.07814219
                                   band energy per atom :   -2.2602350109

     coulomb  contribution :   0   1422.65036386  1     -0.00010548
                               2      0.00000226  3     -0.00000140
                               4     -0.00000548
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65025376

     ex.-cor. contribution :   0   -130.04570379  1     -0.00007457
                               2     -0.00000571  3     -0.00000138
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04415060

     eff. pot. contribution     :  -2703.94243439
     total double counting contribution                 :  -1411.33633122

   Total contribution of atom  5 = -3309.41447342
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.28743037 p =  -428.53049564

       valence  contribution :  s =    -0.27767124 p =    -0.19174354
                                d =    -1.79191046
                                ns      0.00108956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.07816169
                                   band energy per atom :   -2.2602356788

     coulomb  contribution :   0   1422.65053647  1     -0.00010548
                               2      0.00000226  3     -0.00000140
                               4     -0.00000548
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65042637

     ex.-cor. contribution :   0   -130.04571276  1     -0.00007457
                               2     -0.00000571  3     -0.00000138
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04415956

     eff. pot. contribution     :  -2703.94257869
     total double counting contribution                 :  -1411.33631188

   Total contribution of atom  6 = -3309.41447357
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.28742347 p =  -428.53048371

       valence  contribution :  s =    -0.27767152 p =    -0.19174369
                                d =    -1.79190936
                                ns      0.00108956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.07814219
                                   band energy per atom :   -2.2602350109

     coulomb  contribution :   0   1422.65036386  1     -0.00010548
                               2      0.00000226  3     -0.00000140
                               4     -0.00000548
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65025376

     ex.-cor. contribution :   0   -130.04570379  1     -0.00007457
                               2     -0.00000571  3     -0.00000138
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04415060

     eff. pot. contribution     :  -2703.94243439
     total double counting contribution                 :  -1411.33633122

   Total contribution of atom  7 = -3309.41447342
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.28742347 p =  -428.53048371

       valence  contribution :  s =    -0.27767152 p =    -0.19174369
                                d =    -1.79190936
                                ns      0.00108956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.07814219
                                   band energy per atom :   -2.2602350109

     coulomb  contribution :   0   1422.65036386  1     -0.00010548
                               2      0.00000226  3     -0.00000140
                               4     -0.00000548
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65025376

     ex.-cor. contribution :   0   -130.04570379  1     -0.00007457
                               2     -0.00000571  3     -0.00000138
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04415060

     eff. pot. contribution     :  -2703.94243439
     total double counting contribution                 :  -1411.33633122

   Total contribution of atom  8 = -3309.41447342
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.28743037 p =  -428.53049564

       valence  contribution :  s =    -0.27767124 p =    -0.19174354
                                d =    -1.79191046
                                ns      0.00108956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.07816169
                                   band energy per atom :   -2.2602356788

     coulomb  contribution :   0   1422.65053647  1     -0.00010548
                               2      0.00000226  3     -0.00000140
                               4     -0.00000548
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65042637

     ex.-cor. contribution :   0   -130.04571276  1     -0.00007457
                               2     -0.00000571  3     -0.00000138
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04415956

     eff. pot. contribution     :  -2703.94257869
     total double counting contribution                 :  -1411.33631188

   Total contribution of atom  9 = -3309.41447357
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.28742347 p =  -428.53048371

       valence  contribution :  s =    -0.27767152 p =    -0.19174369
                                d =    -1.79190936
                                ns      0.00108956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.07814219
                                   band energy per atom :   -2.2602350109

     coulomb  contribution :   0   1422.65036386  1     -0.00010548
                               2      0.00000226  3     -0.00000140
                               4     -0.00000548
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65025376

     ex.-cor. contribution :   0   -130.04570379  1     -0.00007457
                               2     -0.00000571  3     -0.00000138
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04415060

     eff. pot. contribution     :  -2703.94243439
     total double counting contribution                 :  -1411.33633122

   Total contribution of atom 10 = -3309.41447342
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.28742347 p =  -428.53048371

       valence  contribution :  s =    -0.27767152 p =    -0.19174369
                                d =    -1.79190936
                                ns      0.00108956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.07814219
                                   band energy per atom :   -2.2602350109

     coulomb  contribution :   0   1422.65036386  1     -0.00010548
                               2      0.00000226  3     -0.00000140
                               4     -0.00000548
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65025376

     ex.-cor. contribution :   0   -130.04570379  1     -0.00007457
                               2     -0.00000571  3     -0.00000138
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04415060

     eff. pot. contribution     :  -2703.94243439
     total double counting contribution                 :  -1411.33633122

   Total contribution of atom 11 = -3309.41447342
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.28742347 p =  -428.53048371

       valence  contribution :  s =    -0.27767152 p =    -0.19174369
                                d =    -1.79190936
                                ns      0.00108956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.07814219
                                   band energy per atom :   -2.2602350109

     coulomb  contribution :   0   1422.65036386  1     -0.00010548
                               2      0.00000226  3     -0.00000140
                               4     -0.00000548
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65025376

     ex.-cor. contribution :   0   -130.04570379  1     -0.00007457
                               2     -0.00000571  3     -0.00000138
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04415060

     eff. pot. contribution     :  -2703.94243439
     total double counting contribution                 :  -1411.33633122

   Total contribution of atom 12 = -3309.41447342
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.28743037 p =  -428.53049564

       valence  contribution :  s =    -0.27767124 p =    -0.19174354
                                d =    -1.79191046
                                ns      0.00108956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.07816169
                                   band energy per atom :   -2.2602356788

     coulomb  contribution :   0   1422.65053647  1     -0.00010548
                               2      0.00000226  3     -0.00000140
                               4     -0.00000548
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65042637

     ex.-cor. contribution :   0   -130.04571276  1     -0.00007457
                               2     -0.00000571  3     -0.00000138
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04415956

     eff. pot. contribution     :  -2703.94257869
     total double counting contribution                 :  -1411.33631188

   Total contribution of atom 13 = -3309.41447357
                                   sum of band energies :  -29.4684455293
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43669222
                                eV  :  -585354.66914695
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:18:10:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            5
10.11.2023 12:18:10:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1061.8922996615283     
 Born           1   1.2427795964535240E-002
 Born           2   1.0048490293745385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2349723026691164     
 Born           1   1.8097422678295481E-002
 Born           2   2.1169264088512682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6406103906143197     
 Born           1   1.6554667917212745E-002
 Born           2   1.8650284158638700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6405713630463392     
 Born           1   1.6554667917103132E-002
 Born           2   1.8650284153291492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2807381714710138     
 Born           1   1.6554667917188223E-002
 Born           2   1.8650284163302226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6408082792803338     
 Born           1   1.8097422678308450E-002
 Born           2   2.1169264055000935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2803033220944231     
 Born           1   1.6554667917112815E-002
 Born           2   1.8650284164059836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2807381714696318     
 Born           1   1.6554667917098476E-002
 Born           2   1.8650284171237874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2803033391164567     
 Born           1   1.8097422678330369E-002
 Born           2   2.1169264054911227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6406103906156764     
 Born           1   1.6554667917201494E-002
 Born           2   1.8650284167574372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2807381714727359     
 Born           1   1.6554667917085996E-002
 Born           2   1.8650284182378373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6405713630503764     
 Born           1   1.6554667917203579E-002
 Born           2   1.8650284174146172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6408082792823677     
 Born           1   1.8097422678336476E-002
 Born           2   2.1169264038480109E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8960253017992     
 Born           1   1.2427795964535240E-002
 Born           2   1.0048490293745385E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6422591024627575     
 Born           1   1.8097422678295481E-002
 Born           2   2.1169264088512682E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6406103906143197     
 Born           1   1.6554667917212745E-002
 Born           2   1.8650284158638700E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6405713630463392     
 Born           1   1.6554667917103132E-002
 Born           2   1.8650284153291492E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2807381714710138     
 Born           1   1.6554667917188223E-002
 Born           2   1.8650284163302226E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6408082792803338     
 Born           1   1.8097422678308450E-002
 Born           2   2.1169264055000935E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2803033220944231     
 Born           1   1.6554667917112815E-002
 Born           2   1.8650284164059836E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2807381714696318     
 Born           1   1.6554667917098476E-002
 Born           2   1.8650284171237874E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2803033391164567     
 Born           1   1.8097422678330369E-002
 Born           2   2.1169264054911227E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6406103906156764     
 Born           1   1.6554667917201494E-002
 Born           2   1.8650284167574372E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2807381714727359     
 Born           1   1.6554667917085996E-002
 Born           2   1.8650284182378373E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6405713630503764     
 Born           1   1.6554667917203579E-002
 Born           2   1.8650284174146172E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6408082792823677     
 Born           1   1.8097422678336476E-002
 Born           2   2.1169264038480109E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.331316887868866     
 Born           1   1.2300113442381078E-002
 Born           2   9.9259858760782255E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1652876823059799     
 Born           1   1.7920039425863329E-002
 Born           2   2.0927917482664520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6343383726066554     
 Born           1   1.6391747262854053E-002
 Born           2   1.8436871963564986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6342994874424375     
 Born           1   1.6391747262768781E-002
 Born           2   1.8436871976582923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2681959589317930     
 Born           1   1.6391747262833791E-002
 Born           2   1.8436871973424924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6345358186212966     
 Born           1   1.7920039425875185E-002
 Born           2   2.0927917463171710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2677621374379848     
 Born           1   1.6391747262765620E-002
 Born           2   1.8436871978312853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2681959589304093     
 Born           1   1.6391747262750393E-002
 Born           2   1.8436871966850305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2677621543971762     
 Born           1   1.7920039425847960E-002
 Born           2   2.0927917464983646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6343383726080027     
 Born           1   1.6391747262857678E-002
 Born           2   1.8436871965722562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2681959589335055     
 Born           1   1.6391747262772167E-002
 Born           2   1.8436871958485251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6342994874464631     
 Born           1   1.6391747262859691E-002
 Born           2   1.8436871958598388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6345358186233176     
 Born           1   1.7920039425877447E-002
 Born           2   2.0927917458047222E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8635880925051     
 Born           1   1.2300113442381078E-002
 Born           2   9.9259858760782255E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5689653737287017     
 Born           1   1.7920039425863329E-002
 Born           2   2.0927917482664520E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6343383726066554     
 Born           1   1.6391747262854053E-002
 Born           2   1.8436871963564986E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6342994874424375     
 Born           1   1.6391747262768781E-002
 Born           2   1.8436871976582923E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2681959589317930     
 Born           1   1.6391747262833791E-002
 Born           2   1.8436871973424924E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6345358186212966     
 Born           1   1.7920039425875185E-002
 Born           2   2.0927917463171710E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2677621374379848     
 Born           1   1.6391747262765620E-002
 Born           2   1.8436871978312853E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2681959589304093     
 Born           1   1.6391747262750393E-002
 Born           2   1.8436871966850305E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2677621543971762     
 Born           1   1.7920039425847960E-002
 Born           2   2.0927917464983646E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6343383726080027     
 Born           1   1.6391747262857678E-002
 Born           2   1.8436871965722562E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2681959589335055     
 Born           1   1.6391747262772167E-002
 Born           2   1.8436871958485251E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6342994874464631     
 Born           1   1.6391747262859691E-002
 Born           2   1.8436871958598388E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6345358186233176     
 Born           1   1.7920039425877447E-002
 Born           2   2.0927917458047222E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.007445212539267     
 Born           1   1.2037919929923637E-002
 Born           2   9.6851371021205903E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0213816270248426     
 Born           1   1.7552451436480380E-002
 Born           2   2.0442475209006286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6217940228624190     
 Born           1   1.6054481874373236E-002
 Born           2   1.8008292968602568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6217554236326772     
 Born           1   1.6054481874286913E-002
 Born           2   1.8008292950973878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2431106631456030     
 Born           1   1.6054481874364403E-002
 Born           2   1.8008292962791597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6219905791372184     
 Born           1   1.7552451436507979E-002
 Born           2   2.0442475203478427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2426789073834001     
 Born           1   1.6054481874278624E-002
 Born           2   1.8008292937560762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2431106631442352     
 Born           1   1.6054481874294899E-002
 Born           2   1.8008292950468555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2426789242468264     
 Born           1   1.7552451436500818E-002
 Born           2   2.0442475213117892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6217940228637544     
 Born           1   1.6054481874378693E-002
 Born           2   1.8008292947676978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2431106631473021     
 Born           1   1.6054481874273871E-002
 Born           2   1.8008292949729305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6217554236366722     
 Born           1   1.6054481874379582E-002
 Born           2   1.8008292944820251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6219905791392368     
 Born           1   1.7552451436503153E-002
 Born           2   2.0442475197989223E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2745091531885     
 Born           1   1.2037919929923637E-002
 Born           2   9.6851371021205903E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4177320787170204     
 Born           1   1.7552451436480380E-002
 Born           2   2.0442475209006286E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6217940228624190     
 Born           1   1.6054481874373236E-002
 Born           2   1.8008292968602568E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6217554236326772     
 Born           1   1.6054481874286913E-002
 Born           2   1.8008292950973878E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2431106631456030     
 Born           1   1.6054481874364403E-002
 Born           2   1.8008292962791597E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6219905791372184     
 Born           1   1.7552451436507979E-002
 Born           2   2.0442475203478427E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2426789073834001     
 Born           1   1.6054481874278624E-002
 Born           2   1.8008292937560762E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2431106631442352     
 Born           1   1.6054481874294899E-002
 Born           2   1.8008292950468555E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2426789242468264     
 Born           1   1.7552451436500818E-002
 Born           2   2.0442475213117892E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6217940228637544     
 Born           1   1.6054481874378693E-002
 Born           2   1.8008292947676978E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2431106631473021     
 Born           1   1.6054481874273871E-002
 Born           2   1.8008292949729305E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6217554236366722     
 Born           1   1.6054481874379582E-002
 Born           2   1.8008292944820251E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6219905791392368     
 Born           1   1.7552451436503153E-002
 Born           2   2.0442475197989223E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.794670494789873     
 Born           1   1.1945842348244320E-002
 Born           2   9.6028652473645425E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9722242038850317     
 Born           1   1.7422606723073324E-002
 Born           2   2.0275690655683413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6155203212051807     
 Born           1   1.5935419036163058E-002
 Born           2   1.7861094953023391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6154818448668364     
 Born           1   1.5935419036097763E-002
 Born           2   1.7861094920137296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2305646822046530     
 Born           1   1.5935419036181023E-002
 Born           2   1.7861094951895570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6157164238459689     
 Born           1   1.7422606723080554E-002
 Born           2   2.0275690660674283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2301339566716027     
 Born           1   1.5935419036071978E-002
 Born           2   1.7861094949607842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2305646822032887     
 Born           1   1.5935419036091112E-002
 Born           2   1.7861094923133258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2301339735424914     
 Born           1   1.7422606723071284E-002
 Born           2   2.0275690643668819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6155203212065206     
 Born           1   1.5935419036200112E-002
 Born           2   1.7861094916329679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2305646822063476     
 Born           1   1.5935419036087983E-002
 Born           2   1.7861094931807814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6154818448708106     
 Born           1   1.5935419036185471E-002
 Born           2   1.7861094936458557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6157164238479771     
 Born           1   1.7422606723073646E-002
 Born           2   2.0275690649385048E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4503644749057     
 Born           1   1.1945842348244320E-002
 Born           2   9.6028652473645425E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3658175980862861     
 Born           1   1.7422606723073324E-002
 Born           2   2.0275690655683413E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6155203212051807     
 Born           1   1.5935419036163058E-002
 Born           2   1.7861094953023391E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6154818448668364     
 Born           1   1.5935419036097763E-002
 Born           2   1.7861094920137296E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2305646822046530     
 Born           1   1.5935419036181023E-002
 Born           2   1.7861094951895570E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6157164238459689     
 Born           1   1.7422606723080554E-002
 Born           2   2.0275690660674283E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2301339566716027     
 Born           1   1.5935419036071978E-002
 Born           2   1.7861094949607842E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2305646822032887     
 Born           1   1.5935419036091112E-002
 Born           2   1.7861094923133258E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2301339735424914     
 Born           1   1.7422606723071284E-002
 Born           2   2.0275690643668819E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6155203212065206     
 Born           1   1.5935419036200112E-002
 Born           2   1.7861094916329679E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2305646822063476     
 Born           1   1.5935419036087983E-002
 Born           2   1.7861094931807814E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6154818448708106     
 Born           1   1.5935419036185471E-002
 Born           2   1.7861094936458557E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6157164238479771     
 Born           1   1.7422606723073646E-002
 Born           2   2.0275690649385048E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.6155203212051852     
 Born           1   1.1969339682953151E-002
 Born           2   9.6309457525666281E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9857641283221668     
 Born           1   1.7453703817984282E-002
 Born           2   2.0332546946381175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6075995439870869     
 Born           1   1.5964145257991641E-002
 Born           2   1.7911265597528259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6075611608257918     
 Born           1   1.5964145257938593E-002
 Born           2   1.7911265546151923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2147240614062831     
 Born           1   1.5964145257978075E-002
 Born           2   1.7911265599316034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6077950549827715     
 Born           1   1.7453703817985899E-002
 Born           2   2.0332546960674016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2142946121630720     
 Born           1   1.5964145257919962E-002
 Born           2   1.7911265577863888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2147240614049206     
 Born           1   1.5964145257911934E-002
 Born           2   1.7911265580460962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2142946292024925     
 Born           1   1.7453703817979001E-002
 Born           2   2.0332546946023697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6075995439884201     
 Born           1   1.5964145258004089E-002
 Born           2   1.7911265566996445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2147240614079804     
 Born           1   1.5964145257905335E-002
 Born           2   1.7911265591427809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6075611608297558     
 Born           1   1.5964145258001286E-002
 Born           2   1.7911265578061131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6077950549847779     
 Born           1   1.7453703817974234E-002
 Born           2   2.0332546969211800E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6790550235148     
 Born           1   1.1969339682953151E-002
 Born           2   9.6309457525666281E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3787642182858573     
 Born           1   1.7453703817984282E-002
 Born           2   2.0332546946381175E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6075995439870869     
 Born           1   1.5964145257991641E-002
 Born           2   1.7911265597528259E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6075611608257918     
 Born           1   1.5964145257938593E-002
 Born           2   1.7911265546151923E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2147240614062831     
 Born           1   1.5964145257978075E-002
 Born           2   1.7911265599316034E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6077950549827715     
 Born           1   1.7453703817985899E-002
 Born           2   2.0332546960674016E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2142946121630720     
 Born           1   1.5964145257919962E-002
 Born           2   1.7911265577863888E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2147240614049206     
 Born           1   1.5964145257911934E-002
 Born           2   1.7911265580460962E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2142946292024925     
 Born           1   1.7453703817979001E-002
 Born           2   2.0332546946023697E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6075995439884201     
 Born           1   1.5964145258004089E-002
 Born           2   1.7911265566996445E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2147240614079804     
 Born           1   1.5964145257905335E-002
 Born           2   1.7911265591427809E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6075611608297558     
 Born           1   1.5964145258001286E-002
 Born           2   1.7911265578061131E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6077950549847779     
 Born           1   1.7453703817974234E-002
 Born           2   2.0332546969211800E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9308169781261095     
 Born           1   1.2012382304933558E-002
 Born           2   9.6821810574951141E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0105220166135362     
 Born           1   1.7510735779589046E-002
 Born           2   2.0436300045256692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5935179954355010     
 Born           1   1.6016821680045586E-002
 Born           2   1.8002817836551510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5934797778308956     
 Born           1   1.6016821679919177E-002
 Born           2   1.8002817881505826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1865626234046545     
 Born           1   1.6016821680023514E-002
 Born           2   1.8002817843450611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5937124546207664     
 Born           1   1.7510735779620305E-002
 Born           2   2.0436300045960949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1861354430247975     
 Born           1   1.6016821679951613E-002
 Born           2   1.8002817871751926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1865626234033000     
 Born           1   1.6016821679936073E-002
 Born           2   1.8002817837221093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1861354603627712     
 Born           1   1.7510735779608384E-002
 Born           2   2.0436300041074260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5935179954368253     
 Born           1   1.6016821680056074E-002
 Born           2   1.8002817835887684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1865626234063393     
 Born           1   1.6016821679939876E-002
 Born           2   1.8002817842584581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5934797778348360     
 Born           1   1.6016821680030099E-002
 Born           2   1.8002817835505100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5937124546227572     
 Born           1   1.7510735779607312E-002
 Born           2   2.0436300034382619E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7671664896366     
 Born           1   1.2012382304933558E-002
 Born           2   9.6821810574951141E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4024566186914651     
 Born           1   1.7510735779589046E-002
 Born           2   2.0436300045256692E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5935179954355010     
 Born           1   1.6016821680045586E-002
 Born           2   1.8002817836551510E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5934797778308956     
 Born           1   1.6016821679919177E-002
 Born           2   1.8002817881505826E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1865626234046545     
 Born           1   1.6016821680023514E-002
 Born           2   1.8002817843450611E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5937124546207664     
 Born           1   1.7510735779620305E-002
 Born           2   2.0436300045960949E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1861354430247975     
 Born           1   1.6016821679951613E-002
 Born           2   1.8002817871751926E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1865626234033000     
 Born           1   1.6016821679936073E-002
 Born           2   1.8002817837221093E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1861354603627712     
 Born           1   1.7510735779608384E-002
 Born           2   2.0436300041074260E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5935179954368253     
 Born           1   1.6016821680056074E-002
 Born           2   1.8002817835887684E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1865626234063393     
 Born           1   1.6016821679939876E-002
 Born           2   1.8002817842584581E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5934797778348360     
 Born           1   1.6016821680030099E-002
 Born           2   1.8002817835505100E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5937124546227572     
 Born           1   1.7510735779607312E-002
 Born           2   2.0436300034382619E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7687998237678864     
 Born           1   1.2076309108104014E-002
 Born           2   9.7578246185373316E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0471937360958048     
 Born           1   1.7595590498860624E-002
 Born           2   2.0589511492158265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5735556688984325     
 Born           1   1.6095179667076465E-002
 Born           2   1.8138010929631977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5735176857733082     
 Born           1   1.6095179666954468E-002
 Born           2   1.8138010944110670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1466403205961342     
 Born           1   1.6095179667062896E-002
 Born           2   1.8138010941099218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5737486370421787     
 Born           1   1.7595590498823817E-002
 Born           2   2.0589511513981900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1462163563360672     
 Born           1   1.6095179666966927E-002
 Born           2   1.8138010932561908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1466403205947744     
 Born           1   1.6095179666956720E-002
 Born           2   1.8138010945653544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1462163740949771     
 Born           1   1.7595590498825905E-002
 Born           2   2.0589511525127186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5735556688997501     
 Born           1   1.6095179667060231E-002
 Born           2   1.8138010959181077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1466403205978084     
 Born           1   1.6095179666978762E-002
 Born           2   1.8138010944186724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5735176857772073     
 Born           1   1.6095179667037253E-002
 Born           2   1.8138010961757406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5737486370441571     
 Born           1   1.7595590498838715E-002
 Born           2   2.0589511517656441E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8380648173006     
 Born           1   1.2076309108104014E-002
 Born           2   9.7578246185373316E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4375924494870054     
 Born           1   1.7595590498860624E-002
 Born           2   2.0589511492158265E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5735556688984325     
 Born           1   1.6095179667076465E-002
 Born           2   1.8138010929631977E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5735176857733082     
 Born           1   1.6095179666954468E-002
 Born           2   1.8138010944110670E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1466403205961342     
 Born           1   1.6095179667062896E-002
 Born           2   1.8138010941099218E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5737486370421787     
 Born           1   1.7595590498823817E-002
 Born           2   2.0589511513981900E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1462163563360672     
 Born           1   1.6095179666966927E-002
 Born           2   1.8138010932561908E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1466403205947744     
 Born           1   1.6095179666956720E-002
 Born           2   1.8138010945653544E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1462163740949771     
 Born           1   1.7595590498825905E-002
 Born           2   2.0589511525127186E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5735556688997501     
 Born           1   1.6095179667060231E-002
 Born           2   1.8138010959181077E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1466403205978084     
 Born           1   1.6095179666978762E-002
 Born           2   1.8138010944186724E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5735176857772073     
 Born           1   1.6095179667037253E-002
 Born           2   1.8138010961757406E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5737486370441571     
 Born           1   1.7595590498838715E-002
 Born           2   2.0589511517656441E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.4924012562641149     
 Born           1   1.2163067071370525E-002
 Born           2   9.8597055124704712E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0967925944632722     
 Born           1   1.7711010752945101E-002
 Born           2   2.0795916820207914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5481086146108844     
 Born           1   1.6201734773230378E-002
 Born           2   1.8320139482049728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5480709299907063     
 Born           1   1.6201734773121743E-002
 Born           2   1.8320139505146456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0957492047881185     
 Born           1   1.6201734773214824E-002
 Born           2   1.8320139475760677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5482996820827064     
 Born           1   1.7711010752978536E-002
 Born           2   2.0795916821471301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0953293398168986     
 Born           1   1.6201734773109086E-002
 Born           2   1.8320139506563756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0957492047867703     
 Born           1   1.6201734773128675E-002
 Born           2   1.8320139470333473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0953293581085566     
 Born           1   1.7711010752940664E-002
 Born           2   2.0795916821962675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5481086146121927     
 Born           1   1.6201734773217579E-002
 Born           2   1.8320139475911395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0957492047897848     
 Born           1   1.6201734773122346E-002
 Born           2   1.8320139502220703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5480709299945672     
 Born           1   1.6201734773228751E-002
 Born           2   1.8320139476528127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5482996820846662     
 Born           1   1.7711010752952588E-002
 Born           2   2.0795916818631793E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0666461377084     
 Born           1   1.2163067071370525E-002
 Born           2   9.8597055124704712E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4851849426292469     
 Born           1   1.7711010752945101E-002
 Born           2   2.0795916820207914E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5481086146108844     
 Born           1   1.6201734773230378E-002
 Born           2   1.8320139482049728E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5480709299907063     
 Born           1   1.6201734773121743E-002
 Born           2   1.8320139505146456E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0957492047881185     
 Born           1   1.6201734773214824E-002
 Born           2   1.8320139475760677E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5482996820827064     
 Born           1   1.7711010752978536E-002
 Born           2   2.0795916821471301E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0953293398168986     
 Born           1   1.6201734773109086E-002
 Born           2   1.8320139506563756E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0957492047867703     
 Born           1   1.6201734773128675E-002
 Born           2   1.8320139470333473E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0953293581085566     
 Born           1   1.7711010752940664E-002
 Born           2   2.0795916821962675E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5481086146121927     
 Born           1   1.6201734773217579E-002
 Born           2   1.8320139475911395E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0957492047897848     
 Born           1   1.6201734773122346E-002
 Born           2   1.8320139502220703E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5480709299945672     
 Born           1   1.6201734773228751E-002
 Born           2   1.8320139476528127E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5482996820846662     
 Born           1   1.7711010752952588E-002
 Born           2   2.0795916818631793E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.985700967204840     
 Born           1   1.2275245116289926E-002
 Born           2   9.9902723222956586E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1606656104385635     
 Born           1   1.7860637375434786E-002
 Born           2   2.1060513060285210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5176725307307524     
 Born           1   1.6339826722817367E-002
 Born           2   1.8553610846386650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5176352025048776     
 Born           1   1.6339826722719747E-002
 Born           2   1.8553610857026258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0348806111890312     
 Born           1   1.6339826722820742E-002
 Born           2   1.8553610847825294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5178613249384036     
 Born           1   1.7860637375436538E-002
 Born           2   2.1060513049571849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0344656484770436     
 Born           1   1.6339826722728878E-002
 Born           2   1.8553610855397847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0348806111876927     
 Born           1   1.6339826722722363E-002
 Born           2   1.8553610858986634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0344656674003438     
 Born           1   1.7860637375400550E-002
 Born           2   2.1060513064212197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5176725307320469     
 Born           1   1.6339826722843037E-002
 Born           2   1.8553610850520526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0348806111906743     
 Born           1   1.6339826722733614E-002
 Born           2   1.8553610843357270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5176352025086870     
 Born           1   1.6339826722812582E-002
 Born           2   1.8553610840076901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5178613249403479     
 Born           1   1.7860637375416683E-002
 Born           2   2.1060513049563006E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6734158911552     
 Born           1   1.2275245116289926E-002
 Born           2   9.9902723222956586E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5465752859356563     
 Born           1   1.7860637375434786E-002
 Born           2   2.1060513060285210E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5176725307307524     
 Born           1   1.6339826722817367E-002
 Born           2   1.8553610846386650E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5176352025048776     
 Born           1   1.6339826722719747E-002
 Born           2   1.8553610857026258E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0348806111890312     
 Born           1   1.6339826722820742E-002
 Born           2   1.8553610847825294E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5178613249384036     
 Born           1   1.7860637375436538E-002
 Born           2   2.1060513049571849E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0344656484770436     
 Born           1   1.6339826722728878E-002
 Born           2   1.8553610855397847E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0348806111876927     
 Born           1   1.6339826722722363E-002
 Born           2   1.8553610858986634E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0344656674003438     
 Born           1   1.7860637375400550E-002
 Born           2   2.1060513064212197E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5176725307320469     
 Born           1   1.6339826722843037E-002
 Born           2   1.8553610850520526E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0348806111906743     
 Born           1   1.6339826722733614E-002
 Born           2   1.8553610843357270E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5176352025086870     
 Born           1   1.6339826722812582E-002
 Born           2   1.8553610840076901E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5178613249403479     
 Born           1   1.7860637375416683E-002
 Born           2   2.1060513049563006E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.196770523238582     
 Born           1   1.2416106940826703E-002
 Born           2   1.0152638464463848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2404999958816747     
 Born           1   1.8049050408253567E-002
 Born           2   2.1389647863875982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4828238147475425     
 Born           1   1.6513657592918014E-002
 Born           2   1.8844023728850656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4827868936845126     
 Born           1   1.6513657592820689E-002
 Born           2   1.8844023741618607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9651872636136174     
 Born           1   1.6513657592942786E-002
 Born           2   1.8844023723200716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4830100061695592     
 Born           1   1.8049050408258674E-002
 Born           2   2.1389647860715627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9647779128843794     
 Born           1   1.6513657592835289E-002
 Born           2   1.8844023737330435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9651872636122851     
 Born           1   1.6513657592834623E-002
 Born           2   1.8844023730297554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9647779325235808     
 Born           1   1.8049050408232688E-002
 Born           2   2.1389647876385967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4828238147488153     
 Born           1   1.6513657592931771E-002
 Born           2   1.8844023727119368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9651872636152525     
 Born           1   1.6513657592847588E-002
 Born           2   1.8844023707760586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4827868936882651     
 Born           1   1.6513657592911086E-002
 Born           2   1.8844023723594057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4830100061714755     
 Born           1   1.8049050408239876E-002
 Born           2   2.1389647864402220E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9180007527368     
 Born           1   1.2416106940826703E-002
 Born           2   1.0152638464463848E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6234333985940710     
 Born           1   1.8049050408253567E-002
 Born           2   2.1389647863875982E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4828238147475425     
 Born           1   1.6513657592918014E-002
 Born           2   1.8844023728850656E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4827868936845126     
 Born           1   1.6513657592820689E-002
 Born           2   1.8844023741618607E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9651872636136174     
 Born           1   1.6513657592942786E-002
 Born           2   1.8844023723200716E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4830100061695592     
 Born           1   1.8049050408258674E-002
 Born           2   2.1389647860715627E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9647779128843794     
 Born           1   1.6513657592835289E-002
 Born           2   1.8844023737330435E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9651872636122851     
 Born           1   1.6513657592834623E-002
 Born           2   1.8844023730297554E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9647779325235808     
 Born           1   1.8049050408232688E-002
 Born           2   2.1389647876385967E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4828238147488153     
 Born           1   1.6513657592931771E-002
 Born           2   1.8844023727119368E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9651872636152525     
 Born           1   1.6513657592847588E-002
 Born           2   1.8844023707760586E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4827868936882651     
 Born           1   1.6513657592911086E-002
 Born           2   1.8844023723594057E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4830100061714755     
 Born           1   1.8049050408239876E-002
 Born           2   2.1389647864402220E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.100116567814549     
 Born           1   1.2589624611760409E-002
 Born           2   1.0350631956559441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3383094998906673     
 Born           1   1.8281810380097741E-002
 Born           2   2.1791117710357163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4441950334531821     
 Born           1   1.6728330226880573E-002
 Born           2   1.9198254838267128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4441585625793514     
 Born           1   1.6728330226772455E-002
 Born           2   1.9198254838275338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8879342178270218     
 Born           1   1.6728330226864072E-002
 Born           2   1.9198254848464995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4443783398780483     
 Born           1   1.8281810380093279E-002
 Born           2   2.1791117716841519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8875310864586163     
 Born           1   1.6728330226756676E-002
 Born           2   1.9198254855738508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8879342178256957     
 Born           1   1.6728330226781832E-002
 Born           2   1.9198254823853179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8875311068822720     
 Born           1   1.8281810380070592E-002
 Born           2   2.1791117735037826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4441950334544376     
 Born           1   1.6728330226867694E-002
 Born           2   1.9198254833988362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8879342178286329     
 Born           1   1.6728330226774085E-002
 Born           2   1.9198254850039965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4441585625830387     
 Born           1   1.6728330226900786E-002
 Born           2   1.9198254840458274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4443783398799361     
 Born           1   1.8281810380114900E-002
 Born           2   2.1791117699815780E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0913978976521     
 Born           1   1.2589624611760409E-002
 Born           2   1.0350631956559441E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7177357287250379     
 Born           1   1.8281810380097741E-002
 Born           2   2.1791117710357163E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4441950334531821     
 Born           1   1.6728330226880573E-002
 Born           2   1.9198254838267128E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4441585625793514     
 Born           1   1.6728330226772455E-002
 Born           2   1.9198254838275338E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8879342178270218     
 Born           1   1.6728330226864072E-002
 Born           2   1.9198254848464995E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4443783398780483     
 Born           1   1.8281810380093279E-002
 Born           2   2.1791117716841519E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8875310864586163     
 Born           1   1.6728330226756676E-002
 Born           2   1.9198254855738508E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8879342178256957     
 Born           1   1.6728330226781832E-002
 Born           2   1.9198254823853179E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8875311068822720     
 Born           1   1.8281810380070592E-002
 Born           2   2.1791117735037826E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4441950334544376     
 Born           1   1.6728330226867694E-002
 Born           2   1.9198254833988362E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8879342178286329     
 Born           1   1.6728330226774085E-002
 Born           2   1.9198254850039965E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4441585625830387     
 Born           1   1.6728330226900786E-002
 Born           2   1.9198254840458274E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4443783398799361     
 Born           1   1.8281810380114900E-002
 Born           2   2.1791117699815780E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.693684489427337     
 Born           1   1.2800504787762623E-002
 Born           2   1.0588843387833026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4563739187763876     
 Born           1   1.8565488610063904E-002
 Born           2   2.2274261160981405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4024426986792320     
 Born           1   1.6989876713210943E-002
 Born           2   1.9624541447889905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4024067131878155     
 Born           1   1.6989876713104830E-002
 Born           2   1.9624541446724313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8044344179840079     
 Born           1   1.6989876713205208E-002
 Born           2   1.9624541458062045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4026228871261801     
 Born           1   1.8565488610079225E-002
 Born           2   2.2274261179817391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8040380070771675     
 Born           1   1.6989876713120744E-002
 Born           2   1.9624541445619416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8044344179826970     
 Born           1   1.6989876713125480E-002
 Born           2   1.9624541419350319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8040380283376400     
 Born           1   1.8565488610053551E-002
 Born           2   2.2274261178935677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4024426986804701     
 Born           1   1.6989876713231510E-002
 Born           2   1.9624541435295338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8044344179856022     
 Born           1   1.6989876713108712E-002
 Born           2   1.9624541456499666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4024067131914353     
 Born           1   1.6989876713219512E-002
 Born           2   1.9624541455255415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4026228871280377     
 Born           1   1.8565488610061649E-002
 Born           2   2.2274261157759444E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.5067826075467     
 Born           1   1.2800504787762623E-002
 Born           2   1.0588843387833026E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8316920324811923     
 Born           1   1.8565488610063904E-002
 Born           2   2.2274261160981405E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4024426986792320     
 Born           1   1.6989876713210943E-002
 Born           2   1.9624541447889905E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4024067131878155     
 Born           1   1.6989876713104830E-002
 Born           2   1.9624541446724313E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8044344179840079     
 Born           1   1.6989876713205208E-002
 Born           2   1.9624541458062045E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4026228871261801     
 Born           1   1.8565488610079225E-002
 Born           2   2.2274261179817391E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8040380070771675     
 Born           1   1.6989876713120744E-002
 Born           2   1.9624541445619416E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8044344179826970     
 Born           1   1.6989876713125480E-002
 Born           2   1.9624541419350319E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8040380283376400     
 Born           1   1.8565488610053551E-002
 Born           2   2.2274261178935677E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4024426986804701     
 Born           1   1.6989876713231510E-002
 Born           2   1.9624541435295338E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8044344179856022     
 Born           1   1.6989876713108712E-002
 Born           2   1.9624541456499666E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4024067131914353     
 Born           1   1.6989876713219512E-002
 Born           2   1.9624541455255415E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4026228871280377     
 Born           1   1.8565488610061649E-002
 Born           2   2.2274261157759444E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.002530943278263     
 Born           1   1.3054191325781648E-002
 Born           2   1.0872656680794881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5970808095245967     
 Born           1   1.8907664507420516E-002
 Born           2   2.2850018947604221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3582037784261956     
 Born           1   1.7305256737114808E-002
 Born           2   2.0132534374891606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3581683063781402     
 Born           1   1.7305256736998433E-002
 Born           2   2.0132534391442159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7159617263116056     
 Born           1   1.7305256737117504E-002
 Born           2   2.0132534391636702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3583806639886244     
 Born           1   1.8907664507413147E-002
 Born           2   2.2850018944550857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7155724337042617     
 Born           1   1.7305256737029089E-002
 Born           2   2.0132534368953153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7159617263103009     
 Born           1   1.7305256737003758E-002
 Born           2   2.0132534388622450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7155724558376235     
 Born           1   1.8907664507407114E-002
 Born           2   2.2850018965121381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3582037784274115     
 Born           1   1.7305256737117886E-002
 Born           2   2.0132534374095845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7159617263131741     
 Born           1   1.7305256736998287E-002
 Born           2   2.0132534385809132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3581683063816867     
 Born           1   1.7305256737120148E-002
 Born           2   2.0132534380433227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3583806639904519     
 Born           1   1.8907664507407260E-002
 Born           2   2.2850018954950659E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4884535907121     
 Born           1   1.3054191325781648E-002
 Born           2   1.0872656680794881E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9675682647251058     
 Born           1   1.8907664507420516E-002
 Born           2   2.2850018947604221E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3582037784261956     
 Born           1   1.7305256737114808E-002
 Born           2   2.0132534374891606E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3581683063781402     
 Born           1   1.7305256736998433E-002
 Born           2   2.0132534391442159E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7159617263116056     
 Born           1   1.7305256737117504E-002
 Born           2   2.0132534391636702E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3583806639886244     
 Born           1   1.8907664507413147E-002
 Born           2   2.2850018944550857E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7155724337042617     
 Born           1   1.7305256737029089E-002
 Born           2   2.0132534368953153E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7159617263103009     
 Born           1   1.7305256737003758E-002
 Born           2   2.0132534388622450E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7155724558376235     
 Born           1   1.8907664507407114E-002
 Born           2   2.2850018965121381E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3582037784274115     
 Born           1   1.7305256737117886E-002
 Born           2   2.0132534374095845E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7159617263131741     
 Born           1   1.7305256736998287E-002
 Born           2   2.0132534385809132E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3581683063816867     
 Born           1   1.7305256737120148E-002
 Born           2   2.0132534380433227E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3583806639904519     
 Born           1   1.8907664507407260E-002
 Born           2   2.2850018954950659E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.085461858297492     
 Born           1   1.3356814610354957E-002
 Born           2   1.1208236531532255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7625765430905913     
 Born           1   1.9316849882710690E-002
 Born           2   2.3530906357141117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3120351199119202     
 Born           1   1.7682289135772161E-002
 Born           2   2.0733274137045854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3120001841370312     
 Born           1   1.7682289135674805E-002
 Born           2   2.0733274132681259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6236297805078168     
 Born           1   1.7682289135766822E-002
 Born           2   2.0733274122003403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3122085603762979     
 Born           1   1.9316849882719013E-002
 Born           2   2.3530906368517190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6232479134395232     
 Born           1   1.7682289135667634E-002
 Born           2   2.0733274134701457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6236297805065210     
 Born           1   1.7682289135636766E-002
 Born           2   2.0733274141279308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6232479364655665     
 Born           1   1.9316849882709083E-002
 Born           2   2.3530906357385757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3120351199131166     
 Born           1   1.7682289135768890E-002
 Born           2   2.0733274151700920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6236297805093569     
 Born           1   1.7682289135684075E-002
 Born           2   2.0733274108224667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3120001841405045     
 Born           1   1.7682289135769157E-002
 Born           2   2.0733274143916304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3122085603780866     
 Born           1   1.9316849882732110E-002
 Born           2   2.3530906363211263E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.35802030607681     
 Born           1   1.3356814610354957E-002
 Born           2   1.1208236531532255E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1273103109802900     
 Born           1   1.9316849882710690E-002
 Born           2   2.3530906357141117E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3120351199119202     
 Born           1   1.7682289135772161E-002
 Born           2   2.0733274137045854E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3120001841370312     
 Born           1   1.7682289135674805E-002
 Born           2   2.0733274132681259E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6236297805078168     
 Born           1   1.7682289135766822E-002
 Born           2   2.0733274122003403E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3122085603762979     
 Born           1   1.9316849882719013E-002
 Born           2   2.3530906368517190E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6232479134395232     
 Born           1   1.7682289135667634E-002
 Born           2   2.0733274134701457E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6236297805065210     
 Born           1   1.7682289135636766E-002
 Born           2   2.0733274141279308E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6232479364655665     
 Born           1   1.9316849882709083E-002
 Born           2   2.3530906357385757E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3120351199131166     
 Born           1   1.7682289135768890E-002
 Born           2   2.0733274151700920E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6236297805093569     
 Born           1   1.7682289135684075E-002
 Born           2   2.0733274108224667E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3120001841405045     
 Born           1   1.7682289135769157E-002
 Born           2   2.0733274143916304E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3122085603780866     
 Born           1   1.9316849882732110E-002
 Born           2   2.3530906363211263E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.042671217024946     
 Born           1   1.3715035603164578E-002
 Born           2   1.1602422757198420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9540676630888330     
 Born           1   1.9802270539598207E-002
 Born           2   2.4330803236477137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2833860915231736     
 Born           1   1.8129452686880966E-002
 Born           2   2.1439005880874820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2642931331379255     
 Born           1   1.8129452686766110E-002
 Born           2   2.1439005857593764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5733029918116079     
 Born           1   1.8129452686867917E-002
 Born           2   2.1439005870177346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2899169500234162     
 Born           1   1.9802270539622805E-002
 Born           2   2.4330803222151754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5278459358922660     
 Born           1   1.8129452686729740E-002
 Born           2   2.1439005873327648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5733029918096264     
 Born           1   1.8129452686733407E-002
 Born           2   2.1439005890644169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5278459598141580     
 Born           1   1.9802270539640263E-002
 Born           2   2.4330803217417815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2833860915250774     
 Born           1   1.8129452686850036E-002
 Born           2   2.1439005878338763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5733029918156740     
 Born           1   1.8129452686756305E-002
 Born           2   2.1439005874970187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2642931331413192     
 Born           1   1.8129452686860621E-002
 Born           2   2.1439005870108808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2899169500253063     
 Born           1   1.9802270539636440E-002
 Born           2   2.4330803239673572E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.41621823497587     
 Born           1   1.3715035603164578E-002
 Born           2   1.1602422757198420E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3118074028103779     
 Born           1   1.9802270539598207E-002
 Born           2   2.4330803236477137E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2833860915231736     
 Born           1   1.8129452686880966E-002
 Born           2   2.1439005880874820E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2642931331379255     
 Born           1   1.8129452686766110E-002
 Born           2   2.1439005857593764E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5733029918116079     
 Born           1   1.8129452686867917E-002
 Born           2   2.1439005870177346E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2899169500234162     
 Born           1   1.9802270539622805E-002
 Born           2   2.4330803222151754E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5278459358922660     
 Born           1   1.8129452686729740E-002
 Born           2   2.1439005873327648E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5733029918096264     
 Born           1   1.8129452686733407E-002
 Born           2   2.1439005890644169E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5278459598141580     
 Born           1   1.9802270539640263E-002
 Born           2   2.4330803217417815E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2833860915250774     
 Born           1   1.8129452686850036E-002
 Born           2   2.1439005878338763E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5733029918156740     
 Born           1   1.8129452686756305E-002
 Born           2   2.1439005874970187E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2642931331413192     
 Born           1   1.8129452686860621E-002
 Born           2   2.1439005870108808E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2899169500253063     
 Born           1   1.9802270539636440E-002
 Born           2   2.4330803239673572E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.019042510153376     
 Born           1   1.4135696799284359E-002
 Born           2   1.2062449247406859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1705306233861288     
 Born           1   2.0373388010280949E-002
 Born           2   2.5264397239432382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3013715618741113     
 Born           1   1.8655448631420560E-002
 Born           2   2.2262689162408423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2233780233416240     
 Born           1   1.8655448631299483E-002
 Born           2   2.2262689167815082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6094331033005282     
 Born           1   1.8655448631448912E-002
 Born           2   2.2262689163451988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3080615995538065     
 Born           1   2.0373388010295500E-002
 Born           2   2.5264397261323725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4295764091040732     
 Born           1   1.8655448631278663E-002
 Born           2   2.2262689179372833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6094331032984668     
 Born           1   1.8655448631307300E-002
 Born           2   2.2262689165666735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4295764339068118     
 Born           1   2.0373388010278378E-002
 Born           2   2.5264397239257826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3013715618760426     
 Born           1   1.8655448631432155E-002
 Born           2   2.2262689154796012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6094331033046965     
 Born           1   1.8655448631287198E-002
 Born           2   2.2262689169223460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2233780233466671     
 Born           1   1.8655448631420549E-002
 Born           2   2.2262689156582385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3080615995557170     
 Born           1   2.0373388010271019E-002
 Born           2   2.5264397253766822E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.91783391093600     
 Born           1   1.4135696799284359E-002
 Born           2   1.2062449247406859E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5195542638938289     
 Born           1   2.0373388010280949E-002
 Born           2   2.5264397239432382E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3013715618741113     
 Born           1   1.8655448631420560E-002
 Born           2   2.2262689162408423E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2233780233416240     
 Born           1   1.8655448631299483E-002
 Born           2   2.2262689167815082E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6094331033005282     
 Born           1   1.8655448631448912E-002
 Born           2   2.2262689163451988E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3080615995538065     
 Born           1   2.0373388010295500E-002
 Born           2   2.5264397261323725E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4295764091040732     
 Born           1   1.8655448631278663E-002
 Born           2   2.2262689179372833E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6094331032984668     
 Born           1   1.8655448631307300E-002
 Born           2   2.2262689165666735E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4295764339068118     
 Born           1   2.0373388010278378E-002
 Born           2   2.5264397239257826E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3013715618760426     
 Born           1   1.8655448631432155E-002
 Born           2   2.2262689154796012E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6094331033046965     
 Born           1   1.8655448631287198E-002
 Born           2   2.2262689169223460E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2233780233466671     
 Born           1   1.8655448631420549E-002
 Born           2   2.2262689156582385E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3080615995557170     
 Born           1   2.0373388010271019E-002
 Born           2   2.5264397253766822E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.190201782488398     
 Born           1   1.4625138552380203E-002
 Born           2   1.2595349863377158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4065542225710201     
 Born           1   2.1038973545306670E-002
 Born           2   2.6346013742719915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3243351683077531     
 Born           1   1.9268352439669265E-002
 Born           2   2.3216966660578314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2463264685165858     
 Born           1   1.9268352439550579E-002
 Born           2   2.3216966660549511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6555462295168475     
 Born           1   1.9268352439703630E-002
 Born           2   2.3216966647176874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3312111299726097     
 Born           1   2.1038973545297560E-002
 Born           2   2.6346013760731637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3277724000657019     
 Born           1   1.9268352439559280E-002
 Born           2   2.3216966645663033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6555462295147025     
 Born           1   1.9268352439548057E-002
 Born           2   2.3216966650181438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3277724257126504     
 Born           1   2.1038973545300071E-002
 Born           2   2.6346013756356302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3243351683097129     
 Born           1   1.9268352439680832E-002
 Born           2   2.3216966660063873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6555462295211347     
 Born           1   1.9268352439549857E-002
 Born           2   2.3216966665661880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2463264685217519     
 Born           1   1.9268352439670018E-002
 Born           2   2.3216966651706596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3312111299745495     
 Born           1   2.1038973545320461E-002
 Born           2   2.6346013764524783E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.03634534776336     
 Born           1   1.4625138552380203E-002
 Born           2   1.2595349863377158E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7444478772267695     
 Born           1   2.1038973545306670E-002
 Born           2   2.6346013742719915E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3243351683077531     
 Born           1   1.9268352439669265E-002
 Born           2   2.3216966660578314E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2463264685165858     
 Born           1   1.9268352439550579E-002
 Born           2   2.3216966660549511E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6555462295168475     
 Born           1   1.9268352439703630E-002
 Born           2   2.3216966647176874E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3312111299726097     
 Born           1   2.1038973545297560E-002
 Born           2   2.6346013760731637E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3277724000657019     
 Born           1   1.9268352439559280E-002
 Born           2   2.3216966645663033E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6555462295147025     
 Born           1   1.9268352439548057E-002
 Born           2   2.3216966650181438E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3277724257126504     
 Born           1   2.1038973545300071E-002
 Born           2   2.6346013756356302E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3243351683097129     
 Born           1   1.9268352439680832E-002
 Born           2   2.3216966660063873E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6555462295211347     
 Born           1   1.9268352439549857E-002
 Born           2   2.3216966665661880E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2463264685217519     
 Born           1   1.9268352439670018E-002
 Born           2   2.3216966651706596E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3312111299745495     
 Born           1   2.1038973545320461E-002
 Born           2   2.6346013764524783E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.711242449537128     
 Born           1   1.5187967988181702E-002
 Born           2   1.3206842373835005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6492781083420516     
 Born           1   2.1805453073932581E-002
 Born           2   2.7587422318666730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3524094789807828     
 Born           1   1.9974096470949929E-002
 Born           2   2.4312230851677848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2742602633999698     
 Born           1   1.9974096470818450E-002
 Born           2   2.4312230862081080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7119089371924012     
 Born           1   1.9974096470945366E-002
 Born           2   2.4312230854362136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3594995404824988     
 Born           1   2.1805453073944797E-002
 Born           2   2.7587422328241377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2677079021877722     
 Born           1   1.9974096470811803E-002
 Born           2   2.4312230845165134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7119089371901550     
 Born           1   1.9974096470825681E-002
 Born           2   2.4312230845585916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2677095253150590     
 Born           1   2.1805453073931731E-002
 Born           2   2.7587422334324470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3524094789827754     
 Born           1   1.9974096470972789E-002
 Born           2   2.4312230840115984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7119089371968181     
 Born           1   1.9974096470815703E-002
 Born           2   2.4312230835173849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2742602634052709     
 Born           1   1.9974096470946494E-002
 Born           2   2.4312230856920237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3594995404844687     
 Born           1   2.1805453073937772E-002
 Born           2   2.7587422334644614E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.81420772003241     
 Born           1   1.5187967988181702E-002
 Born           2   1.3206842373835005E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9727195542235805     
 Born           1   2.1805453073932581E-002
 Born           2   2.7587422318666730E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3524094789807828     
 Born           1   1.9974096470949929E-002
 Born           2   2.4312230851677848E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2742602633999698     
 Born           1   1.9974096470818450E-002
 Born           2   2.4312230862081080E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7119089371924012     
 Born           1   1.9974096470945366E-002
 Born           2   2.4312230854362136E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3594995404824988     
 Born           1   2.1805453073944797E-002
 Born           2   2.7587422328241377E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2677079021877722     
 Born           1   1.9974096470811803E-002
 Born           2   2.4312230845165134E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7119089371901550     
 Born           1   1.9974096470825681E-002
 Born           2   2.4312230845585916E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2677095253150590     
 Born           1   2.1805453073931731E-002
 Born           2   2.7587422334324470E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3524094789827754     
 Born           1   1.9974096470972789E-002
 Born           2   2.4312230840115984E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7119089371968181     
 Born           1   1.9974096470815703E-002
 Born           2   2.4312230835173849E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2742602634052709     
 Born           1   1.9974096470946494E-002
 Born           2   2.4312230856920237E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3594995404844687     
 Born           1   2.1805453073937772E-002
 Born           2   2.7587422334644614E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.618059000844667     
 Born           1   1.5824997740294472E-002
 Born           2   1.3899402464659069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8753698641823231     
 Born           1   2.2674150296552419E-002
 Born           2   2.8994058172757034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3851800637091074     
 Born           1   2.0773940842357508E-002
 Born           2   2.5553293349593857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3067780350096649     
 Born           1   2.0773940842183286E-002
 Born           2   2.5553293367797348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7776920551119781     
 Born           1   2.0773940842344740E-002
 Born           2   2.5553293353441437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3925120908289919     
 Born           1   2.2674150296575157E-002
 Born           2   2.8994058148108647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3311895200749877     
 Born           1   2.0773940842203908E-002
 Born           2   2.5553293352352928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7776920551096369     
 Born           1   2.0773940842189934E-002
 Born           2   2.5553293361163599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3311905410655163     
 Born           1   2.2674150296542763E-002
 Born           2   2.8994058168639234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3851800637111453     
 Born           1   2.0773940842338003E-002
 Born           2   2.5553293344406651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7776920551165531     
 Born           1   2.0773940842205400E-002
 Born           2   2.5553293351149993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3067780350151250     
 Born           1   2.0773940842350510E-002
 Born           2   2.5553293356595489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3925120908310040     
 Born           1   2.2674150296564079E-002
 Born           2   2.8994058166750961E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.09468950486996     
 Born           1   1.5824997740294472E-002
 Born           2   1.3899402464659069E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1800249731580710     
 Born           1   2.2674150296552419E-002
 Born           2   2.8994058172757034E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3851800637091074     
 Born           1   2.0773940842357508E-002
 Born           2   2.5553293349593857E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3067780350096649     
 Born           1   2.0773940842183286E-002
 Born           2   2.5553293367797348E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7776920551119781     
 Born           1   2.0773940842344740E-002
 Born           2   2.5553293353441437E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3925120908289919     
 Born           1   2.2674150296575157E-002
 Born           2   2.8994058148108647E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3311895200749877     
 Born           1   2.0773940842203908E-002
 Born           2   2.5553293352352928E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7776920551096369     
 Born           1   2.0773940842189934E-002
 Born           2   2.5553293361163599E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3311905410655163     
 Born           1   2.2674150296542763E-002
 Born           2   2.8994058168639234E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3851800637111453     
 Born           1   2.0773940842338003E-002
 Born           2   2.5553293344406651E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7776920551165531     
 Born           1   2.0773940842205400E-002
 Born           2   2.5553293351149993E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3067780350151250     
 Born           1   2.0773940842350510E-002
 Born           2   2.5553293356595489E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3925120908310040     
 Born           1   2.2674150296564079E-002
 Born           2   2.8994058166750961E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.822048620549438     
 Born           1   1.6530070407529854E-002
 Born           2   1.4669217078053813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3052330123678155     
 Born           1   2.3637052241911184E-002
 Born           2   3.0559045123680410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4213546079784223     
 Born           1   2.1660586602639535E-002
 Born           2   2.6934115882769807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3426277229679915     
 Born           1   2.1660586602490841E-002
 Born           2   2.6934115869521694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8503075959266946     
 Born           1   2.1660586602636572E-002
 Born           2   2.6934115878330840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4289531090949690     
 Born           1   2.3637052241911104E-002
 Born           2   3.0559045123149497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4011882622390992     
 Born           1   2.1660586602481244E-002
 Born           2   2.6934115878326455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8503075959242405     
 Born           1   2.1660586602478198E-002
 Born           2   2.6934115879312205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4011886053002716     
 Born           1   2.3637052241910268E-002
 Born           2   3.0559045125203816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4213546079805033     
 Born           1   2.1660586602640537E-002
 Born           2   2.6934115869407886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8503075959314375     
 Born           1   2.1660586602490452E-002
 Born           2   2.6934115872282225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3426277229736101     
 Born           1   2.1660586602648441E-002
 Born           2   2.6934115882215577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4289531090970220     
 Born           1   2.3637052241906372E-002
 Born           2   3.0559045127571964E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.43516850621120     
 Born           1   1.6530070407529854E-002
 Born           2   1.4669217078053813E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3317552403669142     
 Born           1   2.3637052241911184E-002
 Born           2   3.0559045123680410E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4213546079784223     
 Born           1   2.1660586602639535E-002
 Born           2   2.6934115882769807E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3426277229679915     
 Born           1   2.1660586602490841E-002
 Born           2   2.6934115869521694E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8503075959266946     
 Born           1   2.1660586602636572E-002
 Born           2   2.6934115878330840E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4289531090949690     
 Born           1   2.3637052241911104E-002
 Born           2   3.0559045123149497E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4011882622390992     
 Born           1   2.1660586602481244E-002
 Born           2   2.6934115878326455E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8503075959242405     
 Born           1   2.1660586602478198E-002
 Born           2   2.6934115879312205E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4011886053002716     
 Born           1   2.3637052241910268E-002
 Born           2   3.0559045125203816E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4213546079805033     
 Born           1   2.1660586602640537E-002
 Born           2   2.6934115869407886E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8503075959314375     
 Born           1   2.1660586602490452E-002
 Born           2   2.6934115872282225E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3426277229736101     
 Born           1   2.1660586602648441E-002
 Born           2   2.6934115882215577E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4289531090970220     
 Born           1   2.3637052241906372E-002
 Born           2   3.0559045127571964E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.089299832447402     
 Born           1   1.7285717457158067E-002
 Born           2   1.5501887286108535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9159028483296039     
 Born           1   2.4671019583350162E-002
 Born           2   3.2254746181455769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4583578150717424     
 Born           1   2.2612857712549533E-002
 Born           2   2.8430360145379035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3793126476115618     
 Born           1   2.2612857712407786E-002
 Born           2   2.8430360113167686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9245968253200152     
 Born           1   2.2612857712572734E-002
 Born           2   2.8430360131604375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4662391586820545     
 Born           1   2.4671019583368353E-002
 Born           2   3.2254746178809828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4730148090331623     
 Born           1   2.2612857712391913E-002
 Born           2   2.8430360149820107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9245968253174510     
 Born           1   2.2612857712387236E-002
 Born           2   2.8430360153020302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4730143890002099     
 Born           1   2.4671019583348715E-002
 Born           2   3.2254746178433901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4583578150738719     
 Born           1   2.2612857712563439E-002
 Born           2   2.8430360145510183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9245968253249446     
 Born           1   2.2612857712409548E-002
 Born           2   2.8430360126248054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3793126476173403     
 Born           1   2.2612857712572775E-002
 Born           2   2.8430360145798133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4662391586841559     
 Born           1   2.4671019583356973E-002
 Born           2   3.2254746179638511E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   908.01771328170889     
 Born           1   1.7285717457158067E-002
 Born           2   1.5501887286108535E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9159028483296039     
 Born           1   2.4671019583350162E-002
 Born           2   3.2254746181455769E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4583578150717424     
 Born           1   2.2612857712549533E-002
 Born           2   2.8430360145379035E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3793126476115618     
 Born           1   2.2612857712407786E-002
 Born           2   2.8430360113167686E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9245968253200152     
 Born           1   2.2612857712572734E-002
 Born           2   2.8430360131604375E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4662391586820545     
 Born           1   2.4671019583368353E-002
 Born           2   3.2254746178809828E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4730148090331623     
 Born           1   2.2612857712391913E-002
 Born           2   2.8430360149820107E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9245968253174510     
 Born           1   2.2612857712387236E-002
 Born           2   2.8430360153020302E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4730143890002099     
 Born           1   2.4671019583348715E-002
 Born           2   3.2254746178433901E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4583578150738719     
 Born           1   2.2612857712563439E-002
 Born           2   2.8430360145510183E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9245968253249446     
 Born           1   2.2612857712409548E-002
 Born           2   2.8430360126248054E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3793126476173403     
 Born           1   2.2612857712572775E-002
 Born           2   2.8430360145798133E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4662391586841559     
 Born           1   2.4671019583356973E-002
 Born           2   3.2254746179638511E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   44.976662381697516     
 Born           1   1.8058360145433730E-002
 Born           2   1.6367428485907462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5732193609216401     
 Born           1   2.5731336629482272E-002
 Born           2   3.4022841564327591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4919643074571018     
 Born           1   2.3589769773348996E-002
 Born           2   2.9990636774687564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4127335171617705     
 Born           1   2.3589769773178608E-002
 Born           2   2.9990636787064257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9920942207984300     
 Born           1   2.3589769773350529E-002
 Born           2   2.9990636783034938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5001300955724410     
 Born           1   2.5731336629468398E-002
 Born           2   3.4022841593484383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5389428656697470     
 Born           1   2.3589769773190005E-002
 Born           2   2.9990636788095279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9920942207957797     
 Born           1   2.3589769773176669E-002
 Born           2   2.9990636787081913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5389415910826125     
 Born           1   2.5731336629473942E-002
 Born           2   3.4022841566674462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4919643074592748     
 Born           1   2.3589769773368328E-002
 Born           2   2.9990636770284748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9920942208035433     
 Born           1   2.3589769773179843E-002
 Born           2   2.9990636791859883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4127335171676831     
 Born           1   2.3589769773364820E-002
 Born           2   2.9990636782862489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5001300955745833     
 Born           1   2.5731336629468537E-002
 Born           2   3.4022841590441420E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.60557889003587     
 Born           1   1.8058360145433730E-002
 Born           2   1.6367428485907462E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5732193609216401     
 Born           1   2.5731336629482272E-002
 Born           2   3.4022841564327591E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4919643074571018     
 Born           1   2.3589769773348996E-002
 Born           2   2.9990636774687564E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4127335171617705     
 Born           1   2.3589769773178608E-002
 Born           2   2.9990636787064257E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9920942207984300     
 Born           1   2.3589769773350529E-002
 Born           2   2.9990636783034938E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5001300955724410     
 Born           1   2.5731336629468398E-002
 Born           2   3.4022841593484383E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5389428656697470     
 Born           1   2.3589769773190005E-002
 Born           2   2.9990636788095279E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9920942207957797     
 Born           1   2.3589769773176669E-002
 Born           2   2.9990636787081913E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5389415910826125     
 Born           1   2.5731336629473942E-002
 Born           2   3.4022841566674462E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4919643074592748     
 Born           1   2.3589769773368328E-002
 Born           2   2.9990636770284748E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9920942208035433     
 Born           1   2.3589769773179843E-002
 Born           2   2.9990636791859883E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4127335171676831     
 Born           1   2.3589769773364820E-002
 Born           2   2.9990636782862489E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5001300955745833     
 Born           1   2.5731336629468537E-002
 Born           2   3.4022841590441420E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   51.996898655249296     
 Born           1   1.8795300683596979E-002
 Born           2   1.7216585915029682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2353257291013691     
 Born           1   2.6747481243906506E-002
 Born           2   3.5766725441556371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5162373037891910     
 Born           1   2.4526625665590850E-002
 Born           2   3.1529792673351371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4371260163886150     
 Born           1   2.4526625665398573E-002
 Born           2   3.1529792681372394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0409038049918733     
 Born           1   2.4526625665579681E-002
 Born           2   3.1529792669177146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5246667243731604     
 Born           1   2.6747481243893114E-002
 Born           2   3.5766725457632839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5880769197343838     
 Born           1   2.4526625665430239E-002
 Born           2   3.1529792659513049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0409038049891723     
 Born           1   2.4526625665404624E-002
 Born           2   3.1529792678902127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5880747012390044     
 Born           1   2.6747481243890512E-002
 Born           2   3.5766725439075852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5162373037913959     
 Born           1   2.4526625665580969E-002
 Born           2   3.1529792686446386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0409038049971571     
 Born           1   2.4526625665427002E-002
 Born           2   3.1529792669544162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4371260163946151     
 Born           1   2.4526625665581805E-002
 Born           2   3.1529792679357452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5246667243753387     
 Born           1   2.6747481243890717E-002
 Born           2   3.5766725455103212E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.63334758101519     
 Born           1   1.8795300683596979E-002
 Born           2   1.7216585915029682E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2353257291013691     
 Born           1   2.6747481243906506E-002
 Born           2   3.5766725441556371E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5162373037891910     
 Born           1   2.4526625665590850E-002
 Born           2   3.1529792673351371E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4371260163886150     
 Born           1   2.4526625665398573E-002
 Born           2   3.1529792681372394E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0409038049918733     
 Born           1   2.4526625665579681E-002
 Born           2   3.1529792669177146E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5246667243731604     
 Born           1   2.6747481243893114E-002
 Born           2   3.5766725457632839E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5880769197343838     
 Born           1   2.4526625665430239E-002
 Born           2   3.1529792659513049E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0409038049891723     
 Born           1   2.4526625665404624E-002
 Born           2   3.1529792678902127E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5880747012390044     
 Born           1   2.6747481243890512E-002
 Born           2   3.5766725439075852E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5162373037913959     
 Born           1   2.4526625665580969E-002
 Born           2   3.1529792686446386E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0409038049971571     
 Born           1   2.4526625665427002E-002
 Born           2   3.1529792669544162E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4371260163946151     
 Born           1   2.4526625665581805E-002
 Born           2   3.1529792679357452E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5246667243753387     
 Born           1   2.6747481243890717E-002
 Born           2   3.5766725455103212E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.406533452549482     
 Born           1   1.9427632907184460E-002
 Born           2   1.7982442932491854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8382175785212507     
 Born           1   2.7626481163974613E-002
 Born           2   3.7353810289176718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5241882256812032     
 Born           1   2.5338064315970354E-002
 Born           2   3.2930926922850410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4456972765285392     
 Born           1   2.5338064315763839E-002
 Born           2   3.2930926911525742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0570198125462333     
 Born           1   2.5338064315959488E-002
 Born           2   3.2930926917573253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5328318580858995     
 Born           1   2.7626481163960586E-002
 Born           2   3.7353810297228410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6075367136986873     
 Born           1   2.5338064315768051E-002
 Born           2   3.2930926911942577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0570198125435244     
 Born           1   2.5338064315764602E-002
 Born           2   3.2930926913753005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6075334800095584     
 Born           1   2.7626481163968521E-002
 Born           2   3.7353810293115239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5241882256834116     
 Born           1   2.5338064315952823E-002
 Born           2   3.2930926917573104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0570198125516521     
 Born           1   2.5338064315773286E-002
 Born           2   3.2930926906992293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4456972765345513     
 Born           1   2.5338064315954624E-002
 Born           2   3.2930926928731767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5328318580880964     
 Born           1   2.7626481163972597E-002
 Born           2   3.7353810290604890E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.53015629206459     
 Born           1   1.9427632907184460E-002
 Born           2   1.7982442932491854E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8382175785212507     
 Born           1   2.7626481163974613E-002
 Born           2   3.7353810289176718E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5241882256812032     
 Born           1   2.5338064315970354E-002
 Born           2   3.2930926922850410E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4456972765285392     
 Born           1   2.5338064315763839E-002
 Born           2   3.2930926911525742E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0570198125462333     
 Born           1   2.5338064315959488E-002
 Born           2   3.2930926917573253E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5328318580858995     
 Born           1   2.7626481163960586E-002
 Born           2   3.7353810297228410E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6075367136986873     
 Born           1   2.5338064315768051E-002
 Born           2   3.2930926911942577E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0570198125435244     
 Born           1   2.5338064315764602E-002
 Born           2   3.2930926913753005E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6075334800095584     
 Born           1   2.7626481163968521E-002
 Born           2   3.7353810293115239E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5241882256834116     
 Born           1   2.5338064315952823E-002
 Born           2   3.2930926917573104E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0570198125516521     
 Born           1   2.5338064315773286E-002
 Born           2   3.2930926906992293E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4456972765345513     
 Born           1   2.5338064315954624E-002
 Born           2   3.2930926928731767E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5328318580880964     
 Born           1   2.7626481163972597E-002
 Born           2   3.7353810290604890E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.202667923850647     
 Born           1   1.9883276067611699E-002
 Born           2   1.8591757279452229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3062404076911740     
 Born           1   2.8269556657831631E-002
 Born           2   3.8636545524303445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5094780362608335     
 Born           1   2.5933304890311020E-002
 Born           2   3.4063904741683667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4322741869006714     
 Born           1   2.5933304890129249E-002
 Born           2   3.4063904715988543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0277349265578035     
 Born           1   2.5933304890311652E-002
 Born           2   3.4063904722857106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5182572156536387     
 Born           1   2.8269556657840658E-002
 Born           2   3.8636545538048608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5855575464985110     
 Born           1   2.5933304890127622E-002
 Born           2   3.4063904719774590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0277349265551550     
 Born           1   2.5933304890113234E-002
 Born           2   3.4063904730473457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5855532671071257     
 Born           1   2.8269556657836110E-002
 Born           2   3.8636545536977633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5094780362630340     
 Born           1   2.5933304890322799E-002
 Born           2   3.4063904729056716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0277349265633111     
 Born           1   2.5933304890114889E-002
 Born           2   3.4063904718570408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4322741869065991     
 Born           1   2.5933304890311194E-002
 Born           2   3.4063904732272514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5182572156558325     
 Born           1   2.8269556657850099E-002
 Born           2   3.8636545529285991E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.29957179520102     
 Born           1   1.9883276067611699E-002
 Born           2   1.8591757279452229E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3062404076911740     
 Born           1   2.8269556657831631E-002
 Born           2   3.8636545524303445E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5094780362608335     
 Born           1   2.5933304890311020E-002
 Born           2   3.4063904741683667E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4322741869006714     
 Born           1   2.5933304890129249E-002
 Born           2   3.4063904715988543E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0277349265578035     
 Born           1   2.5933304890311652E-002
 Born           2   3.4063904722857106E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5182572156536387     
 Born           1   2.8269556657840658E-002
 Born           2   3.8636545538048608E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5855575464985110     
 Born           1   2.5933304890127622E-002
 Born           2   3.4063904719774590E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0277349265551550     
 Born           1   2.5933304890113234E-002
 Born           2   3.4063904730473457E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5855532671071257     
 Born           1   2.8269556657836110E-002
 Born           2   3.8636545536977633E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5094780362630340     
 Born           1   2.5933304890322799E-002
 Born           2   3.4063904729056716E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0277349265633111     
 Born           1   2.5933304890114889E-002
 Born           2   3.4063904718570408E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4322741869065991     
 Born           1   2.5933304890311194E-002
 Born           2   3.4063904732272514E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5182572156558325     
 Born           1   2.8269556657850099E-002
 Born           2   3.8636545529285991E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.442751358051027     
 Born           1   2.0109400508732535E-002
 Born           2   1.8986149486718665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5761503196626503     
 Born           1   2.8601743001543920E-002
 Born           2   3.9493345517679222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4688709641000246     
 Born           1   2.6243326717609570E-002
 Born           2   3.4821434355528024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3936853888903453     
 Born           1   2.6243326717405750E-002
 Born           2   3.4821434358356470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9465570315503458     
 Born           1   2.6243326717611180E-002
 Born           2   3.4821434340920032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4776864509043657     
 Born           1   2.8601743001545922E-002
 Born           2   3.9493345519267707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5159936910104586     
 Born           1   2.6243326717423222E-002
 Born           2   3.4821434354125974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9465570315478109     
 Born           1   2.6243326717417241E-002
 Born           2   3.4821434336672881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5159883981945832     
 Born           1   2.8601743001536797E-002
 Born           2   3.9493345525022618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4688709641021811     
 Born           1   2.6243326717616460E-002
 Born           2   3.4821434351056679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9465570315558800     
 Born           1   2.6243326717425047E-002
 Born           2   3.4821434341320096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3936853888960936     
 Born           1   2.6243326717624620E-002
 Born           2   3.4821434347351452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4776864509065324     
 Born           1   2.8601743001546061E-002
 Born           2   3.9493345528115759E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.16935768845462     
 Born           1   2.0109400508732535E-002
 Born           2   1.8986149486718665E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5761503196626503     
 Born           1   2.8601743001543920E-002
 Born           2   3.9493345517679222E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4688709641000246     
 Born           1   2.6243326717609570E-002
 Born           2   3.4821434355528024E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3936853888903453     
 Born           1   2.6243326717405750E-002
 Born           2   3.4821434358356470E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9465570315503458     
 Born           1   2.6243326717611180E-002
 Born           2   3.4821434340920032E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4776864509043657     
 Born           1   2.8601743001545922E-002
 Born           2   3.9493345519267707E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5159936910104586     
 Born           1   2.6243326717423222E-002
 Born           2   3.4821434354125974E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9465570315478109     
 Born           1   2.6243326717417241E-002
 Born           2   3.4821434336672881E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5159883981945832     
 Born           1   2.8601743001536797E-002
 Born           2   3.9493345525022618E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4688709641021811     
 Born           1   2.6243326717616460E-002
 Born           2   3.4821434351056679E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9465570315558800     
 Born           1   2.6243326717425047E-002
 Born           2   3.4821434341320096E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3936853888960936     
 Born           1   2.6243326717624620E-002
 Born           2   3.4821434347351452E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4776864509065324     
 Born           1   2.8601743001546061E-002
 Born           2   3.9493345528115759E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.559700778154522     
 Born           1   2.0094321815800512E-002
 Born           2   1.9144332835384337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6244348141023206     
 Born           1   2.8602197345800350E-002
 Born           2   3.9873592886025006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4042321882625601     
 Born           1   2.6248718794715884E-002
 Born           2   3.5158758527125833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3317058500080048     
 Born           1   2.6248718794518327E-002
 Born           2   3.5158758521004516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8172135970679619     
 Born           1   2.6248718794711943E-002
 Born           2   3.5158758526426177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4129818513797106     
 Born           1   2.8602197345823005E-002
 Born           2   3.9873592890141370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4020205867886908     
 Born           1   2.6248718794530956E-002
 Born           2   3.5158758532730406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8172135970655932     
 Born           1   2.6248718794513341E-002
 Born           2   3.5158758531605777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4020143838594565     
 Born           1   2.8602197345797515E-002
 Born           2   3.9873592893415437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4042321882646496     
 Born           1   2.6248718794712911E-002
 Born           2   3.5158758540015438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8172135970734660     
 Born           1   2.6248718794506493E-002
 Born           2   3.5158758526418330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3317058500134946     
 Born           1   2.6248718794724762E-002
 Born           2   3.5158758526787704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4129818513818342     
 Born           1   2.8602197345813016E-002
 Born           2   3.9873592887704802E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.90332069330555     
 Born           1   2.0094321815800512E-002
 Born           2   1.9144332835384337E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6244348141023206     
 Born           1   2.8602197345800350E-002
 Born           2   3.9873592886025006E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4042321882625601     
 Born           1   2.6248718794715884E-002
 Born           2   3.5158758527125833E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3317058500080048     
 Born           1   2.6248718794518327E-002
 Born           2   3.5158758521004516E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8172135970679619     
 Born           1   2.6248718794711943E-002
 Born           2   3.5158758526426177E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4129818513797106     
 Born           1   2.8602197345823005E-002
 Born           2   3.9873592890141370E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4020205867886908     
 Born           1   2.6248718794530956E-002
 Born           2   3.5158758532730406E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8172135970655932     
 Born           1   2.6248718794513341E-002
 Born           2   3.5158758531605777E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4020143838594565     
 Born           1   2.8602197345797515E-002
 Born           2   3.9873592893415437E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4042321882646496     
 Born           1   2.6248718794712911E-002
 Born           2   3.5158758540015438E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8172135970734660     
 Born           1   2.6248718794506493E-002
 Born           2   3.5158758526418330E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3317058500134946     
 Born           1   2.6248718794724762E-002
 Born           2   3.5158758526787704E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4129818513818342     
 Born           1   2.8602197345813016E-002
 Born           2   3.9873592887704802E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.596326323398770     
 Born           1   1.9874629282879492E-002
 Born           2   1.9091441420747625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5437945734875811     
 Born           1   2.8316120204334733E-002
 Born           2   3.9819445297955084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3226385616636129     
 Born           1   2.5990689225893940E-002
 Born           2   3.5112914460431842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2531733913625520     
 Born           1   2.5990689225689364E-002
 Born           2   3.5112914458459163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6538760213100376     
 Born           1   2.5990689225882855E-002
 Born           2   3.5112914474424826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3312379591906169     
 Born           1   2.8316120204352882E-002
 Born           2   3.9819445313528849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2563995844597429     
 Born           1   2.5990689225696591E-002
 Born           2   3.5112914465827598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6538760213078456     
 Born           1   2.5990689225678345E-002
 Born           2   3.5112914468184653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2563926312066931     
 Born           1   2.8316120204339379E-002
 Born           2   3.9819445297495884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3226385616656273     
 Born           1   2.5990689225900403E-002
 Born           2   3.5112914462212908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6538760213154493     
 Born           1   2.5990689225677047E-002
 Born           2   3.5112914463918989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2531733913677416     
 Born           1   2.5990689225897839E-002
 Born           2   3.5112914454616534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3312379591926766     
 Born           1   2.8316120204355585E-002
 Born           2   3.9819445303602084E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.45616411494416     
 Born           1   1.9874629282879492E-002
 Born           2   1.9091441420747625E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5437945734875811     
 Born           1   2.8316120204334733E-002
 Born           2   3.9819445297955084E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3226385616636129     
 Born           1   2.5990689225893940E-002
 Born           2   3.5112914460431842E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2531733913625520     
 Born           1   2.5990689225689364E-002
 Born           2   3.5112914458459163E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6538760213100376     
 Born           1   2.5990689225882855E-002
 Born           2   3.5112914474424826E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3312379591906169     
 Born           1   2.8316120204352882E-002
 Born           2   3.9819445313528849E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2563995844597429     
 Born           1   2.5990689225696591E-002
 Born           2   3.5112914465827598E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6538760213078456     
 Born           1   2.5990689225678345E-002
 Born           2   3.5112914468184653E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2563926312066931     
 Born           1   2.8316120204339379E-002
 Born           2   3.9819445297495884E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3226385616656273     
 Born           1   2.5990689225900403E-002
 Born           2   3.5112914462212908E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6538760213154493     
 Born           1   2.5990689225677047E-002
 Born           2   3.5112914463918989E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2531733913677416     
 Born           1   2.5990689225897839E-002
 Born           2   3.5112914454616534E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3312379591926766     
 Born           1   2.8316120204355585E-002
 Born           2   3.9819445303602084E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.158282765808309     
 Born           1   1.9522270581229732E-002
 Born           2   1.8889018565866118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3576267355489851     
 Born           1   2.7839562066333964E-002
 Born           2   3.9449491938504860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2343512726052506     
 Born           1   2.5557186185957717E-002
 Born           2   3.4788359342248929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1680284547450284     
 Born           1   2.5557186185754307E-002
 Born           2   3.4788359335341694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4770994549446232     
 Born           1   2.5557186185945699E-002
 Born           2   3.4788359325982746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2427487338504632     
 Born           1   2.7839562066348203E-002
 Born           2   3.9449491930681948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0978113395375875     
 Born           1   2.5557186185762578E-002
 Born           2   3.4788359332069199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4770994549426133     
 Born           1   2.5557186185745370E-002
 Born           2   3.4788359333197312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0978038199705473     
 Born           1   2.7839562066335727E-002
 Born           2   3.9449491924653086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2343512726071775     
 Born           1   2.5557186185949182E-002
 Born           2   3.4788359339734217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4770994549499177     
 Born           1   2.5557186185748749E-002
 Born           2   3.4788359333393261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1680284547499147     
 Born           1   2.5557186185948114E-002
 Born           2   3.4788359344088339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2427487338524457     
 Born           1   2.7839562066344505E-002
 Born           2   3.9449491939269541E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   670.12082408298102     
 Born           1   1.9522270581229732E-002
 Born           2   1.8889018565866118E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3576267355489851     
 Born           1   2.7839562066333964E-002
 Born           2   3.9449491938504860E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2343512726052506     
 Born           1   2.5557186185957717E-002
 Born           2   3.4788359342248929E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1680284547450284     
 Born           1   2.5557186185754307E-002
 Born           2   3.4788359335341694E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4770994549446232     
 Born           1   2.5557186185945699E-002
 Born           2   3.4788359325982746E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2427487338504632     
 Born           1   2.7839562066348203E-002
 Born           2   3.9449491930681948E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0978113395375875     
 Born           1   2.5557186185762578E-002
 Born           2   3.4788359332069199E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4770994549426133     
 Born           1   2.5557186185745370E-002
 Born           2   3.4788359333197312E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0978038199705473     
 Born           1   2.7839562066335727E-002
 Born           2   3.9449491924653086E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2343512726071775     
 Born           1   2.5557186185949182E-002
 Born           2   3.4788359339734217E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4770994549499177     
 Born           1   2.5557186185748749E-002
 Born           2   3.4788359333393261E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1680284547499147     
 Born           1   2.5557186185948114E-002
 Born           2   3.4788359344088339E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2427487338524457     
 Born           1   2.7839562066344505E-002
 Born           2   3.9449491939269541E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.122111530113024     
 Born           1   1.9120937698226041E-002
 Born           2   1.8613360874625419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1016935796332810     
 Born           1   2.7287975517747955E-002
 Born           2   3.8916860034964799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1499475615673056     
 Born           1   2.5054063148755631E-002
 Born           2   3.4320050304314279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0865321150255904     
 Born           1   2.5054063148557220E-002
 Born           2   3.4320050296644830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3080761107119416     
 Born           1   2.5054063148750069E-002
 Born           2   3.4320050293229417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1581291453543479     
 Born           1   2.7287975517771443E-002
 Born           2   3.8916860038404668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9456100316121030     
 Born           1   2.5054063148566164E-002
 Born           2   3.4320050294807717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3080761107100640     
 Born           1   2.5054063148563673E-002
 Born           2   3.4320050289406669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9456021201217606     
 Born           1   2.7287975517756302E-002
 Born           2   3.8916860026858192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1499475615691512     
 Born           1   2.5054063148766296E-002
 Born           2   3.4320050296366129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3080761107170868     
 Born           1   2.5054063148550163E-002
 Born           2   3.4320050296264187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0865321150302036     
 Born           1   2.5054063148752418E-002
 Born           2   3.4320050294838142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1581291453562561     
 Born           1   2.7287975517768577E-002
 Born           2   3.8916860033265244E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.69418489383122     
 Born           1   1.9120937698226041E-002
 Born           2   1.8613360874625419E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1016935796332810     
 Born           1   2.7287975517747955E-002
 Born           2   3.8916860034964799E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1499475615673056     
 Born           1   2.5054063148755631E-002
 Born           2   3.4320050304314279E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0865321150255904     
 Born           1   2.5054063148557220E-002
 Born           2   3.4320050296644830E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3080761107119416     
 Born           1   2.5054063148750069E-002
 Born           2   3.4320050293229417E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1581291453543479     
 Born           1   2.7287975517771443E-002
 Born           2   3.8916860038404668E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9456100316121030     
 Born           1   2.5054063148566164E-002
 Born           2   3.4320050294807717E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3080761107100640     
 Born           1   2.5054063148563673E-002
 Born           2   3.4320050289406669E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9456021201217606     
 Born           1   2.7287975517756302E-002
 Born           2   3.8916860026858192E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1499475615691512     
 Born           1   2.5054063148766296E-002
 Born           2   3.4320050296366129E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3080761107170868     
 Born           1   2.5054063148550163E-002
 Born           2   3.4320050296264187E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0865321150302036     
 Born           1   2.5054063148752418E-002
 Born           2   3.4320050294838142E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1581291453562561     
 Born           1   2.7287975517768577E-002
 Born           2   3.8916860033265244E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.308517320190113     
 Born           1   1.8745771300658371E-002
 Born           2   1.8335546673111415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8454038297900812     
 Born           1   2.6767443226335775E-002
 Born           2   3.8367940243648057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0781854538968170     
 Born           1   2.4578658253729676E-002
 Born           2   3.3837047305541471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0171902460183837     
 Born           1   2.4578658253552176E-002
 Born           2   3.3837047291622402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1643559014030007     
 Born           1   2.4578658253719937E-002
 Born           2   3.3837047309781284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0861710794534774     
 Born           1   2.6767443226355984E-002
 Born           2   3.8367940232530532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8158860838924200     
 Born           1   2.4578658253542641E-002
 Born           2   3.3837047303466796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1643559014012466     
 Born           1   2.4578658253527050E-002
 Born           2   3.3837047305097056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8158779235781823     
 Born           1   2.6767443226352924E-002
 Born           2   3.8367940221968194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0781854538985920     
 Born           1   2.4578658253748054E-002
 Born           2   3.3837047296069040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1643559014080287     
 Born           1   2.4578658253530207E-002
 Born           2   3.3837047299642381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0171902460227837     
 Born           1   2.4578658253714084E-002
 Born           2   3.3837047305588464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0861710794553230     
 Born           1   2.6767443226353483E-002
 Born           2   3.8367940222106349E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   610.06962384813892     
 Born           1   1.8745771300658371E-002
 Born           2   1.8335546673111415E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8454038297900812     
 Born           1   2.6767443226335775E-002
 Born           2   3.8367940243648057E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0781854538968170     
 Born           1   2.4578658253729676E-002
 Born           2   3.3837047305541471E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0171902460183837     
 Born           1   2.4578658253552176E-002
 Born           2   3.3837047291622402E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1643559014030007     
 Born           1   2.4578658253719937E-002
 Born           2   3.3837047309781284E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0861710794534774     
 Born           1   2.6767443226355984E-002
 Born           2   3.8367940232530532E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8158860838924200     
 Born           1   2.4578658253542641E-002
 Born           2   3.3837047303466796E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1643559014012466     
 Born           1   2.4578658253527050E-002
 Born           2   3.3837047305097056E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8158779235781823     
 Born           1   2.6767443226352924E-002
 Born           2   3.8367940221968194E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0781854538985920     
 Born           1   2.4578658253748054E-002
 Born           2   3.3837047296069040E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1643559014080287     
 Born           1   2.4578658253530207E-002
 Born           2   3.3837047299642381E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0171902460227837     
 Born           1   2.4578658253714084E-002
 Born           2   3.3837047305588464E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0861710794553230     
 Born           1   2.6767443226353483E-002
 Born           2   3.8367940222106349E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.292131747910634     
 Born           1   1.8453262744917417E-002
 Born           2   1.8110508363595622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6397769741075336     
 Born           1   2.6359179374583864E-002
 Born           2   3.7918079192277334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0252045110922907     
 Born           1   2.4205534656548698E-002
 Born           2   3.3441063757773740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9659721752847463     
 Born           1   2.4205534656357549E-002
 Born           2   3.3441063753259948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0582434684625275     
 Born           1   2.4205534656543331E-002
 Born           2   3.3441063757244778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0330396148560097     
 Born           1   2.6359179374593346E-002
 Born           2   3.7918079200900143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7199633271085877     
 Born           1   2.4205534656356706E-002
 Born           2   3.3441063754773678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0582434684608595     
 Born           1   2.4205534656358399E-002
 Born           2   3.3441063758233042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7199550238381014     
 Born           1   2.6359179374582740E-002
 Born           2   3.7918079191873279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0252045110940200     
 Born           1   2.4205534656556303E-002
 Born           2   3.3441063752776625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0582434684674702     
 Born           1   2.4205534656340778E-002
 Born           2   3.3441063756251377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9659721752889958     
 Born           1   2.4205534656544406E-002
 Born           2   3.3441063758858152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0330396148578225     
 Born           1   2.6359179374599386E-002
 Born           2   3.7918079191831754E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.27743903442604     
 Born           1   1.8453262744917417E-002
 Born           2   1.8110508363595622E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6397769741075336     
 Born           1   2.6359179374583864E-002
 Born           2   3.7918079192277334E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0252045110922907     
 Born           1   2.4205534656548698E-002
 Born           2   3.3441063757773740E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9659721752847463     
 Born           1   2.4205534656357549E-002
 Born           2   3.3441063753259948E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0582434684625275     
 Born           1   2.4205534656543331E-002
 Born           2   3.3441063757244778E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0330396148560097     
 Born           1   2.6359179374593346E-002
 Born           2   3.7918079200900143E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7199633271085877     
 Born           1   2.4205534656356706E-002
 Born           2   3.3441063754773678E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0582434684608595     
 Born           1   2.4205534656358399E-002
 Born           2   3.3441063758233042E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7199550238381014     
 Born           1   2.6359179374582740E-002
 Born           2   3.7918079191873279E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0252045110940200     
 Born           1   2.4205534656556303E-002
 Born           2   3.3441063752776625E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0582434684674702     
 Born           1   2.4205534656340778E-002
 Born           2   3.3441063756251377E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9659721752889958     
 Born           1   2.4205534656544406E-002
 Born           2   3.3441063758858152E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0330396148578225     
 Born           1   2.6359179374599386E-002
 Born           2   3.7918079191831754E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.375505555590525     
 Born           1   1.8279745410697053E-002
 Born           2   1.7974378742649037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5163687967001422     
 Born           1   2.6116158997508365E-002
 Born           2   3.7644263707959211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9947011593966686     
 Born           1   2.3983352275374566E-002
 Born           2   3.3199998480225128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9364758256769485     
 Born           1   2.3983352275182980E-002
 Born           2   3.3199998472520110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9971481211708997     
 Born           1   2.3983352275372634E-002
 Born           2   3.3199998464992907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0024476337431421     
 Born           1   2.6116158997528695E-002
 Born           2   3.7644263693072566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6646864906652779     
 Born           1   2.3983352275201070E-002
 Born           2   3.3199998472292027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9971481211692708     
 Born           1   2.3983352275182317E-002
 Born           2   3.3199998478022368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6646781189844848     
 Born           1   2.6116158997514467E-002
 Born           2   3.7644263692617554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9947011593983663     
 Born           1   2.3983352275396743E-002
 Born           2   3.3199998466826761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9971481211757833     
 Born           1   2.3983352275181443E-002
 Born           2   3.3199998477151469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9364758256811083     
 Born           1   2.3983352275372308E-002
 Born           2   3.3199998475796027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0024476337449277     
 Born           1   2.6116158997527041E-002
 Born           2   3.7644263699281033E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.75348831261977     
 Born           1   1.8279745410697053E-002
 Born           2   1.7974378742649037E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5163687967001422     
 Born           1   2.6116158997508365E-002
 Born           2   3.7644263707959211E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9947011593966686     
 Born           1   2.3983352275374566E-002
 Born           2   3.3199998480225128E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9364758256769485     
 Born           1   2.3983352275182980E-002
 Born           2   3.3199998472520110E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9971481211708997     
 Born           1   2.3983352275372634E-002
 Born           2   3.3199998464992907E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0024476337431421     
 Born           1   2.6116158997528695E-002
 Born           2   3.7644263693072566E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6646864906652779     
 Born           1   2.3983352275201070E-002
 Born           2   3.3199998472292027E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9971481211692708     
 Born           1   2.3983352275182317E-002
 Born           2   3.3199998478022368E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6646781189844848     
 Born           1   2.6116158997514467E-002
 Born           2   3.7644263692617554E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9947011593983663     
 Born           1   2.3983352275396743E-002
 Born           2   3.3199998466826761E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9971481211757833     
 Born           1   2.3983352275181443E-002
 Born           2   3.3199998477151469E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9364758256811083     
 Born           1   2.3983352275372308E-002
 Born           2   3.3199998475796027E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0024476337449277     
 Born           1   2.6116158997527041E-002
 Born           2   3.7644263699281033E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.181046650120955     
 Born           1   1.7570623485577200E-002
 Born           2   1.7402851509863014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0070545311178520     
 Born           1   2.5117640817576153E-002
 Born           2   3.6484355245036118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8753677114752227     
 Born           1   2.3069994092555536E-002
 Born           2   3.2178577044736412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8210341540667803     
 Born           1   2.3069994092359873E-002
 Born           2   3.2178577054050617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7581224208556208     
 Born           1   2.3069994092540839E-002
 Born           2   3.2178577052061302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8827554372364710     
 Born           1   2.5117640817594683E-002
 Born           2   3.6484355242960447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4481313171145294     
 Born           1   2.3069994092364793E-002
 Born           2   3.2178577054623021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7581224208541579     
 Born           1   2.3069994092360397E-002
 Born           2   3.2178577053505005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4481227635750136     
 Born           1   2.5117640817575209E-002
 Born           2   3.6484355247749916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8753677114768206     
 Born           1   2.3069994092552615E-002
 Born           2   3.2178577057685791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7581224208602921     
 Born           1   2.3069994092340528E-002
 Born           2   3.2178577063007421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8210341540706267     
 Born           1   2.3069994092543560E-002
 Born           2   3.2178577052168753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8827554372381490     
 Born           1   2.5117640817595759E-002
 Born           2   3.6484355237595496E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.42310865312606     
 Born           1   1.7570623485577200E-002
 Born           2   1.7402851509863014E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0070545311178520     
 Born           1   2.5117640817576153E-002
 Born           2   3.6484355245036118E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8753677114752227     
 Born           1   2.3069994092555536E-002
 Born           2   3.2178577044736412E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8210341540667803     
 Born           1   2.3069994092359873E-002
 Born           2   3.2178577054050617E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7581224208556208     
 Born           1   2.3069994092540839E-002
 Born           2   3.2178577052061302E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8827554372364710     
 Born           1   2.5117640817594683E-002
 Born           2   3.6484355242960447E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4481313171145294     
 Born           1   2.3069994092364793E-002
 Born           2   3.2178577054623021E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7581224208541579     
 Born           1   2.3069994092360397E-002
 Born           2   3.2178577053505005E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4481227635750136     
 Born           1   2.5117640817575209E-002
 Born           2   3.6484355247749916E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8753677114768206     
 Born           1   2.3069994092552615E-002
 Born           2   3.2178577057685791E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7581224208602921     
 Born           1   2.3069994092340528E-002
 Born           2   3.2178577063007421E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8210341540706267     
 Born           1   2.3069994092543560E-002
 Born           2   3.2178577052168753E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8827554372381490     
 Born           1   2.5117640817595759E-002
 Born           2   3.6484355237595496E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.72825001487972     
 Born           1   1.4937516627088303E-002
 Born           2   1.5158388072859029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1596294897584363     
 Born           1   2.1359195201362906E-002
 Born           2   3.1836269504145486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4757288105322222     
 Born           1   1.9628370274298992E-002
 Born           2   2.8083494657053547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4340110428478836     
 Born           1   1.9628370274127109E-002
 Born           2   2.8083494654878261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9575318018356427     
 Born           1   1.9628370274288980E-002
 Born           2   2.8083494654231230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4818039174102668     
 Born           1   2.1359195201381697E-002
 Born           2   3.1836269505533529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7201321853248688     
 Born           1   1.9628370274134478E-002
 Born           2   2.8083494652087190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9575318018345955     
 Born           1   1.9628370274127754E-002
 Born           2   2.8083494656978222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7201238113357800     
 Born           1   2.1359195201365359E-002
 Born           2   3.1836269509670865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4757288105334641     
 Born           1   1.9628370274303222E-002
 Born           2   2.8083494655785986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9575318018394792     
 Born           1   1.9628370274116867E-002
 Born           2   2.8083494652374310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4340110428507911     
 Born           1   1.9628370274293136E-002
 Born           2   2.8083494659006886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4818039174116031     
 Born           1   2.1359195201375084E-002
 Born           2   3.1836269513387876E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.48386270294554     
 Born           1   1.4937516627088303E-002
 Born           2   1.5158388072859029E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1596294897584363     
 Born           1   2.1359195201362906E-002
 Born           2   3.1836269504145486E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4757288105322222     
 Born           1   1.9628370274298992E-002
 Born           2   2.8083494657053547E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4340110428478836     
 Born           1   1.9628370274127109E-002
 Born           2   2.8083494654878261E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9575318018356427     
 Born           1   1.9628370274288980E-002
 Born           2   2.8083494654231230E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4818039174102668     
 Born           1   2.1359195201381697E-002
 Born           2   3.1836269505533529E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7201321853248688     
 Born           1   1.9628370274134478E-002
 Born           2   2.8083494652087190E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9575318018345955     
 Born           1   1.9628370274127754E-002
 Born           2   2.8083494656978222E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7201238113357800     
 Born           1   2.1359195201365359E-002
 Born           2   3.1836269509670865E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4757288105334641     
 Born           1   1.9628370274303222E-002
 Born           2   2.8083494655785986E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9575318018394792     
 Born           1   1.9628370274116867E-002
 Born           2   2.8083494652374310E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4340110428507911     
 Born           1   1.9628370274293136E-002
 Born           2   2.8083494659006886E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4818039174116031     
 Born           1   2.1359195201375084E-002
 Born           2   3.1836269513387876E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.024747255189297     
 Born           1   1.2339585365248417E-002
 Born           2   1.2842576894316204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5534679649368988     
 Born           1   1.7606172423920423E-002
 Born           2   2.6960577544572150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1209798810475513     
 Born           1   1.6188605166171852E-002
 Born           2   2.3786361369451021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0900297998968302     
 Born           1   1.6188605166017264E-002
 Born           2   2.3786361376222067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2467359934076296     
 Born           1   1.6188605166154255E-002
 Born           2   2.3786361373149929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1257572775067795     
 Born           1   1.7606172423936025E-002
 Born           2   2.6960577543780808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0707201797042845     
 Born           1   1.6188605166020654E-002
 Born           2   2.3786361375013900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2467359934068361     
 Born           1   1.6188605166018191E-002
 Born           2   2.3786361365441472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0707128271047734     
 Born           1   1.7606172423927369E-002
 Born           2   2.6960577540820272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1209798810485010     
 Born           1   1.6188605166162686E-002
 Born           2   2.3786361375502807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2467359934106446     
 Born           1   1.6188605166011866E-002
 Born           2   2.3786361375104759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0900297998990172     
 Born           1   1.6188605166154901E-002
 Born           2   2.3786361371574014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1257572775077962     
 Born           1   1.7606172423930078E-002
 Born           2   2.6960577548409226E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.65472047289609     
 Born           1   1.2339585365248417E-002
 Born           2   1.2842576894316204E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5534679649368988     
 Born           1   1.7606172423920423E-002
 Born           2   2.6960577544572150E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1209798810475513     
 Born           1   1.6188605166171852E-002
 Born           2   2.3786361369451021E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0900297998968302     
 Born           1   1.6188605166017264E-002
 Born           2   2.3786361376222067E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2467359934076296     
 Born           1   1.6188605166154255E-002
 Born           2   2.3786361373149929E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1257572775067795     
 Born           1   1.7606172423936025E-002
 Born           2   2.6960577543780808E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0707201797042845     
 Born           1   1.6188605166020654E-002
 Born           2   2.3786361375013900E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2467359934068361     
 Born           1   1.6188605166018191E-002
 Born           2   2.3786361365441472E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0707128271047734     
 Born           1   1.7606172423927369E-002
 Born           2   2.6960577540820272E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1209798810485010     
 Born           1   1.6188605166162686E-002
 Born           2   2.3786361375502807E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2467359934106446     
 Born           1   1.6188605166011866E-002
 Born           2   2.3786361375104759E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0900297998990172     
 Born           1   1.6188605166154901E-002
 Born           2   2.3786361371574014E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1257572775077962     
 Born           1   1.7606172423930078E-002
 Born           2   2.6960577548409226E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.658852232595681     
 Born           1   1.2241328761787691E-002
 Born           2   1.2842553700464583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7117489417828446     
 Born           1   1.7462041756018645E-002
 Born           2   2.6971539970861762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0613869494499106     
 Born           1   1.6059274721906942E-002
 Born           2   2.3797282471171791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0324461683820758     
 Born           1   1.6059274721761448E-002
 Born           2   2.3797282476621337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1274853106909322     
 Born           1   1.6059274721891146E-002
 Born           2   2.3797282471560688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0660995663475830     
 Born           1   1.7462041756044686E-002
 Born           2   2.6971539964263616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0041279167763735     
 Born           1   1.6059274721758724E-002
 Born           2   2.3797282478019172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1274853106901745     
 Born           1   1.6059274721756969E-002
 Born           2   2.3797282472077188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0041279401205845     
 Born           1   1.7462041756022083E-002
 Born           2   2.6971539965913904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0613869494508246     
 Born           1   1.6059274721905829E-002
 Born           2   2.3797282475306532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1274853106939311     
 Born           1   1.6059274721747577E-002
 Born           2   2.3797282474123630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0324461683841657     
 Born           1   1.6059274721895014E-002
 Born           2   2.3797282476179884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0660995663485684     
 Born           1   1.7462041756037609E-002
 Born           2   2.6971539965194254E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.04892927277905     
 Born           1   1.2241328761787691E-002
 Born           2   1.2842553700464583E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7117489417828446     
 Born           1   1.7462041756018645E-002
 Born           2   2.6971539970861762E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0613869494499106     
 Born           1   1.6059274721906942E-002
 Born           2   2.3797282471171791E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0324461683820758     
 Born           1   1.6059274721761448E-002
 Born           2   2.3797282476621337E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1274853106909322     
 Born           1   1.6059274721891146E-002
 Born           2   2.3797282471560688E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0660995663475830     
 Born           1   1.7462041756044686E-002
 Born           2   2.6971539964263616E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0041279167763735     
 Born           1   1.6059274721758724E-002
 Born           2   2.3797282478019172E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1274853106901745     
 Born           1   1.6059274721756969E-002
 Born           2   2.3797282472077188E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0041279401205845     
 Born           1   1.7462041756022083E-002
 Born           2   2.6971539965913904E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0613869494508246     
 Born           1   1.6059274721905829E-002
 Born           2   2.3797282475306532E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1274853106939311     
 Born           1   1.6059274721747577E-002
 Born           2   2.3797282474123630E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0324461683841657     
 Born           1   1.6059274721895014E-002
 Born           2   2.3797282476179884E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0660995663485684     
 Born           1   1.7462041756037609E-002
 Born           2   2.6971539965194254E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.434446605714456     
 Born           1   1.3194683651485213E-002
 Born           2   1.3895201731411171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7749930671140151     
 Born           1   1.8848724259381566E-002
 Born           2   2.9234798486602245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0855016345680595     
 Born           1   1.7336624674170971E-002
 Born           2   2.5794923122773244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0563752236434438     
 Born           1   1.7336624674013531E-002
 Born           2   2.5794923129399860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1761794622096806     
 Born           1   1.7336624674161170E-002
 Born           2   2.5794923123054211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0906789411572404     
 Born           1   1.8848724259408096E-002
 Born           2   2.9234798484045029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0171723850648298     
 Born           1   1.7336624674019419E-002
 Born           2   2.5794923125627477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1761794622088804     
 Born           1   1.7336624674014128E-002
 Born           2   2.5794923117423722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0171622488868972     
 Born           1   1.8848724259382589E-002
 Born           2   2.9234798481444387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0855016345689934     
 Born           1   1.7336624674176810E-002
 Born           2   2.5794923122019056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1761794622130064     
 Born           1   1.7336624674000226E-002
 Born           2   2.5794923127254004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0563752236456128     
 Born           1   1.7336624674159379E-002
 Born           2   2.5794923129308733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0906789411582734     
 Born           1   1.8848724259397154E-002
 Born           2   2.9234798481942836E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.95716410458948     
 Born           1   1.3194683651485213E-002
 Born           2   1.3895201731411171E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7749930671140151     
 Born           1   1.8848724259381566E-002
 Born           2   2.9234798486602245E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0855016345680595     
 Born           1   1.7336624674170971E-002
 Born           2   2.5794923122773244E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0563752236434438     
 Born           1   1.7336624674013531E-002
 Born           2   2.5794923129399860E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1761794622096806     
 Born           1   1.7336624674161170E-002
 Born           2   2.5794923123054211E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0906789411572404     
 Born           1   1.8848724259408096E-002
 Born           2   2.9234798484045029E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0171723850648298     
 Born           1   1.7336624674019419E-002
 Born           2   2.5794923125627477E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1761794622088804     
 Born           1   1.7336624674014128E-002
 Born           2   2.5794923117423722E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0171622488868972     
 Born           1   1.8848724259382589E-002
 Born           2   2.9234798481444387E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0855016345689934     
 Born           1   1.7336624674176810E-002
 Born           2   2.5794923122019056E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1761794622130064     
 Born           1   1.7336624674000226E-002
 Born           2   2.5794923127254004E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0563752236456128     
 Born           1   1.7336624674159379E-002
 Born           2   2.5794923129308733E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0906789411582734     
 Born           1   1.8848724259397154E-002
 Born           2   2.9234798481942836E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.926137912490724     
 Born           1   1.4211764397636896E-002
 Born           2   1.5014852466007361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0264312312265345     
 Born           1   2.0340262131670811E-002
 Born           2   3.1660248582504304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1132723935595921     
 Born           1   1.8710416667178691E-002
 Born           2   2.7935717253119327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0839043488380320     
 Born           1   1.8710416667009584E-002
 Born           2   2.7935717256988780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2322375233789868     
 Born           1   1.8710416667158041E-002
 Born           2   2.7935717257895861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1189660800944803     
 Born           1   2.0340262131694733E-002
 Born           2   3.1660248571668618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0769230261702911     
 Born           1   1.8710416667006392E-002
 Born           2   2.7935717251636688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2322375233781151     
 Born           1   1.8710416667011471E-002
 Born           2   2.7935717245174446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0769105428148134     
 Born           1   2.0340262131665288E-002
 Born           2   3.1660248579613834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1132723935605775     
 Born           1   1.8710416667177494E-002
 Born           2   2.7935717252291149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2322375233826453     
 Born           1   1.8710416666984687E-002
 Born           2   2.7935717258084028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0839043488402782     
 Born           1   1.8710416667163245E-002
 Born           2   2.7935717248709721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1189660800955596     
 Born           1   2.0340262131685344E-002
 Born           2   3.1660248582434061E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.83621643981490     
 Born           1   1.4211764397636896E-002
 Born           2   1.5014852466007361E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0264312312265345     
 Born           1   2.0340262131670811E-002
 Born           2   3.1660248582504304E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1132723935595921     
 Born           1   1.8710416667178691E-002
 Born           2   2.7935717253119327E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0839043488380320     
 Born           1   1.8710416667009584E-002
 Born           2   2.7935717256988780E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2322375233789868     
 Born           1   1.8710416667158041E-002
 Born           2   2.7935717257895861E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1189660800944803     
 Born           1   2.0340262131694733E-002
 Born           2   3.1660248571668618E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0769230261702911     
 Born           1   1.8710416667006392E-002
 Born           2   2.7935717251636688E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2322375233781151     
 Born           1   1.8710416667011471E-002
 Born           2   2.7935717245174446E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0769105428148134     
 Born           1   2.0340262131665288E-002
 Born           2   3.1660248579613834E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1132723935605775     
 Born           1   1.8710416667177494E-002
 Born           2   2.7935717252291149E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2322375233826453     
 Born           1   1.8710416666984687E-002
 Born           2   2.7935717258084028E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0839043488402782     
 Born           1   1.8710416667163245E-002
 Born           2   2.7935717248709721E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1189660800955596     
 Born           1   2.0340262131685344E-002
 Born           2   3.1660248582434061E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.186929518134640     
 Born           1   1.5243921232883127E-002
 Born           2   1.6148442811702720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4298377485967126     
 Born           1   2.1867918515093541E-002
 Born           2   3.4137031489934218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1435774897444770     
 Born           1   2.0117353871814896E-002
 Born           2   3.0121831263440421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1139171044869276     
 Born           1   2.0117353871617349E-002
 Born           2   3.0121831265431365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2933913824157104     
 Born           1   2.0117353871785038E-002
 Born           2   3.0121831261361511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1498146091274657     
 Born           1   2.1867918515122608E-002
 Born           2   3.4137031492360974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1416679711698823     
 Born           1   2.0117353871624329E-002
 Born           2   3.0121831269326840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2933913824147978     
 Born           1   2.0117353871624579E-002
 Born           2   3.0121831263173237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1416530286650151     
 Born           1   2.1867918515099088E-002
 Born           2   3.4137031485633039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1435774897455029     
 Born           1   2.0117353871814722E-002
 Born           2   3.0121831264571129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2933913824197325     
 Born           1   2.0117353871605927E-002
 Born           2   3.0121831259542881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1139171044892475     
 Born           1   2.0117353871786824E-002
 Born           2   3.0121831262267877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1498146091286157     
 Born           1   2.1867918515108390E-002
 Born           2   3.4137031484933877E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.03251005926069     
 Born           1   1.5243921232883127E-002
 Born           2   1.6148442811702720E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.4298377485967126     
 Born           1   2.1867918515093541E-002
 Born           2   3.4137031489934218E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1435774897444770     
 Born           1   2.0117353871814896E-002
 Born           2   3.0121831263440421E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1139171044869276     
 Born           1   2.0117353871617349E-002
 Born           2   3.0121831265431365E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2933913824157104     
 Born           1   2.0117353871785038E-002
 Born           2   3.0121831261361511E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1498146091274657     
 Born           1   2.1867918515122608E-002
 Born           2   3.4137031492360974E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1416679711698823     
 Born           1   2.0117353871624329E-002
 Born           2   3.0121831269326840E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2933913824147978     
 Born           1   2.0117353871624579E-002
 Born           2   3.0121831263173237E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1416530286650151     
 Born           1   2.1867918515099088E-002
 Born           2   3.4137031485633039E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1435774897455029     
 Born           1   2.0117353871814722E-002
 Born           2   3.0121831264571129E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2933913824197325     
 Born           1   2.0117353871605927E-002
 Born           2   3.0121831259542881E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1139171044892475     
 Born           1   2.0117353871786824E-002
 Born           2   3.0121831262267877E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1498146091286157     
 Born           1   2.1867918515108390E-002
 Born           2   3.4137031484933877E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.880503342624408     
 Born           1   1.6205737999998915E-002
 Born           2   1.7202972732748217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8839008840707319     
 Born           1   2.3305653373034439E-002
 Born           2   3.6462660718215204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1737816418741727     
 Born           1   2.1441385704289263E-002
 Born           2   3.2174553489711434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1438027785513394     
 Born           1   2.1441385704085710E-002
 Born           2   3.2174553483582202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3543220002983118     
 Born           1   2.1441385704272165E-002
 Born           2   3.2174553488077894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1805407981163349     
 Born           1   2.3305653373052716E-002
 Born           2   3.6462660722199179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2057558334172747     
 Born           1   2.1441385704100473E-002
 Born           2   3.2174553488954661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3543220002973726     
 Born           1   2.1441385704087563E-002
 Born           2   3.2174553483397102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2057385349659833     
 Born           1   2.3305653373031011E-002
 Born           2   3.6462660717140197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1737816418752278     
 Born           1   2.1441385704296045E-002
 Born           2   3.2174553486272426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3543220003026857     
 Born           1   2.1441385704068550E-002
 Born           2   3.2174553487774528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1438027785537173     
 Born           1   2.1441385704271100E-002
 Born           2   3.2174553483907659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1805407981175324     
 Born           1   2.3305653373051290E-002
 Born           2   3.6462660717861862E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.76106083929164     
 Born           1   1.6205737999998915E-002
 Born           2   1.7202972732748217E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8839008840707319     
 Born           1   2.3305653373034439E-002
 Born           2   3.6462660718215204E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1737816418741727     
 Born           1   2.1441385704289263E-002
 Born           2   3.2174553489711434E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1438027785513394     
 Born           1   2.1441385704085710E-002
 Born           2   3.2174553483582202E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.3543220002983118     
 Born           1   2.1441385704272165E-002
 Born           2   3.2174553488077894E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1805407981163349     
 Born           1   2.3305653373052716E-002
 Born           2   3.6462660722199179E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2057558334172747     
 Born           1   2.1441385704100473E-002
 Born           2   3.2174553488954661E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.3543220002973726     
 Born           1   2.1441385704087563E-002
 Born           2   3.2174553483397102E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2057385349659833     
 Born           1   2.3305653373031011E-002
 Born           2   3.6462660717140197E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1737816418752278     
 Born           1   2.1441385704296045E-002
 Born           2   3.2174553486272426E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.3543220003026857     
 Born           1   2.1441385704068550E-002
 Born           2   3.2174553487774528E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1438027785537173     
 Born           1   2.1441385704271100E-002
 Born           2   3.2174553483907659E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1805407981175324     
 Born           1   2.3305653373051290E-002
 Born           2   3.6462660717861862E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.263099342641254     
 Born           1   1.6975280446180137E-002
 Born           2   1.8045714151092948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.172141242880834     
 Born           1   2.4467620295305928E-002
 Born           2   3.8339025146829497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1994865540901565     
 Born           1   2.2511403464778347E-002
 Born           2   3.3830756107739698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1692137950167110     
 Born           1   2.2511403464566912E-002
 Born           2   3.3830756103813443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4061594183018218     
 Born           1   2.2511403464751310E-002
 Born           2   3.3830756094023857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2066730453772732     
 Born           1   2.4467620295337628E-002
 Born           2   3.8339025157290686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2599227004828979     
 Born           1   2.2511403464579260E-002
 Born           2   3.3830756100430400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4061594183008861     
 Born           1   2.2511403464565208E-002
 Born           2   3.3830756102012001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2599034742480750     
 Born           1   2.4467620295308294E-002
 Born           2   3.8339025151542951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1994865540912303     
 Born           1   2.2511403464781806E-002
 Born           2   3.3830756103675783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4061594183064958     
 Born           1   2.2511403464551289E-002
 Born           2   3.3830756102608779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1692137950191037     
 Born           1   2.2511403464746817E-002
 Born           2   3.3830756101302235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2066730453785102     
 Born           1   2.4467620295329826E-002
 Born           2   3.8339025156511314E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.84528086483215     
 Born           1   1.6975280446180137E-002
 Born           2   1.8045714151092948E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.172141242880834     
 Born           1   2.4467620295305928E-002
 Born           2   3.8339025146829497E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1994865540901565     
 Born           1   2.2511403464778347E-002
 Born           2   3.3830756107739698E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1692137950167110     
 Born           1   2.2511403464566912E-002
 Born           2   3.3830756103813443E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4061594183018218     
 Born           1   2.2511403464751310E-002
 Born           2   3.3830756094023857E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2066730453772732     
 Born           1   2.4467620295337628E-002
 Born           2   3.8339025157290686E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2599227004828979     
 Born           1   2.2511403464579260E-002
 Born           2   3.3830756100430400E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4061594183008861     
 Born           1   2.2511403464565208E-002
 Born           2   3.3830756102012001E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2599034742480750     
 Born           1   2.4467620295308294E-002
 Born           2   3.8339025151542951E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1994865540912303     
 Born           1   2.2511403464781806E-002
 Born           2   3.3830756103675783E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4061594183064958     
 Born           1   2.2511403464551289E-002
 Born           2   3.3830756102608779E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1692137950191037     
 Born           1   2.2511403464746817E-002
 Born           2   3.3830756101302235E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2066730453785102     
 Born           1   2.4467620295329826E-002
 Born           2   3.8339025156511314E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.189839193265612     
 Born           1   1.7418062121388453E-002
 Born           2   1.8530235668555126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.025268690136611     
 Born           1   2.5143472640354866E-002
 Born           2   3.9428926585230841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2153067228626466     
 Born           1   2.3133745024944093E-002
 Born           2   3.4792792913277193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1848348812495269     
 Born           1   2.3133745024714738E-002
 Born           2   3.4792792910777213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4380491117883172     
 Born           1   2.3133745024905488E-002
 Born           2   3.4792792910155680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2227424105647200     
 Born           1   2.5143472640390793E-002
 Born           2   3.9428926573747419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2929632195420346     
 Born           1   2.3133745024725635E-002
 Born           2   3.4792792910716741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4380491117873992     
 Born           1   2.3133745024711182E-002
 Born           2   3.4792792916132501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2929428648163461     
 Born           1   2.5143472640354051E-002
 Born           2   3.9428926568202009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2153067228637193     
 Born           1   2.3133745024943725E-002
 Born           2   3.4792792919481466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4380491117931662     
 Born           1   2.3133745024691049E-002
 Born           2   3.4792792906969956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1848348812519633     
 Born           1   2.3133745024908239E-002
 Born           2   3.4792792917083183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2227424105660127     
 Born           1   2.5143472640376148E-002
 Born           2   3.9428926579695345E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.39529084296424     
 Born           1   1.7418062121388453E-002
 Born           2   1.8530235668555126E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.025268690136611     
 Born           1   2.5143472640354866E-002
 Born           2   3.9428926585230841E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2153067228626466     
 Born           1   2.3133745024944093E-002
 Born           2   3.4792792913277193E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1848348812495269     
 Born           1   2.3133745024714738E-002
 Born           2   3.4792792910777213E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4380491117883172     
 Born           1   2.3133745024905488E-002
 Born           2   3.4792792910155680E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2227424105647200     
 Born           1   2.5143472640390793E-002
 Born           2   3.9428926573747419E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2929632195420346     
 Born           1   2.3133745024725635E-002
 Born           2   3.4792792910716741E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4380491117873992     
 Born           1   2.3133745024711182E-002
 Born           2   3.4792792916132501E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2929428648163461     
 Born           1   2.5143472640354051E-002
 Born           2   3.9428926568202009E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2153067228637193     
 Born           1   2.3133745024943725E-002
 Born           2   3.4792792919481466E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4380491117931662     
 Born           1   2.3133745024691049E-002
 Born           2   3.4792792906969956E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1848348812519633     
 Born           1   2.3133745024908239E-002
 Born           2   3.4792792917083183E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2227424105660127     
 Born           1   2.5143472640376148E-002
 Born           2   3.9428926579695345E-005
 end RHOVAL
10.11.2023 12:18:16:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:16:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71157760
          p =  0.74943498
          d =  9.54661622
          ns   9.54661622
          -------------------
          TOT 11.00472533
   ==========================
      2   s =  0.70894369
          p =  0.70720565
          d =  9.53975037
          ns   9.53975037
          -------------------
          TOT 10.95261195
   ==========================
      3   s =  0.70894270
          p =  0.70720447
          d =  9.53974245
          ns   9.53974245
          -------------------
          TOT 10.95260186
   ==========================
      4   s =  0.70894270
          p =  0.70720447
          d =  9.53974245
          ns   9.53974245
          -------------------
          TOT 10.95260186
   ==========================
      5   s =  0.70894270
          p =  0.70720447
          d =  9.53974245
          ns   9.53974245
          -------------------
          TOT 10.95260186
   ==========================
      6   s =  0.70894369
          p =  0.70720565
          d =  9.53975037
          ns   9.53975037
          -------------------
          TOT 10.95261195
   ==========================
      7   s =  0.70894270
          p =  0.70720447
          d =  9.53974245
          ns   9.53974245
          -------------------
          TOT 10.95260186
   ==========================
      8   s =  0.70894270
          p =  0.70720447
          d =  9.53974245
          ns   9.53974245
          -------------------
          TOT 10.95260186
   ==========================
      9   s =  0.70894369
          p =  0.70720565
          d =  9.53975037
          ns   9.53975037
          -------------------
          TOT 10.95261195
   ==========================
     10   s =  0.70894270
          p =  0.70720447
          d =  9.53974245
          ns   9.53974245
          -------------------
          TOT 10.95260186
   ==========================
     11   s =  0.70894270
          p =  0.70720447
          d =  9.53974245
          ns   9.53974245
          -------------------
          TOT 10.95260186
   ==========================
     12   s =  0.70894270
          p =  0.70720447
          d =  9.53974245
          ns   9.53974245
          -------------------
          TOT 10.95260186
   ==========================
     13   s =  0.70894369
          p =  0.70720565
          d =  9.53975037
          ns   9.53975037
          -------------------
          TOT 10.95261195

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

10.11.2023 12:18:16:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:16:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:18:16:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:16:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004725
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =     0.004725

  Atom    2 charge in wigner seitz cell =   28.952612
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047388

  Atom    3 charge in wigner seitz cell =   28.952602
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047398

  Atom    4 charge in wigner seitz cell =   28.952602
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047398

  Atom    5 charge in wigner seitz cell =   28.952602
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047398

  Atom    6 charge in wigner seitz cell =   28.952612
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047388

  Atom    7 charge in wigner seitz cell =   28.952602
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047398

  Atom    8 charge in wigner seitz cell =   28.952602
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047398

  Atom    9 charge in wigner seitz cell =   28.952612
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047388

  Atom   10 charge in wigner seitz cell =   28.952602
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047398

  Atom   11 charge in wigner seitz cell =   28.952602
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047398

  Atom   12 charge in wigner seitz cell =   28.952602
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047398

  Atom   13 charge in wigner seitz cell =   28.952612
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047388

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:18:16:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:16:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:16:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:16:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:18:16:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:16:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:16:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:16:  >>>>>>>>>>>>>>>>>>>>> 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 12:18:17:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:17:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:17:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:17:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:17:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:17:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.0124D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.3268D-05
      rms-error for atom  2 :v+ + v- =  3.4788D-05
      rms-error non spherical contribution for atom   2 :v+ + v- =  6.8651D-05
      rms-error for atom  3 :v+ + v- =  3.1343D-05
      rms-error non spherical contribution for atom   3 :v+ + v- =  6.9130D-05
      rms-error for atom  4 :v+ + v- =  3.1343D-05
      rms-error non spherical contribution for atom   4 :v+ + v- =  6.9130D-05
      rms-error for atom  5 :v+ + v- =  3.1343D-05
      rms-error non spherical contribution for atom   5 :v+ + v- =  6.9130D-05
      rms-error for atom  6 :v+ + v- =  3.4788D-05
      rms-error non spherical contribution for atom   6 :v+ + v- =  6.8651D-05
      rms-error for atom  7 :v+ + v- =  3.1343D-05
      rms-error non spherical contribution for atom   7 :v+ + v- =  6.9130D-05
      rms-error for atom  8 :v+ + v- =  3.1343D-05
      rms-error non spherical contribution for atom   8 :v+ + v- =  6.9130D-05
      rms-error for atom  9 :v+ + v- =  3.4788D-05
      rms-error non spherical contribution for atom   9 :v+ + v- =  6.8651D-05
      rms-error for atom 10 :v+ + v- =  3.1343D-05
      rms-error non spherical contribution for atom  10 :v+ + v- =  6.9130D-05
      rms-error for atom 11 :v+ + v- =  3.1343D-05
      rms-error non spherical contribution for atom  11 :v+ + v- =  6.9130D-05
      rms-error for atom 12 :v+ + v- =  3.1343D-05
      rms-error non spherical contribution for atom  12 :v+ + v- =  6.9130D-05
      rms-error for atom 13 :v+ + v- =  3.4788D-05
      rms-error non spherical contribution for atom  13 :v+ + v- =  6.8651D-05
      ITERATION   5 average rms-error : v+ + v- =  9.2329D-05
10.11.2023 12:18:17:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:17:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):   5
      amj , ---> j=2,  4
           1.02D-01  3.05D+00  2.00D+00
10.11.2023 12:18:17:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:17:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   6.6056395155091944E-014
 cutting pot. ispin           1 iatom           1 ilm           3 rms   6.5143591889292583E-014
 cutting pot. ispin           1 iatom           1 ilm           4 rms   6.3657028290317836E-014
 cutting pot. ispin           1 iatom           1 ilm           5 rms   3.0060758558428989E-014
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.0889713008180137E-014
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.1230492637700537E-015
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.1405721456786241E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   8.0866660589114548E-015
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.7719479285416586E-016
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.2481253650244980E-014
 cutting pot. ispin           1 iatom           1 ilm          13 rms   7.2746846549394802E-015
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.1305543741340800E-014
 cutting pot. ispin           1 iatom           1 ilm          15 rms   2.1463164752036606E-015
 cutting pot. ispin           1 iatom           1 ilm          16 rms   9.1951304923040536E-015
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.0580551357864941E-016
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.2368041055576015E-015
 cutting pot. ispin           1 iatom           1 ilm          19 rms   3.3665028301383749E-015
 cutting pot. ispin           1 iatom           1 ilm          20 rms   4.6014329013308499E-016
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.3043228217893358E-016
 cutting pot. ispin           1 iatom           1 ilm          23 rms   4.8788589138586184E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   5.8372336736213535E-016
 cutting pot. ispin           1 iatom           2 ilm           3 rms   6.3503285320735069E-014
 cutting pot. ispin           1 iatom           2 ilm           6 rms   4.8584479408893960E-015
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.4459716872590519E-014
 cutting pot. ispin           1 iatom           2 ilm           9 rms   4.6103683859001750E-015
 cutting pot. ispin           1 iatom           2 ilm          11 rms   3.3476236710154839E-016
 cutting pot. ispin           1 iatom           2 ilm          13 rms   7.4256594016509567E-015
 cutting pot. ispin           1 iatom           2 ilm          15 rms   2.9815627820948428E-015
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.8536298209003705E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   7.1131251873820846E-016
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.4630055306001406E-016
 cutting pot. ispin           1 iatom           2 ilm          22 rms   6.0683351002709649E-016
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.2839296914910737E-015
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.5232613726834372E-015
 cutting pot. ispin           1 iatom           3 ilm           2 rms   6.2182848391550402E-014
 cutting pot. ispin           1 iatom           3 ilm           5 rms   5.3554526887793831E-015
 cutting pot. ispin           1 iatom           3 ilm           6 rms   3.3363069565527793E-014
 cutting pot. ispin           1 iatom           3 ilm          10 rms   7.6652296176898313E-015
 cutting pot. ispin           1 iatom           3 ilm          11 rms   5.6170224912994561E-016
 cutting pot. ispin           1 iatom           3 ilm          12 rms   9.2735126889075174E-015
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.5479256729537402E-016
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.6025930256518794E-015
 cutting pot. ispin           1 iatom           3 ilm          19 rms   6.8432209683716235E-016
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.3954828172296611E-015
 cutting pot. ispin           1 iatom           4 ilm           4 rms   7.7519529895781405E-014
 cutting pot. ispin           1 iatom           4 ilm           5 rms   3.0087214433367604E-015
 cutting pot. ispin           1 iatom           4 ilm           8 rms   3.4087702117869735E-014
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.5312971646920594E-016
 cutting pot. ispin           1 iatom           4 ilm          14 rms   8.9494400979704034E-015
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.1051088485028071E-014
 cutting pot. ispin           1 iatom           4 ilm          17 rms   6.6815046210499502E-017
 cutting pot. ispin           1 iatom           4 ilm          19 rms   3.4604522313530962E-016
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.3293179789662452E-015
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.4611182148243570E-015
 cutting pot. ispin           1 iatom           5 ilm           2 rms   7.4701209648959923E-014
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.0036736389651148E-014
 cutting pot. ispin           1 iatom           5 ilm           6 rms   3.0365114334777230E-014
 cutting pot. ispin           1 iatom           5 ilm          10 rms   7.8199377544023363E-015
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.4359236118502714E-016
 cutting pot. ispin           1 iatom           5 ilm          12 rms   7.9943145378897153E-015
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.7988638300134779E-016
 cutting pot. ispin           1 iatom           5 ilm          18 rms   3.4640499088293896E-015
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.1772953589480284E-015
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.2668925493132194E-015
 cutting pot. ispin           1 iatom           6 ilm           3 rms   2.5099672612493494E-014
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.1133711030044430E-014
 cutting pot. ispin           1 iatom           6 ilm           8 rms   4.4455832831608033E-015
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.3948766523155396E-014
 cutting pot. ispin           1 iatom           6 ilm          11 rms   6.3613000594620261E-016
 cutting pot. ispin           1 iatom           6 ilm          13 rms   2.7795011685880404E-015
 cutting pot. ispin           1 iatom           6 ilm          15 rms   6.3500348944965388E-016
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.5860139737721878E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.1042695471557016E-015
 cutting pot. ispin           1 iatom           6 ilm          20 rms   7.1389627645630675E-016
 cutting pot. ispin           1 iatom           6 ilm          22 rms   2.7117428684027725E-016
 cutting pot. ispin           1 iatom           6 ilm          23 rms   6.6440966978814342E-015
 cutting pot. ispin           1 iatom           6 ilm          24 rms   6.2418323267632641E-016
 cutting pot. ispin           1 iatom           7 ilm           4 rms   6.9469077052966306E-014
 cutting pot. ispin           1 iatom           7 ilm           5 rms   5.3202006526489561E-015
 cutting pot. ispin           1 iatom           7 ilm           8 rms   3.2104271654108062E-014
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.3268051404568175E-016
 cutting pot. ispin           1 iatom           7 ilm          14 rms   8.1548715669523704E-015
 cutting pot. ispin           1 iatom           7 ilm          16 rms   9.5657428808583692E-015
 cutting pot. ispin           1 iatom           7 ilm          17 rms   6.4382115108318120E-017
 cutting pot. ispin           1 iatom           7 ilm          19 rms   6.0959843168855053E-016
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.2455891045335406E-015
 cutting pot. ispin           1 iatom           7 ilm          24 rms   3.2650195507232368E-015
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.1768940917780148E-014
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.3383273777565071E-015
 cutting pot. ispin           1 iatom           8 ilm           8 rms   6.6160752210180519E-015
 cutting pot. ispin           1 iatom           8 ilm          11 rms   6.6478462508364133E-016
 cutting pot. ispin           1 iatom           8 ilm          14 rms   6.5824981531333538E-016
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.7063487662327096E-015
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.0847280672659421E-016
 cutting pot. ispin           1 iatom           8 ilm          19 rms   6.2478229550999636E-016
 cutting pot. ispin           1 iatom           8 ilm          22 rms   4.0410155494732970E-016
 cutting pot. ispin           1 iatom           8 ilm          24 rms   9.4208417973479300E-016
 cutting pot. ispin           1 iatom           9 ilm           3 rms   6.5128547539213034E-014
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.0830077149816809E-014
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.7055417519802264E-014
 cutting pot. ispin           1 iatom           9 ilm           9 rms   6.8414851696365347E-015
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.9592075324035981E-016
 cutting pot. ispin           1 iatom           9 ilm          13 rms   7.4373983705765272E-015
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.6656457353073839E-015
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.8291688388918419E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.1765013709823752E-015
 cutting pot. ispin           1 iatom           9 ilm          20 rms   6.6274839440217021E-016
 cutting pot. ispin           1 iatom           9 ilm          22 rms   6.9391475173803008E-016
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.5373108799942596E-015
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.7069196361147472E-015
 cutting pot. ispin           1 iatom          10 ilm           2 rms   5.7605351415544800E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   7.5261853004345771E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   8.0282850966098602E-015
 cutting pot. ispin           1 iatom          10 ilm          10 rms   2.1538387244780255E-015
 cutting pot. ispin           1 iatom          10 ilm          11 rms   1.6230331228088088E-015
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.2805552000005953E-015
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.7388626008321273E-016
 cutting pot. ispin           1 iatom          10 ilm          18 rms   8.2887887518378149E-016
 cutting pot. ispin           1 iatom          10 ilm          19 rms   8.4270516320788919E-016
 cutting pot. ispin           1 iatom          10 ilm          20 rms   5.0588723911574533E-016
 cutting pot. ispin           1 iatom          11 ilm           4 rms   7.3624883967428862E-015
 cutting pot. ispin           1 iatom          11 ilm           5 rms   5.6843123506425152E-015
 cutting pot. ispin           1 iatom          11 ilm           8 rms   4.1648042614208980E-015
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.1637550180792707E-015
 cutting pot. ispin           1 iatom          11 ilm          14 rms   7.6002062706655984E-016
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.4728194085032503E-015
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.0017799347944075E-016
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.3059486775508556E-015
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.5931325935886760E-016
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.0477615661279569E-015
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.7954942431701403E-014
 cutting pot. ispin           1 iatom          12 ilm           5 rms   9.4475829684464913E-015
 cutting pot. ispin           1 iatom          12 ilm           6 rms   4.0847120639572384E-015
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.0250072868319526E-015
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.3772038126155053E-015
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.2000848937175772E-015
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.8840868145219706E-016
 cutting pot. ispin           1 iatom          12 ilm          18 rms   5.8298467179355939E-016
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.2154191271004454E-015
 cutting pot. ispin           1 iatom          12 ilm          20 rms   4.0240829876360916E-016
 cutting pot. ispin           1 iatom          13 ilm           3 rms   4.3736474241944001E-014
 cutting pot. ispin           1 iatom          13 ilm           6 rms   6.1317276786857904E-015
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.0726797969359834E-015
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.4088076489424320E-014
 cutting pot. ispin           1 iatom          13 ilm          11 rms   6.4629788852227692E-016
 cutting pot. ispin           1 iatom          13 ilm          13 rms   4.9305124158877676E-015
 cutting pot. ispin           1 iatom          13 ilm          15 rms   8.9672862815860156E-016
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.9615497418288750E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   9.4626380280646341E-016
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.2596542537695510E-016
 cutting pot. ispin           1 iatom          13 ilm          22 rms   2.8139571161355461E-016
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.6117451510028115E-015
 cutting pot. ispin           1 iatom          13 ilm          24 rms   7.8744811356490764E-016
10.11.2023 12:18:17:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:17:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:17:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:17:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.33053488 p =  -428.60456226

       valence  contribution :  s =    -0.29106479 p =    -0.20840125
                                d =    -1.84792129
                                ns      0.00087685
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.28160762
                                   band energy per atom :   -2.3465104856

     coulomb  contribution :   0   1423.32347532  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00000872
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.32346660

     ex.-cor. contribution :   0   -130.08147836  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146213
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08001623

     eff. pot. contribution     :  -2704.42504555
     total double counting contribution                 :  -1411.18159517

   Total contribution of atom  1 = -3309.46320279
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30154916 p =  -428.54280908

       valence  contribution :  s =    -0.27767829 p =    -0.19176014
                                d =    -1.79170593
                                ns      0.00108916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10441344
                                   band energy per atom :   -2.2600552006

     coulomb  contribution :   0   1422.65801400  1     -0.00010427
                               2      0.00000241  3     -0.00000143
                               4     -0.00000556
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65790515

     ex.-cor. contribution :   0   -130.04651740  1     -0.00007490
                               2     -0.00000570  3     -0.00000136
                               4      0.00163469
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04496467

     eff. pot. contribution     :  -2703.92301808
     total double counting contribution                 :  -1411.31007759

   Total contribution of atom  2 = -3309.41449103
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30152923 p =  -428.54276997

       valence  contribution :  s =    -0.27767768 p =    -0.19175979
                                d =    -1.79168177
                                ns      0.00108916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10432928
                                   band energy per atom :   -2.2600300729

     coulomb  contribution :   0   1422.65721527  1     -0.00010426
                               2      0.00000241  3     -0.00000143
                               4     -0.00000556
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65710644

     ex.-cor. contribution :   0   -130.04648212  1     -0.00007490
                               2     -0.00000570  3     -0.00000136
                               4      0.00163470
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04492938

     eff. pot. contribution     :  -2703.92233378
     total double counting contribution                 :  -1411.31015672

   Total contribution of atom  3 = -3309.41448600
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30152923 p =  -428.54276997

       valence  contribution :  s =    -0.27767768 p =    -0.19175979
                                d =    -1.79168177
                                ns      0.00108916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10432928
                                   band energy per atom :   -2.2600300729

     coulomb  contribution :   0   1422.65721527  1     -0.00010426
                               2      0.00000241  3     -0.00000143
                               4     -0.00000556
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65710644

     ex.-cor. contribution :   0   -130.04648212  1     -0.00007490
                               2     -0.00000570  3     -0.00000136
                               4      0.00163470
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04492938

     eff. pot. contribution     :  -2703.92233378
     total double counting contribution                 :  -1411.31015672

   Total contribution of atom  4 = -3309.41448600
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30152923 p =  -428.54276997

       valence  contribution :  s =    -0.27767768 p =    -0.19175979
                                d =    -1.79168177
                                ns      0.00108916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10432928
                                   band energy per atom :   -2.2600300729

     coulomb  contribution :   0   1422.65721527  1     -0.00010426
                               2      0.00000241  3     -0.00000143
                               4     -0.00000556
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65710644

     ex.-cor. contribution :   0   -130.04648212  1     -0.00007490
                               2     -0.00000570  3     -0.00000136
                               4      0.00163470
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04492938

     eff. pot. contribution     :  -2703.92233378
     total double counting contribution                 :  -1411.31015672

   Total contribution of atom  5 = -3309.41448600
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30154916 p =  -428.54280908

       valence  contribution :  s =    -0.27767829 p =    -0.19176014
                                d =    -1.79170593
                                ns      0.00108916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10441344
                                   band energy per atom :   -2.2600552006

     coulomb  contribution :   0   1422.65801400  1     -0.00010427
                               2      0.00000241  3     -0.00000143
                               4     -0.00000556
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65790515

     ex.-cor. contribution :   0   -130.04651740  1     -0.00007490
                               2     -0.00000570  3     -0.00000136
                               4      0.00163469
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04496467

     eff. pot. contribution     :  -2703.92301808
     total double counting contribution                 :  -1411.31007759

   Total contribution of atom  6 = -3309.41449103
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30152923 p =  -428.54276997

       valence  contribution :  s =    -0.27767768 p =    -0.19175979
                                d =    -1.79168177
                                ns      0.00108916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10432928
                                   band energy per atom :   -2.2600300729

     coulomb  contribution :   0   1422.65721527  1     -0.00010426
                               2      0.00000241  3     -0.00000143
                               4     -0.00000556
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65710644

     ex.-cor. contribution :   0   -130.04648212  1     -0.00007490
                               2     -0.00000570  3     -0.00000136
                               4      0.00163470
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04492938

     eff. pot. contribution     :  -2703.92233378
     total double counting contribution                 :  -1411.31015672

   Total contribution of atom  7 = -3309.41448600
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30152923 p =  -428.54276997

       valence  contribution :  s =    -0.27767768 p =    -0.19175979
                                d =    -1.79168177
                                ns      0.00108916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10432928
                                   band energy per atom :   -2.2600300729

     coulomb  contribution :   0   1422.65721527  1     -0.00010426
                               2      0.00000241  3     -0.00000143
                               4     -0.00000556
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65710644

     ex.-cor. contribution :   0   -130.04648212  1     -0.00007490
                               2     -0.00000570  3     -0.00000136
                               4      0.00163470
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04492938

     eff. pot. contribution     :  -2703.92233378
     total double counting contribution                 :  -1411.31015672

   Total contribution of atom  8 = -3309.41448600
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30154916 p =  -428.54280908

       valence  contribution :  s =    -0.27767829 p =    -0.19176014
                                d =    -1.79170593
                                ns      0.00108916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10441344
                                   band energy per atom :   -2.2600552006

     coulomb  contribution :   0   1422.65801400  1     -0.00010427
                               2      0.00000241  3     -0.00000143
                               4     -0.00000556
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65790515

     ex.-cor. contribution :   0   -130.04651740  1     -0.00007490
                               2     -0.00000570  3     -0.00000136
                               4      0.00163469
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04496467

     eff. pot. contribution     :  -2703.92301808
     total double counting contribution                 :  -1411.31007759

   Total contribution of atom  9 = -3309.41449103
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30152923 p =  -428.54276997

       valence  contribution :  s =    -0.27767768 p =    -0.19175979
                                d =    -1.79168177
                                ns      0.00108916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10432928
                                   band energy per atom :   -2.2600300729

     coulomb  contribution :   0   1422.65721527  1     -0.00010426
                               2      0.00000241  3     -0.00000143
                               4     -0.00000556
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65710644

     ex.-cor. contribution :   0   -130.04648212  1     -0.00007490
                               2     -0.00000570  3     -0.00000136
                               4      0.00163470
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04492938

     eff. pot. contribution     :  -2703.92233378
     total double counting contribution                 :  -1411.31015672

   Total contribution of atom 10 = -3309.41448600
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30152923 p =  -428.54276997

       valence  contribution :  s =    -0.27767768 p =    -0.19175979
                                d =    -1.79168177
                                ns      0.00108916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10432928
                                   band energy per atom :   -2.2600300729

     coulomb  contribution :   0   1422.65721527  1     -0.00010426
                               2      0.00000241  3     -0.00000143
                               4     -0.00000556
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65710644

     ex.-cor. contribution :   0   -130.04648212  1     -0.00007490
                               2     -0.00000570  3     -0.00000136
                               4      0.00163470
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04492938

     eff. pot. contribution     :  -2703.92233378
     total double counting contribution                 :  -1411.31015672

   Total contribution of atom 11 = -3309.41448600
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30152923 p =  -428.54276997

       valence  contribution :  s =    -0.27767768 p =    -0.19175979
                                d =    -1.79168177
                                ns      0.00108916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10432928
                                   band energy per atom :   -2.2600300729

     coulomb  contribution :   0   1422.65721527  1     -0.00010426
                               2      0.00000241  3     -0.00000143
                               4     -0.00000556
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65710644

     ex.-cor. contribution :   0   -130.04648212  1     -0.00007490
                               2     -0.00000570  3     -0.00000136
                               4      0.00163470
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04492938

     eff. pot. contribution     :  -2703.92233378
     total double counting contribution                 :  -1411.31015672

   Total contribution of atom 12 = -3309.41448600
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30154916 p =  -428.54280908

       valence  contribution :  s =    -0.27767829 p =    -0.19176014
                                d =    -1.79170593
                                ns      0.00108916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10441344
                                   band energy per atom :   -2.2600552006

     coulomb  contribution :   0   1422.65801400  1     -0.00010427
                               2      0.00000241  3     -0.00000143
                               4     -0.00000556
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65790515

     ex.-cor. contribution :   0   -130.04651740  1     -0.00007490
                               2     -0.00000570  3     -0.00000136
                               4      0.00163469
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04496467

     eff. pot. contribution     :  -2703.92301808
     total double counting contribution                 :  -1411.31007759

   Total contribution of atom 13 = -3309.41449103
                                   sum of band energies :  -29.4669718709
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43705492
                                eV  :  -585354.67408179
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:18:17:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            6
10.11.2023 12:18:17:  >>>>>>>>>>>>>>>>>>>>>  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   1061.8993604643581     
 Born           1   1.2432860223973328E-002
 Born           2   1.0055018402012544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2238385704819050     
 Born           1   1.8098557015814434E-002
 Born           2   2.1165780676592556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6365677114949300     
 Born           1   1.6552073786127657E-002
 Born           2   1.8643031990382525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6365568012323171     
 Born           1   1.6552073786027827E-002
 Born           2   1.8643031988251248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2724697377737693     
 Born           1   1.6552073786113088E-002
 Born           2   1.8643032009902166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6366771765371193     
 Born           1   1.8098557015812665E-002
 Born           2   2.1165780702198735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2722399178999160     
 Born           1   1.6552073786050090E-002
 Born           2   1.8643031963959610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2724697377713001     
 Born           1   1.6552073786042298E-002
 Born           2   1.8643031985126530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2722398772483992     
 Born           1   1.8098557015798836E-002
 Born           2   2.1165780716854431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6365677114951578     
 Born           1   1.6552073786130331E-002
 Born           2   1.8643031998560673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2724697377749967     
 Born           1   1.6552073786049979E-002
 Born           2   1.8643031994598415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6365568012316296     
 Born           1   1.6552073786135275E-002
 Born           2   1.8643031992731639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6366771765375967     
 Born           1   1.8098557015814646E-002
 Born           2   2.1165780693837266E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.9031305705410     
 Born           1   1.2432860223973328E-002
 Born           2   1.0055018402012544E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6311109677146813     
 Born           1   1.8098557015814434E-002
 Born           2   2.1165780676592556E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6365677114949300     
 Born           1   1.6552073786127657E-002
 Born           2   1.8643031990382525E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6365568012323171     
 Born           1   1.6552073786027827E-002
 Born           2   1.8643031988251248E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2724697377737693     
 Born           1   1.6552073786113088E-002
 Born           2   1.8643032009902166E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6366771765371193     
 Born           1   1.8098557015812665E-002
 Born           2   2.1165780702198735E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2722399178999160     
 Born           1   1.6552073786050090E-002
 Born           2   1.8643031963959610E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2724697377713001     
 Born           1   1.6552073786042298E-002
 Born           2   1.8643031985126530E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2722398772483992     
 Born           1   1.8098557015798836E-002
 Born           2   2.1165780716854431E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6365677114951578     
 Born           1   1.6552073786130331E-002
 Born           2   1.8643031998560673E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2724697377749967     
 Born           1   1.6552073786049979E-002
 Born           2   1.8643031994598415E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6365568012316296     
 Born           1   1.6552073786135275E-002
 Born           2   1.8643031992731639E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6366771765375967     
 Born           1   1.8098557015814646E-002
 Born           2   2.1165780693837266E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.332721677980487     
 Born           1   1.2305095166872884E-002
 Born           2   9.9324165336994414E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1543396246516906     
 Born           1   1.7921164676985197E-002
 Born           2   2.0924475331777412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6303054861760504     
 Born           1   1.6389176937085848E-002
 Born           2   1.8429700789172426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6302946072262343     
 Born           1   1.6389176936982556E-002
 Born           2   1.8429700787357888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2599474728123559     
 Born           1   1.6389176937118208E-002
 Born           2   1.8429700759185145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6304146802454595     
 Born           1   1.7921164676978660E-002
 Born           2   2.0924475319064793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2597182261751909     
 Born           1   1.6389176936998137E-002
 Born           2   1.8429700771485649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2599474728098867     
 Born           1   1.6389176936996895E-002
 Born           2   1.8429700762213376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2597181856202218     
 Born           1   1.7921164676966049E-002
 Born           2   2.0924475334664734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6303054861762769     
 Born           1   1.6389176937109427E-002
 Born           2   1.8429700755002693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2599474728135727     
 Born           1   1.6389176936985356E-002
 Born           2   1.8429700798302387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6302946072255438     
 Born           1   1.6389176937104722E-002
 Born           2   1.8429700783087239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6304146802459338     
 Born           1   1.7921164676982699E-002
 Born           2   2.0924475326771787E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8697222101791     
 Born           1   1.2305095166872884E-002
 Born           2   9.9324165336994414E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5580048375166475     
 Born           1   1.7921164676985197E-002
 Born           2   2.0924475331777412E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6303054861760504     
 Born           1   1.6389176937085848E-002
 Born           2   1.8429700789172426E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6302946072262343     
 Born           1   1.6389176936982556E-002
 Born           2   1.8429700787357888E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2599474728123559     
 Born           1   1.6389176937118208E-002
 Born           2   1.8429700759185145E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6304146802454595     
 Born           1   1.7921164676978660E-002
 Born           2   2.0924475319064793E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2597182261751909     
 Born           1   1.6389176936998137E-002
 Born           2   1.8429700771485649E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2599474728098867     
 Born           1   1.6389176936996895E-002
 Born           2   1.8429700762213376E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2597181856202218     
 Born           1   1.7921164676966049E-002
 Born           2   2.0924475334664734E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6303054861762769     
 Born           1   1.6389176937109427E-002
 Born           2   1.8429700755002693E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2599474728135727     
 Born           1   1.6389176936985356E-002
 Born           2   1.8429700798302387E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6302946072255438     
 Born           1   1.6389176937104722E-002
 Born           2   1.8429700783087239E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6304146802459338     
 Born           1   1.7921164676982699E-002
 Born           2   2.0924475326771787E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.010573130774404     
 Born           1   1.2042728676089066E-002
 Born           2   9.6913653100775957E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0108166178418596     
 Born           1   1.7553559960952137E-002
 Born           2   2.0439127008300184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6177807614847035     
 Born           1   1.6051963376336912E-002
 Born           2   1.8001294226135405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6177699434388657     
 Born           1   1.6051963376260320E-002
 Born           2   1.8001294245578125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2349021478695841     
 Born           1   1.6051963376374111E-002
 Born           2   1.8001294215775680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6178894078295363     
 Born           1   1.7553559960974550E-002
 Born           2   2.0439126980815360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2346740575207900     
 Born           1   1.6051963376276394E-002
 Born           2   1.8001294223419096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2349021478671247     
 Born           1   1.6051963376251688E-002
 Born           2   1.8001294209260181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2346740171758812     
 Born           1   1.7553559960966435E-002
 Born           2   2.0439127016841206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6177807614849331     
 Born           1   1.6051963376364109E-002
 Born           2   1.8001294232605680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2349021478707947     
 Born           1   1.6051963376242893E-002
 Born           2   1.8001294212699131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6177699434381769     
 Born           1   1.6051963376331507E-002
 Born           2   1.8001294249072417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6178894078300092     
 Born           1   1.7553559960977044E-002
 Born           2   2.0439127003209072E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2787115909625     
 Born           1   1.2042728676089066E-002
 Born           2   9.6913653100775957E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4071586067445461     
 Born           1   1.7553559960952137E-002
 Born           2   2.0439127008300184E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6177807614847035     
 Born           1   1.6051963376336912E-002
 Born           2   1.8001294226135405E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6177699434388657     
 Born           1   1.6051963376260320E-002
 Born           2   1.8001294245578125E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2349021478695841     
 Born           1   1.6051963376374111E-002
 Born           2   1.8001294215775680E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6178894078295363     
 Born           1   1.7553559960974550E-002
 Born           2   2.0439126980815360E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2346740575207900     
 Born           1   1.6051963376276394E-002
 Born           2   1.8001294223419096E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2349021478671247     
 Born           1   1.6051963376251688E-002
 Born           2   1.8001294209260181E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2346740171758812     
 Born           1   1.7553559960966435E-002
 Born           2   2.0439127016841206E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6177807614849331     
 Born           1   1.6051963376364109E-002
 Born           2   1.8001294232605680E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2349021478707947     
 Born           1   1.6051963376242893E-002
 Born           2   1.8001294212699131E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6177699434381769     
 Born           1   1.6051963376331507E-002
 Born           2   1.8001294249072417E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6178894078300092     
 Born           1   1.7553559960977044E-002
 Born           2   2.0439127003209072E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.797610854781780     
 Born           1   1.1950591656929894E-002
 Born           2   9.6090247990090909E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9617888498524985     
 Born           1   1.7423709435122163E-002
 Born           2   2.0272374034994646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6115166335132836     
 Born           1   1.5932919234045034E-002
 Born           2   1.7854155174588110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6115058413059349     
 Born           1   1.5932919233962749E-002
 Born           2   1.7854155175566938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2223756951860301     
 Born           1   1.5932919234047247E-002
 Born           2   1.7854155185286915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6116250084986192     
 Born           1   1.7423709435148000E-002
 Born           2   2.0272374026556131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2221481732944124     
 Born           1   1.5932919234007425E-002
 Born           2   1.7854155160779718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2223756951835725     
 Born           1   1.5932919233975214E-002
 Born           2   1.7854155169322631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2221481330981536     
 Born           1   1.7423709435149405E-002
 Born           2   2.0272374018358624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6115166335135127     
 Born           1   1.5932919234060445E-002
 Born           2   1.7854155164878171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2223756951872389     
 Born           1   1.5932919233969514E-002
 Born           2   1.7854155149510930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6115058413052461     
 Born           1   1.5932919234074722E-002
 Born           2   1.7854155177947290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6116250084990864     
 Born           1   1.7423709435144458E-002
 Born           2   2.0272374034654169E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4539091719046     
 Born           1   1.1950591656929894E-002
 Born           2   9.6090247990090909E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3553752695308718     
 Born           1   1.7423709435122163E-002
 Born           2   2.0272374034994646E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6115166335132836     
 Born           1   1.5932919234045034E-002
 Born           2   1.7854155174588110E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6115058413059349     
 Born           1   1.5932919233962749E-002
 Born           2   1.7854155175566938E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2223756951860301     
 Born           1   1.5932919234047247E-002
 Born           2   1.7854155185286915E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6116250084986192     
 Born           1   1.7423709435148000E-002
 Born           2   2.0272374026556131E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2221481732944124     
 Born           1   1.5932919234007425E-002
 Born           2   1.7854155160779718E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2223756951835725     
 Born           1   1.5932919233975214E-002
 Born           2   1.7854155169322631E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2221481330981536     
 Born           1   1.7423709435149405E-002
 Born           2   2.0272374018358624E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6115166335135127     
 Born           1   1.5932919234060445E-002
 Born           2   1.7854155164878171E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2223756951872389     
 Born           1   1.5932919233969514E-002
 Born           2   1.7854155149510930E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6115058413052461     
 Born           1   1.5932919234074722E-002
 Born           2   1.7854155177947290E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6116250084990864     
 Born           1   1.7423709435144458E-002
 Born           2   2.0272374034654169E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.6115166335122351     
 Born           1   1.1974108149134410E-002
 Born           2   9.6371321572798276E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9752882015675532     
 Born           1   1.7454808045017506E-002
 Born           2   2.0329212502259341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6036071635292823     
 Born           1   1.5961642216961992E-002
 Born           2   1.7904301007901340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6035963929285786     
 Born           1   1.5961642216886084E-002
 Born           2   1.7904300992630231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2065582348895108     
 Born           1   1.5961642216987038E-002
 Born           2   1.7904300994447743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6037152128664722     
 Born           1   1.7454808045016985E-002
 Born           2   2.0329212507141690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2063313855762399     
 Born           1   1.5961642216890923E-002
 Born           2   1.7904300988577747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2065582348870638     
 Born           1   1.5961642216900138E-002
 Born           2   1.7904300978920518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2063313456895193     
 Born           1   1.7454808045052849E-002
 Born           2   2.0329212497903261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6036071635295093     
 Born           1   1.5961642216980893E-002
 Born           2   1.7904300989797590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2065582348907160     
 Born           1   1.5961642216893106E-002
 Born           2   1.7904301025996810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6035963929278849     
 Born           1   1.5961642216984533E-002
 Born           2   1.7904300987837881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6037152128669403     
 Born           1   1.7454808045052343E-002
 Born           2   2.0329212489662962E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6826707451296     
 Born           1   1.1974108149134410E-002
 Born           2   9.6371321572798276E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3682813746014455     
 Born           1   1.7454808045017506E-002
 Born           2   2.0329212502259341E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6036071635292823     
 Born           1   1.5961642216961992E-002
 Born           2   1.7904301007901340E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6035963929285786     
 Born           1   1.5961642216886084E-002
 Born           2   1.7904300992630231E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2065582348895108     
 Born           1   1.5961642216987038E-002
 Born           2   1.7904300994447743E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6037152128664722     
 Born           1   1.7454808045016985E-002
 Born           2   2.0329212507141690E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2063313855762399     
 Born           1   1.5961642216890923E-002
 Born           2   1.7904300988577747E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2065582348870638     
 Born           1   1.5961642216900138E-002
 Born           2   1.7904300978920518E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2063313456895193     
 Born           1   1.7454808045052849E-002
 Born           2   2.0329212497903261E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6036071635295093     
 Born           1   1.5961642216980893E-002
 Born           2   1.7904300989797590E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2065582348907160     
 Born           1   1.5961642216893106E-002
 Born           2   1.7904301025996810E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6035963929278849     
 Born           1   1.5961642216984533E-002
 Born           2   1.7904300987837881E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6037152128669403     
 Born           1   1.7454808045052343E-002
 Born           2   2.0329212489662962E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9374675683733917     
 Born           1   1.2017185746575020E-002
 Born           2   9.6884163406778363E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9999720101748375     
 Born           1   1.7511842777509733E-002
 Born           2   2.0432933241822159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5895457192298714     
 Born           1   1.6014312655403245E-002
 Born           2   1.7995808049045244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5895349871253246     
 Born           1   1.6014312655308022E-002
 Born           2   1.7995808014366926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1784379764740374     
 Born           1   1.6014312655397895E-002
 Born           2   1.7995808025484616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5896531898188297     
 Born           1   1.7511842777512950E-002
 Born           2   2.0432933222037120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1782123225775694     
 Born           1   1.6014312655320825E-002
 Born           2   1.7995808016778259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1784379764715984     
 Born           1   1.6014312655321595E-002
 Born           2   1.7995808031313266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1782122832401152     
 Born           1   1.7511842777514504E-002
 Born           2   2.0432933224958729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5895457192300966     
 Born           1   1.6014312655425435E-002
 Born           2   1.7995808035579656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1784379764752373     
 Born           1   1.6014312655306194E-002
 Born           2   1.7995808022709021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5895349871246305     
 Born           1   1.6014312655421515E-002
 Born           2   1.7995808011242577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5896531898192965     
 Born           1   1.7511842777511333E-002
 Born           2   2.0432933232212631E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7709113696658     
 Born           1   1.2017185746575020E-002
 Born           2   9.6884163406778363E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3918998013053470     
 Born           1   1.7511842777509733E-002
 Born           2   2.0432933241822159E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5895457192298714     
 Born           1   1.6014312655403245E-002
 Born           2   1.7995808049045244E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5895349871253246     
 Born           1   1.6014312655308022E-002
 Born           2   1.7995808014366926E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1784379764740374     
 Born           1   1.6014312655397895E-002
 Born           2   1.7995808025484616E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5896531898188297     
 Born           1   1.7511842777512950E-002
 Born           2   2.0432933222037120E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1782123225775694     
 Born           1   1.6014312655320825E-002
 Born           2   1.7995808016778259E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1784379764715984     
 Born           1   1.6014312655321595E-002
 Born           2   1.7995808031313266E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1782122832401152     
 Born           1   1.7511842777514504E-002
 Born           2   2.0432933224958729E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5895457192300966     
 Born           1   1.6014312655425435E-002
 Born           2   1.7995808035579656E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1784379764752373     
 Born           1   1.6014312655306194E-002
 Born           2   1.7995808022709021E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5895349871246305     
 Born           1   1.6014312655421515E-002
 Born           2   1.7995808011242577E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5896531898192965     
 Born           1   1.7511842777511333E-002
 Born           2   2.0432933232212631E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7768139072396689     
 Born           1   1.2081164238252378E-002
 Born           2   9.7641320692351596E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0365342411963070     
 Born           1   1.7596701601785295E-002
 Born           2   2.0586097059929256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5696118977585041     
 Born           1   1.6092661642889257E-002
 Born           2   1.8130934446907223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5696012204085101     
 Born           1   1.6092661642790440E-002
 Born           2   1.8130934462887567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1385740611927666     
 Born           1   1.6092661642900623E-002
 Born           2   1.8130934453261993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5697185483169154     
 Born           1   1.7596701601773526E-002
 Born           2   2.0586097059406938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1383501012983581     
 Born           1   1.6092661642802535E-002
 Born           2   1.8130934450156435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1385740611903357     
 Born           1   1.6092661642829478E-002
 Born           2   1.8130934446386318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1383500627372873     
 Born           1   1.7596701601801493E-002
 Born           2   2.0586097036454974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5696118977587257     
 Born           1   1.6092661642914306E-002
 Born           2   1.8130934445961325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1385740611939559     
 Born           1   1.6092661642816423E-002
 Born           2   1.8130934456747110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5696012204078160     
 Born           1   1.6092661642911971E-002
 Born           2   1.8130934440697838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5697185483173790     
 Born           1   1.7596701601824142E-002
 Born           2   2.0586097041690421E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8419993079581     
 Born           1   1.2081164238252378E-002
 Born           2   9.7641320692351596E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4269263023549392     
 Born           1   1.7596701601785295E-002
 Born           2   2.0586097059929256E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5696118977585041     
 Born           1   1.6092661642889257E-002
 Born           2   1.8130934446907223E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5696012204085101     
 Born           1   1.6092661642790440E-002
 Born           2   1.8130934462887567E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1385740611927666     
 Born           1   1.6092661642900623E-002
 Born           2   1.8130934453261993E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5697185483169154     
 Born           1   1.7596701601773526E-002
 Born           2   2.0586097059406938E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1383501012983581     
 Born           1   1.6092661642802535E-002
 Born           2   1.8130934450156435E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1385740611903357     
 Born           1   1.6092661642829478E-002
 Born           2   1.8130934446386318E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1383500627372873     
 Born           1   1.7596701601801493E-002
 Born           2   2.0586097036454974E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5696118977587257     
 Born           1   1.6092661642914306E-002
 Born           2   1.8130934445961325E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1385740611939559     
 Born           1   1.6092661642816423E-002
 Born           2   1.8130934456747110E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5696012204078160     
 Born           1   1.6092661642911971E-002
 Born           2   1.8130934440697838E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5697185483173790     
 Born           1   1.7596701601824142E-002
 Born           2   2.0586097041690421E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5008776001176294     
 Born           1   1.2167991916533729E-002
 Born           2   9.8661100571657294E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0859854268291933     
 Born           1   1.7712127407875495E-002
 Born           2   2.0792438633912344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5442011882526936     
 Born           1   1.6199204339876528E-002
 Born           2   1.8312973421036881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5441905810047110     
 Born           1   1.6199204339771272E-002
 Born           2   1.8312973451507343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0877573921265604     
 Born           1   1.6199204339892744E-002
 Born           2   1.8312973407805607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5443067941884148     
 Born           1   1.7712127407876865E-002
 Born           2   2.0792438644051054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0875355905469437     
 Born           1   1.6199204339755587E-002
 Born           2   1.8312973463024216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0877573921241535     
 Born           1   1.6199204339752110E-002
 Born           2   1.8312973447145845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0875355529717918     
 Born           1   1.7712127407910391E-002
 Born           2   2.0792438646882994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5442011882529183     
 Born           1   1.6199204339893414E-002
 Born           2   1.8312973409736293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0877573921277408     
 Born           1   1.6199204339762852E-002
 Born           2   1.8312973433650428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5441905810040137     
 Born           1   1.6199204339880972E-002
 Born           2   1.8312973426765087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5443067941888748     
 Born           1   1.7712127407895999E-002
 Born           2   2.0792438635924159E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0708338027437     
 Born           1   1.2167991916533729E-002
 Born           2   9.8661100571657294E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4743713410709418     
 Born           1   1.7712127407875495E-002
 Born           2   2.0792438633912344E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5442011882526936     
 Born           1   1.6199204339876528E-002
 Born           2   1.8312973421036881E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5441905810047110     
 Born           1   1.6199204339771272E-002
 Born           2   1.8312973451507343E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0877573921265604     
 Born           1   1.6199204339892744E-002
 Born           2   1.8312973407805607E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5443067941884148     
 Born           1   1.7712127407876865E-002
 Born           2   2.0792438644051054E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0875355905469437     
 Born           1   1.6199204339755587E-002
 Born           2   1.8312973463024216E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0877573921241535     
 Born           1   1.6199204339752110E-002
 Born           2   1.8312973447145845E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0875355529717918     
 Born           1   1.7712127407910391E-002
 Born           2   2.0792438646882994E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5442011882529183     
 Born           1   1.6199204339893414E-002
 Born           2   1.8312973409736293E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0877573921277408     
 Born           1   1.6199204339762852E-002
 Born           2   1.8312973433650428E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5441905810040137     
 Born           1   1.6199204339880972E-002
 Born           2   1.8312973426765087E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5443067941888748     
 Born           1   1.7712127407895999E-002
 Born           2   2.0792438635924159E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.994398754916869     
 Born           1   1.2280259472893020E-002
 Born           2   9.9968012396655126E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1496688824388617     
 Born           1   1.7861761177482005E-002
 Born           2   2.1056953735514165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5138085856707688     
 Born           1   1.6337279949684477E-002
 Born           2   1.8546330338867305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5137980627083305     
 Born           1   1.6337279949585840E-002
 Born           2   1.8546330346695360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0269778648277628     
 Born           1   1.6337279949683058E-002
 Born           2   1.8546330338504806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5139129432470915     
 Born           1   1.7861761177491654E-002
 Born           2   2.1056953726176443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0267586430239843     
 Born           1   1.6337279949583863E-002
 Born           2   1.8546330361826279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0269778648253762     
 Born           1   1.6337279949570988E-002
 Born           2   1.8546330363957848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0267586066225363     
 Born           1   1.7861761177487053E-002
 Born           2   2.1056953732302477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5138085856709935     
 Born           1   1.6337279949680587E-002
 Born           2   1.8546330339454048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0269778648289343     
 Born           1   1.6337279949594514E-002
 Born           2   1.8546330340002133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5137980627076293     
 Born           1   1.6337279949659486E-002
 Born           2   1.8546330378389253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5139129432475422     
 Born           1   1.7861761177488254E-002
 Born           2   2.1056953732608140E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6779239038035     
 Born           1   1.2280259472893020E-002
 Born           2   9.9968012396655126E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5355724120783441     
 Born           1   1.7861761177482005E-002
 Born           2   2.1056953735514165E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5138085856707688     
 Born           1   1.6337279949684477E-002
 Born           2   1.8546330338867305E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5137980627083305     
 Born           1   1.6337279949585840E-002
 Born           2   1.8546330346695360E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0269778648277628     
 Born           1   1.6337279949683058E-002
 Born           2   1.8546330338504806E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5139129432470915     
 Born           1   1.7861761177491654E-002
 Born           2   2.1056953726176443E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0267586430239843     
 Born           1   1.6337279949583863E-002
 Born           2   1.8546330361826279E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0269778648253762     
 Born           1   1.6337279949570988E-002
 Born           2   1.8546330363957848E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0267586066225363     
 Born           1   1.7861761177487053E-002
 Born           2   2.1056953732302477E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5138085856709935     
 Born           1   1.6337279949680587E-002
 Born           2   1.8546330339454048E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0269778648289343     
 Born           1   1.6337279949594514E-002
 Born           2   1.8546330340002133E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5137980627076293     
 Born           1   1.6337279949659486E-002
 Born           2   1.8546330378389253E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5139129432475422     
 Born           1   1.7861761177488254E-002
 Born           2   2.1056953732608140E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.205579735659612     
 Born           1   1.2421232872023994E-002
 Born           2   1.0159321960602683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2292671599569074     
 Born           1   1.8050183136640634E-002
 Born           2   2.1385988372746049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4790096687638687     
 Born           1   1.6511089897073852E-002
 Born           2   1.8836601357923978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4789992428920482     
 Born           1   1.6511089896972544E-002
 Born           2   1.8836601381979392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9573865268703239     
 Born           1   1.6511089897072128E-002
 Born           2   1.8836601375382771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4791125984520432     
 Born           1   1.8050183136650584E-002
 Born           2   2.1385988385368609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9571702565353908     
 Born           1   1.6511089896949247E-002
 Born           2   1.8836601380343090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9573865268679622     
 Born           1   1.6511089896972714E-002
 Born           2   1.8836601363038001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9571702214705438     
 Born           1   1.8050183136638833E-002
 Born           2   2.1385988387330080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4790096687640837     
 Born           1   1.6511089897060679E-002
 Born           2   1.8836601382766143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9573865268714830     
 Born           1   1.6511089896975577E-002
 Born           2   1.8836601364162755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4789992428913519     
 Born           1   1.6511089897063815E-002
 Born           2   1.8836601368563075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4791125984524935     
 Born           1   1.8050183136645456E-002
 Born           2   2.1385988370657927E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9228997979308     
 Born           1   1.2421232872023994E-002
 Born           2   1.0159321960602683E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6121947892707755     
 Born           1   1.8050183136640634E-002
 Born           2   2.1385988372746049E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4790096687638687     
 Born           1   1.6511089897073852E-002
 Born           2   1.8836601357923978E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4789992428920482     
 Born           1   1.6511089896972544E-002
 Born           2   1.8836601381979392E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9573865268703239     
 Born           1   1.6511089897072128E-002
 Born           2   1.8836601375382771E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4791125984520432     
 Born           1   1.8050183136650584E-002
 Born           2   2.1385988385368609E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9571702565353908     
 Born           1   1.6511089896949247E-002
 Born           2   1.8836601380343090E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9573865268679622     
 Born           1   1.6511089896972714E-002
 Born           2   1.8836601363038001E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9571702214705438     
 Born           1   1.8050183136638833E-002
 Born           2   2.1385988387330080E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4790096687640837     
 Born           1   1.6511089897060679E-002
 Born           2   1.8836601382766143E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9573865268714830     
 Born           1   1.6511089896975577E-002
 Born           2   1.8836601364162755E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4789992428913519     
 Born           1   1.6511089897063815E-002
 Born           2   1.8836601368563075E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4791125984524935     
 Born           1   1.8050183136645456E-002
 Born           2   2.1385988370657927E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.108956056524381     
 Born           1   1.2594886985608927E-002
 Born           2   1.0357503978856521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3267884169448676     
 Born           1   1.8282954034648184E-002
 Born           2   2.1787337044848021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4404361050478847     
 Born           1   1.6725736238009447E-002
 Born           2   1.9190660083407520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4404257875463400     
 Born           1   1.6725736237902286E-002
 Born           2   1.9190660089452561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8802465927560048     
 Born           1   1.6725736238003466E-002
 Born           2   1.9190660081161145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4405374538429330     
 Born           1   1.8282954034630500E-002
 Born           2   2.1787337047033637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8800335910385551     
 Born           1   1.6725736237917344E-002
 Born           2   1.9190660071823210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8802465927536742     
 Born           1   1.6725736237901495E-002
 Born           2   1.9190660083355130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8800335574462164     
 Born           1   1.8282954034645981E-002
 Born           2   2.1787337046002029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4404361050481018     
 Born           1   1.6725736238011869E-002
 Born           2   1.9190660074562758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8802465927571577     
 Born           1   1.6725736237921646E-002
 Born           2   1.9190660076522362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4404257875456348     
 Born           1   1.6725736238001131E-002
 Born           2   1.9190660066139791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4405374538433766     
 Born           1   1.8282954034659623E-002
 Born           2   2.1787337027545117E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0967609852050     
 Born           1   1.2594886985608927E-002
 Born           2   1.0357503978856521E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7062093500483595     
 Born           1   1.8282954034648184E-002
 Born           2   2.1787337044848021E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4404361050478847     
 Born           1   1.6725736238009447E-002
 Born           2   1.9190660083407520E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4404257875463400     
 Born           1   1.6725736237902286E-002
 Born           2   1.9190660089452561E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8802465927560048     
 Born           1   1.6725736238003466E-002
 Born           2   1.9190660081161145E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4405374538429330     
 Born           1   1.8282954034630500E-002
 Born           2   2.1787337047033637E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8800335910385551     
 Born           1   1.6725736237917344E-002
 Born           2   1.9190660071823210E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8802465927536742     
 Born           1   1.6725736237901495E-002
 Born           2   1.9190660083355130E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8800335574462164     
 Born           1   1.8282954034645981E-002
 Born           2   2.1787337046002029E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4404361050481018     
 Born           1   1.6725736238011869E-002
 Born           2   1.9190660074562758E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8802465927571577     
 Born           1   1.6725736237921646E-002
 Born           2   1.9190660076522362E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4404257875456348     
 Born           1   1.6725736238001131E-002
 Born           2   1.9190660066139791E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4405374538433766     
 Born           1   1.8282954034659623E-002
 Born           2   2.1787337027545117E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.702464778776303     
 Born           1   1.2805931849170150E-002
 Born           2   1.0595942297331234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4445060800963141     
 Born           1   1.8566645448636006E-002
 Born           2   2.2270335780422935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3987434734779556     
 Born           1   1.6987250137873649E-002
 Born           2   1.9616739965706856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3987332740697314     
 Born           1   1.6987250137756971E-002
 Born           2   1.9616739961712550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7968690962506457     
 Born           1   1.6987250137880966E-002
 Born           2   1.9616739933426342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3988431158747434     
 Born           1   1.8566645448590473E-002
 Born           2   2.2270335800982888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7966596237725634     
 Born           1   1.6987250137767754E-002
 Born           2   1.9616739952444214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7968690962483427     
 Born           1   1.6987250137759924E-002
 Born           2   1.9616739960867800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7966595917607471     
 Born           1   1.8566645448626448E-002
 Born           2   2.2270335802716856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3987434734781652     
 Born           1   1.6987250137860680E-002
 Born           2   1.9616739938793769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7968690962517799     
 Born           1   1.6987250137770072E-002
 Born           2   1.9616739953875303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3987332740690244     
 Born           1   1.6987250137865704E-002
 Born           2   1.9616739938099284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3988431158751808     
 Born           1   1.8566645448628377E-002
 Born           2   2.2270335806099851E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.5126819494826     
 Born           1   1.2805931849170150E-002
 Born           2   1.0595942297331234E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8198195104142680     
 Born           1   1.8566645448636006E-002
 Born           2   2.2270335780422935E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3987434734779556     
 Born           1   1.6987250137873649E-002
 Born           2   1.9616739965706856E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3987332740697314     
 Born           1   1.6987250137756971E-002
 Born           2   1.9616739961712550E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7968690962506457     
 Born           1   1.6987250137880966E-002
 Born           2   1.9616739933426342E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3988431158747434     
 Born           1   1.8566645448590473E-002
 Born           2   2.2270335800982888E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7966596237725634     
 Born           1   1.6987250137767754E-002
 Born           2   1.9616739952444214E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7968690962483427     
 Born           1   1.6987250137759924E-002
 Born           2   1.9616739960867800E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7966595917607471     
 Born           1   1.8566645448626448E-002
 Born           2   2.2270335802716856E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3987434734781652     
 Born           1   1.6987250137860680E-002
 Born           2   1.9616739938793769E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7968690962517799     
 Born           1   1.6987250137770072E-002
 Born           2   1.9616739953875303E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3987332740690244     
 Born           1   1.6987250137865704E-002
 Born           2   1.9616739938099284E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3988431158751808     
 Born           1   1.8566645448628377E-002
 Born           2   2.2270335806099851E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.011129769640736     
 Born           1   1.3059815273420199E-002
 Born           2   1.0880026178642659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5848009846170727     
 Born           1   1.8908837084169565E-002
 Born           2   2.2845922462530409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3545678402734120     
 Born           1   1.7302590228474826E-002
 Born           2   2.0124487344364614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3545577672872757     
 Born           1   1.7302590228348638E-002
 Born           2   2.0124487340708684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7085260521471941     
 Born           1   1.7302590228476397E-002
 Born           2   2.0124487347693463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3546656774630801     
 Born           1   1.8908837084182877E-002
 Born           2   2.2845922442218305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7083203147730703     
 Born           1   1.7302590228345547E-002
 Born           2   2.0124487343086926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7085260521449150     
 Born           1   1.7302590228352017E-002
 Born           2   2.0124487342783817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7083202844222036     
 Born           1   1.8908837084173045E-002
 Born           2   2.2845922451287944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3545678402736185     
 Born           1   1.7302590228489203E-002
 Born           2   2.0124487338984955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7085260521483132     
 Born           1   1.7302590228388180E-002
 Born           2   2.0124487333580854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3545577672865643     
 Born           1   1.7302590228490823E-002
 Born           2   2.0124487346844692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3546656774635082     
 Born           1   1.8908837084187207E-002
 Born           2   2.2845922439735401E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4949541088736     
 Born           1   1.3059815273420199E-002
 Born           2   1.0880026178642659E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9552845450468599     
 Born           1   1.8908837084169565E-002
 Born           2   2.2845922462530409E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3545678402734120     
 Born           1   1.7302590228474826E-002
 Born           2   2.0124487344364614E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3545577672872757     
 Born           1   1.7302590228348638E-002
 Born           2   2.0124487340708684E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7085260521471941     
 Born           1   1.7302590228476397E-002
 Born           2   2.0124487347693463E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3546656774630801     
 Born           1   1.8908837084182877E-002
 Born           2   2.2845922442218305E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7083203147730703     
 Born           1   1.7302590228345547E-002
 Born           2   2.0124487343086926E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7085260521449150     
 Born           1   1.7302590228352017E-002
 Born           2   2.0124487342783817E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7083202844222036     
 Born           1   1.8908837084173045E-002
 Born           2   2.2845922451287944E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3545678402736185     
 Born           1   1.7302590228489203E-002
 Born           2   2.0124487338984955E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7085260521483132     
 Born           1   1.7302590228388180E-002
 Born           2   2.0124487333580854E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3545577672865643     
 Born           1   1.7302590228490823E-002
 Born           2   2.0124487346844692E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3546656774635082     
 Born           1   1.8908837084187207E-002
 Born           2   2.2845922439735401E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.093701051895525     
 Born           1   1.3362672112320756E-002
 Born           2   1.1215926447831291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498133893532870     
 Born           1   1.9318041088385134E-002
 Born           2   2.3526608832222303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3084652738120490     
 Born           1   1.7679574183078722E-002
 Born           2   2.0724937607990654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3084553346597527     
 Born           1   1.7679574182988392E-002
 Born           2   2.0724937573125653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6163295010480034     
 Born           1   1.7679574183090716E-002
 Born           2   2.0724937599270626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3085612304305569     
 Born           1   1.9318041088370933E-002
 Born           2   2.3526608848779530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6161276568642799     
 Born           1   1.7679574182971589E-002
 Born           2   2.0724937583306505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6163295010457590     
 Born           1   1.7679574182971551E-002
 Born           2   2.0724937579323292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6161276282288926     
 Born           1   1.9318041088369611E-002
 Born           2   2.3526608849068087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3084652738122520     
 Born           1   1.7679574183083899E-002
 Born           2   2.0724937591185531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6163295010491012     
 Born           1   1.7679574182976571E-002
 Born           2   2.0724937587744453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3084553346590382     
 Born           1   1.7679574183089065E-002
 Born           2   2.0724937586561351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3085612304309739     
 Born           1   1.9318041088404733E-002
 Born           2   2.3526608826993311E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.36516738071782     
 Born           1   1.3362672112320756E-002
 Born           2   1.1215926447831291E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1145442857613057     
 Born           1   1.9318041088385134E-002
 Born           2   2.3526608832222303E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3084652738120490     
 Born           1   1.7679574183078722E-002
 Born           2   2.0724937607990654E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3084553346597527     
 Born           1   1.7679574182988392E-002
 Born           2   2.0724937573125653E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6163295010480034     
 Born           1   1.7679574183090716E-002
 Born           2   2.0724937599270626E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3085612304305569     
 Born           1   1.9318041088370933E-002
 Born           2   2.3526608848779530E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6161276568642799     
 Born           1   1.7679574182971589E-002
 Born           2   2.0724937583306505E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6163295010457590     
 Born           1   1.7679574182971551E-002
 Born           2   2.0724937579323292E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6161276282288926     
 Born           1   1.9318041088369611E-002
 Born           2   2.3526608849068087E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3084652738122520     
 Born           1   1.7679574183083899E-002
 Born           2   2.0724937591185531E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6163295010491012     
 Born           1   1.7679574182976571E-002
 Born           2   2.0724937587744453E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3084553346590382     
 Born           1   1.7679574183089065E-002
 Born           2   2.0724937586561351E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3085612304309739     
 Born           1   1.9318041088404733E-002
 Born           2   2.3526608826993311E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.050295516031614     
 Born           1   1.3721168114849986E-002
 Born           2   1.1610489628489756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9407462870696230     
 Born           1   1.9803483645038387E-002
 Born           2   2.4326270839021932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2791487108457869     
 Born           1   1.8126679550793622E-002
 Born           2   2.1430330064101565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2608162408401107     
 Born           1   1.8126679550686062E-002
 Born           2   2.1430330079380342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5648258012662870     
 Born           1   1.8126679550827446E-002
 Born           2   2.1430330052672635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2856771402772638     
 Born           1   1.9803483645029638E-002
 Born           2   2.4326270847356205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5208620935301012     
 Born           1   1.8126679550685750E-002
 Born           2   2.1430330065273554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5648258012632299     
 Born           1   1.8126679550699423E-002
 Born           2   2.1430330071974893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5208620666417758     
 Born           1   1.9803483645035216E-002
 Born           2   2.4326270861123712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2791487108463588     
 Born           1   1.8126679550812146E-002
 Born           2   2.1430330060351503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5648258012697402     
 Born           1   1.8126679550682881E-002
 Born           2   2.1430330068755513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2608162408393957     
 Born           1   1.8126679550811074E-002
 Born           2   2.1430330080200721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2856771402776874     
 Born           1   1.9803483645034186E-002
 Born           2   2.4326270855202254E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.42401577798148     
 Born           1   1.3721168114849986E-002
 Born           2   1.1610489628489756E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2984844941895615     
 Born           1   1.9803483645038387E-002
 Born           2   2.4326270839021932E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2791487108457869     
 Born           1   1.8126679550793622E-002
 Born           2   2.1430330064101565E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2608162408401107     
 Born           1   1.8126679550686062E-002
 Born           2   2.1430330079380342E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5648258012662870     
 Born           1   1.8126679550827446E-002
 Born           2   2.1430330052672635E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2856771402772638     
 Born           1   1.9803483645029638E-002
 Born           2   2.4326270847356205E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5208620935301012     
 Born           1   1.8126679550685750E-002
 Born           2   2.1430330065273554E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5648258012632299     
 Born           1   1.8126679550699423E-002
 Born           2   2.1430330071974893E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5208620666417758     
 Born           1   1.9803483645035216E-002
 Born           2   2.4326270861123712E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2791487108463588     
 Born           1   1.8126679550812146E-002
 Born           2   2.1430330060351503E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5648258012697402     
 Born           1   1.8126679550682881E-002
 Born           2   2.1430330068755513E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2608162408393957     
 Born           1   1.8126679550811074E-002
 Born           2   2.1430330080200721E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2856771402776874     
 Born           1   1.9803483645034186E-002
 Born           2   2.4326270855202254E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.025711955135186     
 Born           1   1.4142150425540153E-002
 Born           2   1.2070956513322557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1565787789133379     
 Born           1   2.0374626717656268E-002
 Born           2   2.5259591944005104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2970734273267759     
 Born           1   1.8652606372946211E-002
 Born           2   2.2253618172847077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2201941604293038     
 Born           1   1.8652606372810566E-002
 Born           2   2.2253618162823059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6008343286271716     
 Born           1   1.8652606372920332E-002
 Born           2   2.2253618162636471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3037609595720134     
 Born           1   2.0374626717637116E-002
 Born           2   2.5259591963356351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4227333663444073     
 Born           1   1.8652606372810701E-002
 Born           2   2.2253618161644280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6008343286240372     
 Born           1   1.8652606372800241E-002
 Born           2   2.2253618171375944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4227333412162464     
 Born           1   2.0374626717645925E-002
 Born           2   2.5259591954230167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2970734273273568     
 Born           1   1.8652606372910430E-002
 Born           2   2.2253618157721030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6008343286307172     
 Born           1   1.8652606372811478E-002
 Born           2   2.2253618154458127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2201941604310056     
 Born           1   1.8652606372939723E-002
 Born           2   2.2253618162012730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3037609595724415     
 Born           1   2.0374626717642383E-002
 Born           2   2.5259591958665178E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.92620647863259     
 Born           1   1.4142150425540153E-002
 Born           2   1.2070956513322557E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5056026501397142     
 Born           1   2.0374626717656268E-002
 Born           2   2.5259591944005104E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2970734273267759     
 Born           1   1.8652606372946211E-002
 Born           2   2.2253618172847077E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2201941604293038     
 Born           1   1.8652606372810566E-002
 Born           2   2.2253618162823059E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6008343286271716     
 Born           1   1.8652606372920332E-002
 Born           2   2.2253618162636471E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3037609595720134     
 Born           1   2.0374626717637116E-002
 Born           2   2.5259591963356351E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4227333663444073     
 Born           1   1.8652606372810701E-002
 Born           2   2.2253618161644280E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6008343286240372     
 Born           1   1.8652606372800241E-002
 Born           2   2.2253618171375944E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4227333412162464     
 Born           1   2.0374626717645925E-002
 Born           2   2.5259591954230167E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2970734273273568     
 Born           1   1.8652606372910430E-002
 Born           2   2.2253618157721030E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6008343286307172     
 Born           1   1.8652606372811478E-002
 Born           2   2.2253618154458127E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2201941604310056     
 Born           1   1.8652606372939723E-002
 Born           2   2.2253618162012730E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3037609595724415     
 Born           1   2.0374626717642383E-002
 Born           2   2.5259591958665178E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.195521655393307     
 Born           1   1.4631962993414380E-002
 Born           2   1.2604367173781769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3919146343759614     
 Born           1   2.1040242055878774E-002
 Born           2   2.6340893238591385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3199637365635408     
 Born           1   1.9265429124078630E-002
 Born           2   2.3207438442188341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2430816196159635     
 Born           1   1.9265429123954913E-002
 Born           2   2.3207438404762776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6468007706081940     
 Born           1   1.9265429124072121E-002
 Born           2   2.3207438427550690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3268371029813077     
 Born           1   2.1040242055895993E-002
 Born           2   2.6340893224718076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3210757334101890     
 Born           1   1.9265429123970786E-002
 Born           2   2.3207438423514798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6468007706049725     
 Born           1   1.9265429123968451E-002
 Born           2   2.3207438408220693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3210757100424901     
 Born           1   2.1040242055870514E-002
 Born           2   2.6340893234874662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3199637365641266     
 Born           1   1.9265429124081801E-002
 Born           2   2.3207438435918447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6468007706118426     
 Born           1   1.9265429123963267E-002
 Born           2   2.3207438415050462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2430816196177208     
 Born           1   1.9265429124095217E-002
 Born           2   2.3207438416797796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3268371029817407     
 Born           1   2.1040242055896750E-002
 Born           2   2.6340893216556676E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.04507462624497     
 Born           1   1.4631962993414380E-002
 Born           2   1.2604367173781769E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7298108451550434     
 Born           1   2.1040242055878774E-002
 Born           2   2.6340893238591385E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3199637365635408     
 Born           1   1.9265429124078630E-002
 Born           2   2.3207438442188341E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2430816196159635     
 Born           1   1.9265429123954913E-002
 Born           2   2.3207438404762776E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6468007706081940     
 Born           1   1.9265429124072121E-002
 Born           2   2.3207438427550690E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3268371029813077     
 Born           1   2.1040242055895993E-002
 Born           2   2.6340893224718076E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3210757334101890     
 Born           1   1.9265429123970786E-002
 Born           2   2.3207438423514798E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6468007706049725     
 Born           1   1.9265429123968451E-002
 Born           2   2.3207438408220693E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3210757100424901     
 Born           1   2.1040242055870514E-002
 Born           2   2.6340893234874662E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3199637365641266     
 Born           1   1.9265429124081801E-002
 Born           2   2.3207438435918447E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6468007706118426     
 Born           1   1.9265429123963267E-002
 Born           2   2.3207438415050462E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2430816196177208     
 Born           1   1.9265429124095217E-002
 Born           2   2.3207438416797796E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3268371029817407     
 Born           1   2.1040242055896750E-002
 Born           2   2.6340893216556676E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.714852685156774     
 Born           1   1.5195213800282693E-002
 Born           2   1.3216442919910997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6339295495341872     
 Born           1   2.1806756188166989E-002
 Born           2   2.7581940603103949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3479517018764025     
 Born           1   1.9971079679976786E-002
 Born           2   2.4302178230833577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2709440018061877     
 Born           1   1.9971079679847365E-002
 Born           2   2.4302178213313663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7029906830406629     
 Born           1   1.9971079679980096E-002
 Born           2   2.4302178214071513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3550390636456333     
 Born           1   2.1806756188163266E-002
 Born           2   2.7581940592198803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2601543600127147     
 Born           1   1.9971079679850932E-002
 Born           2   2.4302178218367207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7029906830373394     
 Born           1   1.9971079679835711E-002
 Born           2   2.4302178234445312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2601552168851651     
 Born           1   2.1806756188157396E-002
 Born           2   2.7581940603507140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3479517018769971     
 Born           1   1.9971079679980911E-002
 Born           2   2.4302178209744283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7029906830444341     
 Born           1   1.9971079679857957E-002
 Born           2   2.4302178217822219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2709440018080032     
 Born           1   1.9971079680012670E-002
 Born           2   2.4302178214322930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3550390636460770     
 Born           1   2.1806756188139854E-002
 Born           2   2.7581940615445998E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.82282990825036     
 Born           1   1.5195213800282693E-002
 Born           2   1.3216442919910997E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9573765918791697     
 Born           1   2.1806756188166989E-002
 Born           2   2.7581940603103949E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3479517018764025     
 Born           1   1.9971079679976786E-002
 Born           2   2.4302178230833577E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2709440018061877     
 Born           1   1.9971079679847365E-002
 Born           2   2.4302178213313663E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7029906830406629     
 Born           1   1.9971079679980096E-002
 Born           2   2.4302178214071513E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3550390636456333     
 Born           1   2.1806756188163266E-002
 Born           2   2.7581940592198803E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2601543600127147     
 Born           1   1.9971079679850932E-002
 Born           2   2.4302178218367207E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7029906830373394     
 Born           1   1.9971079679835711E-002
 Born           2   2.4302178234445312E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2601552168851651     
 Born           1   2.1806756188157396E-002
 Born           2   2.7581940603507140E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3479517018769971     
 Born           1   1.9971079679980911E-002
 Born           2   2.4302178209744283E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7029906830444341     
 Born           1   1.9971079679857957E-002
 Born           2   2.4302178217822219E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2709440018080032     
 Born           1   1.9971079680012670E-002
 Born           2   2.4302178214322930E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3550390636460770     
 Born           1   2.1806756188139854E-002
 Born           2   2.7581940615445998E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.619764187883970     
 Born           1   1.5832710737905251E-002
 Born           2   1.3909657336622829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8593569736935409     
 Born           1   2.2675493571753014E-002
 Born           2   2.8988167494324279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3806234815840215     
 Born           1   2.0770818692285437E-002
 Born           2   2.5542646775636602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033803304483538     
 Born           1   2.0770818692158747E-002
 Born           2   2.5542646780030826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7685760710814025     
 Born           1   2.0770818692296990E-002
 Born           2   2.5542646767095251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3879526891823222     
 Born           1   2.2675493571787522E-002
 Born           2   2.8988167476474523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3234605218737672     
 Born           1   2.0770818692163615E-002
 Born           2   2.5542646751423969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7685760710779626     
 Born           1   2.0770818692144487E-002
 Born           2   2.5542646772563448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3234607096532649     
 Born           1   2.2675493571746492E-002
 Born           2   2.8988167492618165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3806234815846343     
 Born           1   2.0770818692290964E-002
 Born           2   2.5542646771306983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7685760710853193     
 Born           1   2.0770818692143100E-002
 Born           2   2.5542646775118489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033803304502389     
 Born           1   2.0770818692291634E-002
 Born           2   2.5542646780701974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3879526891827729     
 Born           1   2.2675493571768044E-002
 Born           2   2.8988167483089034E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.10233850277461     
 Born           1   1.5832710737905251E-002
 Born           2   1.3909657336622829E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1640215580186268     
 Born           1   2.2675493571753014E-002
 Born           2   2.8988167494324279E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3806234815840215     
 Born           1   2.0770818692285437E-002
 Born           2   2.5542646775636602E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3033803304483538     
 Born           1   2.0770818692158747E-002
 Born           2   2.5542646780030826E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7685760710814025     
 Born           1   2.0770818692296990E-002
 Born           2   2.5542646767095251E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3879526891823222     
 Born           1   2.2675493571787522E-002
 Born           2   2.8988167476474523E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3234605218737672     
 Born           1   2.0770818692163615E-002
 Born           2   2.5542646751423969E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7685760710779626     
 Born           1   2.0770818692144487E-002
 Born           2   2.5542646772563448E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3234607096532649     
 Born           1   2.2675493571746492E-002
 Born           2   2.8988167492618165E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3806234815846343     
 Born           1   2.0770818692290964E-002
 Born           2   2.5542646771306983E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7685760710853193     
 Born           1   2.0770818692143100E-002
 Born           2   2.5542646775118489E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3033803304502389     
 Born           1   2.0770818692291634E-002
 Born           2   2.5542646780701974E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3879526891827729     
 Born           1   2.2675493571768044E-002
 Born           2   2.8988167483089034E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.872901756145051     
 Born           1   1.6538281689886577E-002
 Born           2   1.4680184534056381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3514557467711601     
 Born           1   2.3638442234825884E-002
 Born           2   3.0552699677933086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4166891689699312     
 Born           1   2.1657349524391051E-002
 Born           2   2.6922808662837763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3391403286078543     
 Born           1   2.1657349524236185E-002
 Born           2   2.6922808671900816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8409737635208350     
 Born           1   2.1657349524390138E-002
 Born           2   2.6922808662933813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4242847160188625     
 Born           1   2.3638442234826675E-002
 Born           2   3.0552699666672975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3932660326995983     
 Born           1   2.1657349524208756E-002
 Born           2   2.6922808683111561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8409737635172734     
 Born           1   2.1657349524248699E-002
 Born           2   2.6922808648185140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3932654777725979     
 Born           1   2.3638442234828114E-002
 Born           2   3.0552699662735153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4166891689705539     
 Born           1   2.1657349524394118E-002
 Born           2   2.6922808665589963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8409737635249055     
 Born           1   2.1657349524241826E-002
 Born           2   2.6922808661318664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3391403286098140     
 Born           1   2.1657349524383186E-002
 Born           2   2.6922808664858699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4242847160193222     
 Born           1   2.3638442234818119E-002
 Born           2   3.0552699667244390E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.44035675715099     
 Born           1   1.6538281689886577E-002
 Born           2   1.4680184534056381E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3514557467711601     
 Born           1   2.3638442234825884E-002
 Born           2   3.0552699677933086E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4166891689699312     
 Born           1   2.1657349524391051E-002
 Born           2   2.6922808662837763E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3391403286078543     
 Born           1   2.1657349524236185E-002
 Born           2   2.6922808671900816E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8409737635208350     
 Born           1   2.1657349524390138E-002
 Born           2   2.6922808662933813E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4242847160188625     
 Born           1   2.3638442234826675E-002
 Born           2   3.0552699666672975E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3932660326995983     
 Born           1   2.1657349524208756E-002
 Born           2   2.6922808683111561E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8409737635172734     
 Born           1   2.1657349524248699E-002
 Born           2   2.6922808648185140E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3932654777725979     
 Born           1   2.3638442234828114E-002
 Born           2   3.0552699662735153E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4166891689705539     
 Born           1   2.1657349524394118E-002
 Born           2   2.6922808665589963E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8409737635249055     
 Born           1   2.1657349524241826E-002
 Born           2   2.6922808661318664E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3391403286098140     
 Born           1   2.1657349524383186E-002
 Born           2   2.6922808664858699E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4242847160193222     
 Born           1   2.3638442234818119E-002
 Born           2   3.0552699667244390E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.152414013500540     
 Born           1   1.7294427749359836E-002
 Born           2   1.5513595380196166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9716731101882816     
 Born           1   2.4672464170882383E-002
 Born           2   3.2247908655791382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4535786156807036     
 Born           1   2.2609501228710877E-002
 Born           2   2.8418337598374974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3757312056287354     
 Born           1   2.2609501228561400E-002
 Born           2   2.8418337601820714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9150353253134140     
 Born           1   2.2609501228717969E-002
 Born           2   2.8418337590502432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4614568584678915     
 Born           1   2.4672464170889592E-002
 Born           2   3.2247908659465824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4648903819523627     
 Born           1   2.2609501228544868E-002
 Born           2   2.8418337608132749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9150353253097219     
 Born           1   2.2609501228535604E-002
 Born           2   2.8418337601578273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4648890093974600     
 Born           1   2.4672464170875437E-002
 Born           2   3.2247908676886148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4535786156813399     
 Born           1   2.2609501228708858E-002
 Born           2   2.8418337598147020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9150353253176506     
 Born           1   2.2609501228532621E-002
 Born           2   2.8418337601269258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3757312056307738     
 Born           1   2.2609501228693117E-002
 Born           2   2.8418337597306303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4614568584683636     
 Born           1   2.4672464170875954E-002
 Born           2   3.2247908676787160E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   908.01807047416446     
 Born           1   1.7294427749359836E-002
 Born           2   1.5513595380196166E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9716731101882816     
 Born           1   2.4672464170882383E-002
 Born           2   3.2247908655791382E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4535786156807036     
 Born           1   2.2609501228710877E-002
 Born           2   2.8418337598374974E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3757312056287354     
 Born           1   2.2609501228561400E-002
 Born           2   2.8418337601820714E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9150353253134140     
 Born           1   2.2609501228717969E-002
 Born           2   2.8418337590502432E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4614568584678915     
 Born           1   2.4672464170889592E-002
 Born           2   3.2247908659465824E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4648903819523627     
 Born           1   2.2609501228544868E-002
 Born           2   2.8418337608132749E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9150353253097219     
 Born           1   2.2609501228535604E-002
 Born           2   2.8418337601578273E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4648890093974600     
 Born           1   2.4672464170875437E-002
 Born           2   3.2247908676886148E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4535786156813399     
 Born           1   2.2609501228708858E-002
 Born           2   2.8418337598147020E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9150353253176506     
 Born           1   2.2609501228532621E-002
 Born           2   2.8418337601269258E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3757312056307738     
 Born           1   2.2609501228693117E-002
 Born           2   2.8418337597306303E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4614568584683636     
 Born           1   2.4672464170875954E-002
 Born           2   3.2247908676787160E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.053734529618140     
 Born           1   1.8067518955840585E-002
 Born           2   1.6379850700557507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6403375099776900     
 Born           1   2.5732845279972865E-002
 Born           2   3.4015492911665760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4870752287336226     
 Born           1   2.3586298259583808E-002
 Born           2   2.9977869741147932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4090603736942753     
 Born           1   2.3586298259404573E-002
 Born           2   2.9977869747468539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9823128085549451     
 Born           1   2.3586298259574933E-002
 Born           2   2.9977869739431596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4952377625553637     
 Born           1   2.5732845279971502E-002
 Born           2   3.4015492903882273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5306223688546829     
 Born           1   2.3586298259419790E-002
 Born           2   2.9977869728528920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9823128085511286     
 Born           1   2.3586298259403841E-002
 Born           2   2.9977869748677865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5306201094208065     
 Born           1   2.5732845279961811E-002
 Born           2   3.4015492899414709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4870752287342728     
 Born           1   2.3586298259578125E-002
 Born           2   2.9977869735976067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9823128085593549     
 Born           1   2.3586298259422961E-002
 Born           2   2.9977869732655278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4090603736963954     
 Born           1   2.3586298259570843E-002
 Born           2   2.9977869742939867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4952377625558468     
 Born           1   2.5732845279964535E-002
 Born           2   3.4015492899520555E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.59763810386266     
 Born           1   1.8067518955840585E-002
 Born           2   1.6379850700557507E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.6403375099776900     
 Born           1   2.5732845279972865E-002
 Born           2   3.4015492911665760E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4870752287336226     
 Born           1   2.3586298259583808E-002
 Born           2   2.9977869741147932E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4090603736942753     
 Born           1   2.3586298259404573E-002
 Born           2   2.9977869747468539E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9823128085549451     
 Born           1   2.3586298259574933E-002
 Born           2   2.9977869739431596E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4952377625553637     
 Born           1   2.5732845279971502E-002
 Born           2   3.4015492903882273E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5306223688546829     
 Born           1   2.3586298259419790E-002
 Born           2   2.9977869728528920E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9823128085511286     
 Born           1   2.3586298259403841E-002
 Born           2   2.9977869748677865E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5306201094208065     
 Born           1   2.5732845279961811E-002
 Born           2   3.4015492899414709E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4870752287342728     
 Born           1   2.3586298259578125E-002
 Born           2   2.9977869735976067E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9823128085593549     
 Born           1   2.3586298259422961E-002
 Born           2   2.9977869732655278E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4090603736963954     
 Born           1   2.3586298259570843E-002
 Born           2   2.9977869742939867E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4952377625558468     
 Born           1   2.5732845279964535E-002
 Born           2   3.4015492899520555E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.089284252659830     
 Born           1   1.8804785502261438E-002
 Born           2   1.7229614881880208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3153731779285991     
 Born           1   2.6749064852802370E-002
 Born           2   3.5758876870476050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5112549514060487     
 Born           1   2.4523056414284278E-002
 Born           2   3.1516294249463738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4333733027506401     
 Born           1   2.4523056414110525E-002
 Born           2   3.1516294241476624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0309356942166996     
 Born           1   2.4523056414281198E-002
 Born           2   3.1516294245404593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5196809666100437     
 Born           1   2.6749064852802637E-002
 Born           2   3.5758876867332968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5795884100428959     
 Born           1   2.4523056414102323E-002
 Born           2   3.1516294256667292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0309356942127597     
 Born           1   2.4523056414116496E-002
 Born           2   3.1516294235597307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5795852115483511     
 Born           1   2.6749064852801194E-002
 Born           2   3.5758876883454952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5112549514067117     
 Born           1   2.4523056414280431E-002
 Born           2   3.1516294243676721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0309356942212631     
 Born           1   2.4523056414095409E-002
 Born           2   3.1516294241042692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4333733027528304     
 Born           1   2.4523056414286204E-002
 Born           2   3.1516294239582827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5196809666105371     
 Born           1   2.6749064852805021E-002
 Born           2   3.5758876875656862E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.61258393419553     
 Born           1   1.8804785502261438E-002
 Born           2   1.7229614881880208E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.3153731779285991     
 Born           1   2.6749064852802370E-002
 Born           2   3.5758876870476050E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5112549514060487     
 Born           1   2.4523056414284278E-002
 Born           2   3.1516294249463738E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4333733027506401     
 Born           1   2.4523056414110525E-002
 Born           2   3.1516294241476624E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0309356942166996     
 Born           1   2.4523056414281198E-002
 Born           2   3.1516294245404593E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5196809666100437     
 Born           1   2.6749064852802637E-002
 Born           2   3.5758876867332968E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5795884100428959     
 Born           1   2.4523056414102323E-002
 Born           2   3.1516294256667292E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0309356942127597     
 Born           1   2.4523056414116496E-002
 Born           2   3.1516294235597307E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5795852115483511     
 Born           1   2.6749064852801194E-002
 Born           2   3.5758876883454952E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5112549514067117     
 Born           1   2.4523056414280431E-002
 Born           2   3.1516294243676721E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0309356942212631     
 Born           1   2.4523056414095409E-002
 Born           2   3.1516294241042692E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4333733027528304     
 Born           1   2.4523056414286204E-002
 Born           2   3.1516294239582827E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5196809666105371     
 Born           1   2.6749064852805021E-002
 Born           2   3.5758876875656862E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.515234460380583     
 Born           1   1.9437240860466956E-002
 Born           2   1.7995875012146751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9321301985135335     
 Born           1   2.7628150769142129E-002
 Born           2   3.7345513855545607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5191446619559974     
 Born           1   2.5334430129469322E-002
 Born           2   3.2916767710993309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4418890999565388     
 Born           1   2.5334430129275790E-002
 Born           2   3.2916767731698610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0469291425216580     
 Born           1   2.5334430129469593E-002
 Born           2   3.2916767705321685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5277847525671318     
 Born           1   2.7628150769118540E-002
 Born           2   3.7345513871021184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5989349545385014     
 Born           1   2.5334430129293390E-002
 Born           2   3.2916767706502225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0469291425176372     
 Born           1   2.5334430129285410E-002
 Born           2   3.2916767705537096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5989307970479745     
 Born           1   2.7628150769123713E-002
 Born           2   3.7345513846936764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5191446619566675     
 Born           1   2.5334430129469697E-002
 Born           2   3.2916767712183858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0469291425263565     
 Born           1   2.5334430129309731E-002
 Born           2   3.2916767688292867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4418890999587908     
 Born           1   2.5334430129465228E-002
 Born           2   3.2916767715373127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5277847525676314     
 Born           1   2.7628150769127943E-002
 Born           2   3.7345513858881839E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.49156973055483     
 Born           1   1.9437240860466956E-002
 Born           2   1.7995875012146751E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9321301985135335     
 Born           1   2.7628150769142129E-002
 Born           2   3.7345513855545607E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5191446619559974     
 Born           1   2.5334430129469322E-002
 Born           2   3.2916767710993309E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4418890999565388     
 Born           1   2.5334430129275790E-002
 Born           2   3.2916767731698610E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0469291425216580     
 Born           1   2.5334430129469593E-002
 Born           2   3.2916767705321685E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5277847525671318     
 Born           1   2.7628150769118540E-002
 Born           2   3.7345513871021184E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5989349545385014     
 Born           1   2.5334430129293390E-002
 Born           2   3.2916767706502225E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0469291425176372     
 Born           1   2.5334430129285410E-002
 Born           2   3.2916767705537096E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5989307970479745     
 Born           1   2.7628150769123713E-002
 Born           2   3.7345513846936764E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5191446619566675     
 Born           1   2.5334430129469697E-002
 Born           2   3.2916767712183858E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0469291425263565     
 Born           1   2.5334430129309731E-002
 Born           2   3.2916767688292867E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4418890999587908     
 Born           1   2.5334430129465228E-002
 Born           2   3.2916767715373127E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5277847525676314     
 Born           1   2.7628150769127943E-002
 Born           2   3.7345513858881839E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.327002095565163     
 Born           1   1.9892744166649469E-002
 Born           2   1.8605306504801366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4138627017504781     
 Born           1   2.8271320456625820E-002
 Born           2   3.8627896540069744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5044200160722943     
 Born           1   2.5929652603498863E-002
 Born           2   3.4049217916529879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4284461605080998     
 Born           1   2.5929652603272499E-002
 Born           2   3.4049217940636070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0176152348674838     
 Born           1   2.5929652603485162E-002
 Born           2   3.4049217916602039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131955451079864     
 Born           1   2.8271320456627041E-002
 Born           2   3.8627896539197382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5769227691092809     
 Born           1   2.5929652603282387E-002
 Born           2   3.4049217913106673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0176152348634115     
 Born           1   2.5929652603269574E-002
 Born           2   3.4049217932760040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5769176800502107     
 Born           1   2.8271320456623523E-002
 Born           2   3.8627896545697370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5044200160729684     
 Born           1   2.5929652603485027E-002
 Born           2   3.4049217923132433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0176152348722773     
 Born           1   2.5929652603286651E-002
 Born           2   3.4049217920762983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4284461605103882     
 Born           1   2.5929652603487473E-002
 Born           2   3.4049217915586087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131955451084864     
 Born           1   2.8271320456612764E-002
 Born           2   3.8627896547746323E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.23896098655337     
 Born           1   1.9892744166649469E-002
 Born           2   1.8605306504801366E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4138627017504781     
 Born           1   2.8271320456625820E-002
 Born           2   3.8627896540069744E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5044200160722943     
 Born           1   2.5929652603498863E-002
 Born           2   3.4049217916529879E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4284461605080998     
 Born           1   2.5929652603272499E-002
 Born           2   3.4049217940636070E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0176152348674838     
 Born           1   2.5929652603485162E-002
 Born           2   3.4049217916602039E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5131955451079864     
 Born           1   2.8271320456627041E-002
 Born           2   3.8627896539197382E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5769227691092809     
 Born           1   2.5929652603282387E-002
 Born           2   3.4049217913106673E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0176152348634115     
 Born           1   2.5929652603269574E-002
 Born           2   3.4049217932760040E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5769176800502107     
 Born           1   2.8271320456623523E-002
 Born           2   3.8627896545697370E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5044200160729684     
 Born           1   2.5929652603485027E-002
 Born           2   3.4049217923132433E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0176152348722773     
 Born           1   2.5929652603286651E-002
 Born           2   3.4049217920762983E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4284461605103882     
 Born           1   2.5929652603487473E-002
 Born           2   3.4049217915586087E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5131955451084864     
 Born           1   2.8271320456612764E-002
 Born           2   3.8627896547746323E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.580549390818916     
 Born           1   2.0118467862058495E-002
 Born           2   1.8999500523769023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6960109601632887     
 Born           1   2.8603602213220482E-002
 Born           2   3.9484470982576138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4638538890515758     
 Born           1   2.6239709952507261E-002
 Born           2   3.4806402149586464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3898800951957893     
 Born           1   2.6239709952289633E-002
 Born           2   3.4806402158156669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9365191592408566     
 Born           1   2.6239709952498941E-002
 Born           2   3.4806402155608916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4726656547930763     
 Born           1   2.8603602213216516E-002
 Born           2   3.9484470989186695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5074212418887960     
 Born           1   2.6239709952300343E-002
 Born           2   3.4806402147023423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9365191592367950     
 Born           1   2.6239709952277777E-002
 Born           2   3.4806402162342712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5074153038937030     
 Born           1   2.8603602213212811E-002
 Born           2   3.9484470996969301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4638538890522375     
 Born           1   2.6239709952486093E-002
 Born           2   3.4806402158058027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9365191592456847     
 Born           1   2.6239709952304003E-002
 Born           2   3.4806402139542144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3898800951980848     
 Born           1   2.6239709952497130E-002
 Born           2   3.4806402151566698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4726656547935741     
 Born           1   2.8603602213220215E-002
 Born           2   3.9484471002107139E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.08490800395180     
 Born           1   2.0118467862058495E-002
 Born           2   1.8999500523769023E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6960109601632887     
 Born           1   2.8603602213220482E-002
 Born           2   3.9484470982576138E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4638538890515758     
 Born           1   2.6239709952507261E-002
 Born           2   3.4806402149586464E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3898800951957893     
 Born           1   2.6239709952289633E-002
 Born           2   3.4806402158156669E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9365191592408566     
 Born           1   2.6239709952498941E-002
 Born           2   3.4806402155608916E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4726656547930763     
 Born           1   2.8603602213216516E-002
 Born           2   3.9484470989186695E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5074212418887960     
 Born           1   2.6239709952300343E-002
 Born           2   3.4806402147023423E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9365191592367950     
 Born           1   2.6239709952277777E-002
 Born           2   3.4806402162342712E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5074153038937030     
 Born           1   2.8603602213212811E-002
 Born           2   3.9484470996969301E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4638538890522375     
 Born           1   2.6239709952486093E-002
 Born           2   3.4806402158058027E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9365191592456847     
 Born           1   2.6239709952304003E-002
 Born           2   3.4806402139542144E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3898800951980848     
 Born           1   2.6239709952497130E-002
 Born           2   3.4806402151566698E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4726656547935741     
 Born           1   2.8603602213220215E-002
 Born           2   3.9484471002107139E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.707659504930092     
 Born           1   2.0102786790182885E-002
 Born           2   1.9157216685744891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7539568108936017     
 Born           1   2.8604143223007816E-002
 Born           2   3.9864627106311124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3993095268615581     
 Born           1   2.6245186569170794E-002
 Born           2   3.5143579718989263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3279647709576397     
 Born           1   2.6245186568971096E-002
 Born           2   3.5143579710089705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8073645219048098     
 Born           1   2.6245186569178579E-002
 Born           2   3.5143579713565088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4080554389698481     
 Born           1   2.8604143223003906E-002
 Born           2   3.9864627097462780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3936027418729919     
 Born           1   2.6245186568973334E-002
 Born           2   3.5143579717517377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8073645219007943     
 Born           1   2.6245186568961677E-002
 Born           2   3.5143579715047802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3935960864147869     
 Born           1   2.8604143223002233E-002
 Born           2   3.9864627113879905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3993095268622082     
 Born           1   2.6245186569174937E-002
 Born           2   3.5143579713451490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8073645219096139     
 Born           1   2.6245186568963182E-002
 Born           2   3.5143579714582828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3279647709599200     
 Born           1   2.6245186569181907E-002
 Born           2   3.5143579714259221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4080554389703339     
 Born           1   2.8604143223020691E-002
 Born           2   3.9864627096241400E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.79656646678939     
 Born           1   2.0102786790182885E-002
 Born           2   1.9157216685744891E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7539568108936017     
 Born           1   2.8604143223007816E-002
 Born           2   3.9864627106311124E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3993095268615581     
 Born           1   2.6245186569170794E-002
 Born           2   3.5143579718989263E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3279647709576397     
 Born           1   2.6245186568971096E-002
 Born           2   3.5143579710089705E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8073645219048098     
 Born           1   2.6245186569178579E-002
 Born           2   3.5143579713565088E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4080554389698481     
 Born           1   2.8604143223003906E-002
 Born           2   3.9864627097462780E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3936027418729919     
 Born           1   2.6245186568973334E-002
 Born           2   3.5143579717517377E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8073645219007943     
 Born           1   2.6245186568961677E-002
 Born           2   3.5143579715047802E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3935960864147869     
 Born           1   2.8604143223002233E-002
 Born           2   3.9864627113879905E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3993095268622082     
 Born           1   2.6245186569174937E-002
 Born           2   3.5143579713451490E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8073645219096139     
 Born           1   2.6245186568963182E-002
 Born           2   3.5143579714582828E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3279647709599200     
 Born           1   2.6245186569181907E-002
 Born           2   3.5143579714259221E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4080554389703339     
 Born           1   2.8604143223020691E-002
 Born           2   3.9864627096241400E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.750758814414802     
 Born           1   1.9882394924719316E-002
 Born           2   1.9103695168586371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6866603873793533     
 Born           1   2.8318134812885639E-002
 Born           2   3.9810502561713958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3178506281130842     
 Born           1   2.5987275405397275E-002
 Born           2   3.5097764932207683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2495282710760334     
 Born           1   2.5987275405181830E-002
 Born           2   3.5097764934258160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6442964070762374     
 Born           1   2.5987275405394146E-002
 Born           2   3.5097764939776898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3264462800600745     
 Born           1   2.8318134812877521E-002
 Born           2   3.9810502576653850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2482062423172264     
 Born           1   2.5987275405186274E-002
 Born           2   3.5097764938844261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6442964070723178     
 Born           1   2.5987275405183523E-002
 Born           2   3.5097764941695062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2481990287307765     
 Born           1   2.8318134812888571E-002
 Born           2   3.9810502562063159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3178506281137246     
 Born           1   2.5987275405400519E-002
 Born           2   3.5097764928866416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6442964070809793     
 Born           1   2.5987275405184994E-002
 Born           2   3.5097764938773157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2495282710782774     
 Born           1   2.5987275405388748E-002
 Born           2   3.5097764936686434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3264462800605523     
 Born           1   2.8318134812878280E-002
 Born           2   3.9810502571878909E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.33155533897593     
 Born           1   1.9882394924719316E-002
 Born           2   1.9103695168586371E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6866603873793533     
 Born           1   2.8318134812885639E-002
 Born           2   3.9810502561713958E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3178506281130842     
 Born           1   2.5987275405397275E-002
 Born           2   3.5097764932207683E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2495282710760334     
 Born           1   2.5987275405181830E-002
 Born           2   3.5097764934258160E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6442964070762374     
 Born           1   2.5987275405394146E-002
 Born           2   3.5097764939776898E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3264462800600745     
 Born           1   2.8318134812877521E-002
 Born           2   3.9810502576653850E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2482062423172264     
 Born           1   2.5987275405186274E-002
 Born           2   3.5097764938844261E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6442964070723178     
 Born           1   2.5987275405183523E-002
 Born           2   3.5097764941695062E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2481990287307765     
 Born           1   2.8318134812888571E-002
 Born           2   3.9810502562063159E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3178506281137246     
 Born           1   2.5987275405400519E-002
 Born           2   3.5097764928866416E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6442964070809793     
 Born           1   2.5987275405184994E-002
 Born           2   3.5097764938773157E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2495282710782774     
 Born           1   2.5987275405388748E-002
 Born           2   3.5097764936686434E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3264462800605523     
 Born           1   2.8318134812878280E-002
 Born           2   3.9810502571878909E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.315901085483844     
 Born           1   1.9529350866643643E-002
 Born           2   1.8900601056133266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5047346510447053     
 Born           1   2.7841623008546906E-002
 Born           2   3.9440648587997751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2297179705238701     
 Born           1   2.5553904432486511E-002
 Born           2   3.4773362505291478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1644956416927119     
 Born           1   2.5553904432253489E-002
 Born           2   3.4773362525697755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4678291330185260     
 Born           1   2.5553904432474912E-002
 Born           2   3.4773362510093891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2381117157458088     
 Born           1   2.7841623008550639E-002
 Born           2   3.9440648585404224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0898775276222228     
 Born           1   2.5553904432272196E-002
 Born           2   3.4773362504079408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4678291330147184     
 Born           1   2.5553904432258721E-002
 Born           2   3.4773362524574962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0898699158030256     
 Born           1   2.7841623008555361E-002
 Born           2   3.9440648579866458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2297179705244869     
 Born           1   2.5553904432477240E-002
 Born           2   3.4773362509822142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4678291330231659     
 Born           1   2.5553904432261808E-002
 Born           2   3.4773362525815757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1644956416948968     
 Born           1   2.5553904432476529E-002
 Born           2   3.4773362509198767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2381117157462698     
 Born           1   2.7841623008560679E-002
 Born           2   3.9440648580553388E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.98413017772486     
 Born           1   1.9529350866643643E-002
 Born           2   1.8900601056133266E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5047346510447053     
 Born           1   2.7841623008546906E-002
 Born           2   3.9440648587997751E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2297179705238701     
 Born           1   2.5553904432486511E-002
 Born           2   3.4773362505291478E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1644956416927119     
 Born           1   2.5553904432253489E-002
 Born           2   3.4773362525697755E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4678291330185260     
 Born           1   2.5553904432474912E-002
 Born           2   3.4773362510093891E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2381117157458088     
 Born           1   2.7841623008550639E-002
 Born           2   3.9440648585404224E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0898775276222228     
 Born           1   2.5553904432272196E-002
 Born           2   3.4773362504079408E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4678291330147184     
 Born           1   2.5553904432258721E-002
 Born           2   3.4773362524574962E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0898699158030256     
 Born           1   2.7841623008555361E-002
 Born           2   3.9440648579866458E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2297179705244869     
 Born           1   2.5553904432477240E-002
 Born           2   3.4773362509822142E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4678291330231659     
 Born           1   2.5553904432261808E-002
 Born           2   3.4773362525815757E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1644956416948968     
 Born           1   2.5553904432476529E-002
 Born           2   3.4773362509198767E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2381117157462698     
 Born           1   2.7841623008560679E-002
 Born           2   3.9440648580553388E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.280517390829701     
 Born           1   1.9127425642591084E-002
 Born           2   1.8624329098280840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2506273118043314     
 Born           1   2.7290061870266242E-002
 Born           2   3.8908150410432286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1454670748720295     
 Born           1   2.5050908101254141E-002
 Born           2   3.4305266440414000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0831114400863640     
 Born           1   2.5050908101060195E-002
 Born           2   3.4305266434525658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2991114601432203     
 Born           1   2.5050908101261284E-002
 Born           2   3.4305266438634418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1536449833855249     
 Born           1   2.7290061870281917E-002
 Born           2   3.8908150409799064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9379336274672054     
 Born           1   2.5050908101052587E-002
 Born           2   3.4305266434352815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2991114601395246     
 Born           1   2.5050908101050089E-002
 Born           2   3.4305266435373395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9379257554431488     
 Born           1   2.7290061870273653E-002
 Born           2   3.8908150411521360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1454670748726161     
 Born           1   2.5050908101262398E-002
 Born           2   3.4305266432901909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2991114601477447     
 Born           1   2.5050908101052299E-002
 Born           2   3.4305266436911126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0831114400884907     
 Born           1   2.5050908101256760E-002
 Born           2   3.4305266438993607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1536449833859748     
 Born           1   2.7290061870280189E-002
 Born           2   3.8908150401285963E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.55075287733939     
 Born           1   1.9127425642591084E-002
 Born           2   1.8624329098280840E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2506273118043314     
 Born           1   2.7290061870266242E-002
 Born           2   3.8908150410432286E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1454670748720295     
 Born           1   2.5050908101254141E-002
 Born           2   3.4305266440414000E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0831114400863640     
 Born           1   2.5050908101060195E-002
 Born           2   3.4305266434525658E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2991114601432203     
 Born           1   2.5050908101261284E-002
 Born           2   3.4305266438634418E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1536449833855249     
 Born           1   2.7290061870281917E-002
 Born           2   3.8908150409799064E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9379336274672054     
 Born           1   2.5050908101052587E-002
 Born           2   3.4305266434352815E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2991114601395246     
 Born           1   2.5050908101050089E-002
 Born           2   3.4305266435373395E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9379257554431488     
 Born           1   2.7290061870273653E-002
 Born           2   3.8908150411521360E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1454670748726161     
 Born           1   2.5050908101262398E-002
 Born           2   3.4305266432901909E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2991114601477447     
 Born           1   2.5050908101052299E-002
 Born           2   3.4305266436911126E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0831114400884907     
 Born           1   2.5050908101256760E-002
 Born           2   3.4305266438993607E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1536449833859748     
 Born           1   2.7290061870280189E-002
 Born           2   3.8908150401285963E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.466305755247987     
 Born           1   1.8751799744442618E-002
 Born           2   1.8346017763230259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9946843192273498     
 Born           1   2.6769539672189799E-002
 Born           2   3.8359362998235274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0738375409352825     
 Born           1   2.4575610280289831E-002
 Born           2   3.3822479120493208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0138674438907378     
 Born           1   2.4575610280085612E-002
 Born           2   3.3822479115651954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1556564388667088     
 Born           1   2.4575610280291975E-002
 Born           2   3.3822479121272132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0818195319171080     
 Born           1   2.6769539672194035E-002
 Born           2   3.8359363000546143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8084334339791188     
 Born           1   2.4575610280093179E-002
 Born           2   3.3822479118482683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1556564388631196     
 Born           1   2.4575610280089335E-002
 Born           2   3.3822479126729965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8084254067724319     
 Born           1   2.6769539672192474E-002
 Born           2   3.8359362983522183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0738375409358527     
 Born           1   2.4575610280297672E-002
 Born           2   3.3822479127216704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1556564388711283     
 Born           1   2.4575610280083159E-002
 Born           2   3.3822479125144238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0138674438928215     
 Born           1   2.4575610280294764E-002
 Born           2   3.3822479133268904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0818195319175516     
 Born           1   2.6769539672194503E-002
 Born           2   3.8359362999943252E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.92331994274605     
 Born           1   1.8751799744442618E-002
 Born           2   1.8346017763230259E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9946843192273498     
 Born           1   2.6769539672189799E-002
 Born           2   3.8359362998235274E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0738375409352825     
 Born           1   2.4575610280289831E-002
 Born           2   3.3822479120493208E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0138674438907378     
 Born           1   2.4575610280085612E-002
 Born           2   3.3822479115651954E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1556564388667088     
 Born           1   2.4575610280291975E-002
 Born           2   3.3822479121272132E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0818195319171080     
 Born           1   2.6769539672194035E-002
 Born           2   3.8359363000546143E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8084334339791188     
 Born           1   2.4575610280093179E-002
 Born           2   3.3822479118482683E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1556564388631196     
 Born           1   2.4575610280089335E-002
 Born           2   3.3822479126729965E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8084254067724319     
 Born           1   2.6769539672192474E-002
 Born           2   3.8359362983522183E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0738375409358527     
 Born           1   2.4575610280297672E-002
 Born           2   3.3822479127216704E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1556564388711283     
 Born           1   2.4575610280083159E-002
 Born           2   3.3822479125144238E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0138674438928215     
 Born           1   2.4575610280294764E-002
 Born           2   3.3822479133268904E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0818195319175516     
 Born           1   2.6769539672194503E-002
 Born           2   3.8359362999943252E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.448678208969106     
 Born           1   1.8458976081146616E-002
 Born           2   1.8120627856128415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7887562226613394     
 Born           1   2.6361277425134826E-002
 Born           2   3.7909607602623250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0209557016713444     
 Born           1   2.4202565105936314E-002
 Born           2   3.3426670399185047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9627228028225190     
 Born           1   2.4202565105730590E-002
 Born           2   3.3426670390532056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0497422454808607     
 Born           1   2.4202565105932362E-002
 Born           2   3.3426670396362618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0287872034304435     
 Born           1   2.6361277425136796E-002
 Born           2   3.7909607611752402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7126781292849036     
 Born           1   2.4202565105727301E-002
 Born           2   3.3426670397197555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0497422454773435     
 Born           1   2.4202565105737449E-002
 Born           2   3.3426670385166285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7126700187800128     
 Born           1   2.6361277425136852E-002
 Born           2   3.7909607598851013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0209557016719004     
 Born           1   2.4202565105938684E-002
 Born           2   3.3426670393116279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0497422454852074     
 Born           1   2.4202565105727328E-002
 Born           2   3.3426670398733829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9627228028245642     
 Born           1   2.4202565105924802E-002
 Born           2   3.3426670400356500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0287872034308752     
 Born           1   2.6361277425135644E-002
 Born           2   3.7909607601235275E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.13042367960907     
 Born           1   1.8458976081146616E-002
 Born           2   1.8120627856128415E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7887562226613394     
 Born           1   2.6361277425134826E-002
 Born           2   3.7909607602623250E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0209557016713444     
 Born           1   2.4202565105936314E-002
 Born           2   3.3426670399185047E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9627228028225190     
 Born           1   2.4202565105730590E-002
 Born           2   3.3426670390532056E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0497422454808607     
 Born           1   2.4202565105932362E-002
 Born           2   3.3426670396362618E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0287872034304435     
 Born           1   2.6361277425136796E-002
 Born           2   3.7909607611752402E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7126781292849036     
 Born           1   2.4202565105727301E-002
 Born           2   3.3426670397197555E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0497422454773435     
 Born           1   2.4202565105737449E-002
 Born           2   3.3426670385166285E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7126700187800128     
 Born           1   2.6361277425136852E-002
 Born           2   3.7909607598851013E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0209557016719004     
 Born           1   2.4202565105938684E-002
 Born           2   3.3426670393116279E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0497422454852074     
 Born           1   2.4202565105727328E-002
 Born           2   3.3426670398733829E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9627228028245642     
 Born           1   2.4202565105924802E-002
 Born           2   3.3426670400356500E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0287872034308752     
 Born           1   2.6361277425135644E-002
 Born           2   3.7909607601235275E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.530437387280347     
 Born           1   1.8285286131897231E-002
 Born           2   1.7984301746187853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6649912069693169     
 Born           1   2.6118255917646275E-002
 Born           2   3.7635855377195840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9905098167821105     
 Born           1   2.3980427595380310E-002
 Born           2   3.3185710819124415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9332691200457099     
 Born           1   2.3980427595187693E-002
 Born           2   3.3185710814859245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9887618512600964     
 Born           1   2.3980427595381382E-002
 Born           2   3.3185710808780333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9982527086373503     
 Born           1   2.6118255917640908E-002
 Born           2   3.7635855389540735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6574984514514792     
 Born           1   2.3980427595184286E-002
 Born           2   3.3185710822349578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9887618512566272     
 Born           1   2.3980427595187457E-002
 Born           2   3.3185710824133571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6574903035361377     
 Born           1   2.6118255917644453E-002
 Born           2   3.7635855370423771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9905098167826594     
 Born           1   2.3980427595389136E-002
 Born           2   3.3185710809499891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9887618512644019     
 Born           1   2.3980427595173933E-002
 Born           2   3.3185710821206083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9332691200477250     
 Born           1   2.3980427595388109E-002
 Born           2   3.3185710811211528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9982527086377695     
 Born           1   2.6118255917649554E-002
 Born           2   3.7635855379877011E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.60654632771889     
 Born           1   1.8285286131897231E-002
 Born           2   1.7984301746187853E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6649912069693169     
 Born           1   2.6118255917646275E-002
 Born           2   3.7635855377195840E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9905098167821105     
 Born           1   2.3980427595380310E-002
 Born           2   3.3185710819124415E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9332691200457099     
 Born           1   2.3980427595187693E-002
 Born           2   3.3185710814859245E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9887618512600964     
 Born           1   2.3980427595381382E-002
 Born           2   3.3185710808780333E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9982527086373503     
 Born           1   2.6118255917640908E-002
 Born           2   3.7635855389540735E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6574984514514792     
 Born           1   2.3980427595184286E-002
 Born           2   3.3185710822349578E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9887618512566272     
 Born           1   2.3980427595187457E-002
 Born           2   3.3185710824133571E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6574903035361377     
 Born           1   2.6118255917644453E-002
 Born           2   3.7635855370423771E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9905098167826594     
 Born           1   2.3980427595389136E-002
 Born           2   3.3185710809499891E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9887618512644019     
 Born           1   2.3980427595173933E-002
 Born           2   3.3185710821206083E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9332691200477250     
 Born           1   2.3980427595388109E-002
 Born           2   3.3185710811211528E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9982527086377695     
 Born           1   2.6118255917649554E-002
 Born           2   3.7635855379877011E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.332539011456120     
 Born           1   1.7575546585729879E-002
 Born           2   1.7412046776487989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1532026095776153     
 Born           1   2.5119720278983119E-002
 Born           2   3.6476207909350382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8714036661504001     
 Born           1   2.3067242810282086E-002
 Born           2   3.2164732463046337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8179967325191515     
 Born           1   2.3067242810085410E-002
 Born           2   3.2164732466410556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7501908255784300     
 Born           1   2.3067242810288206E-002
 Born           2   3.2164732459046587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8787878896905543     
 Born           1   2.5119720278982394E-002
 Born           2   3.6476207924387561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4413278993811631     
 Born           1   2.3067242810099968E-002
 Born           2   3.2164732453392960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7501908255751282     
 Born           1   2.3067242810097106E-002
 Born           2   3.2164732460951821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4413196696417381     
 Born           1   2.5119720278973454E-002
 Born           2   3.6476207922932880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8714036661509181     
 Born           1   2.3067242810283682E-002
 Born           2   3.2164732461420888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7501908255825334     
 Born           1   2.3067242810095898E-002
 Born           2   3.2164732462559110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8179967325210769     
 Born           1   2.3067242810285125E-002
 Born           2   3.2164732464338259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8787878896909567     
 Born           1   2.5119720278979803E-002
 Born           2   3.6476207910593013E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.27941660369663     
 Born           1   1.7575546585729879E-002
 Born           2   1.7412046776487989E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1532026095776153     
 Born           1   2.5119720278983119E-002
 Born           2   3.6476207909350382E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8714036661504001     
 Born           1   2.3067242810282086E-002
 Born           2   3.2164732463046337E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8179967325191515     
 Born           1   2.3067242810085410E-002
 Born           2   3.2164732466410556E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7501908255784300     
 Born           1   2.3067242810288206E-002
 Born           2   3.2164732459046587E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8787878896905543     
 Born           1   2.5119720278982394E-002
 Born           2   3.6476207924387561E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4413278993811631     
 Born           1   2.3067242810099968E-002
 Born           2   3.2164732453392960E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7501908255751282     
 Born           1   2.3067242810097106E-002
 Born           2   3.2164732460951821E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4413196696417381     
 Born           1   2.5119720278973454E-002
 Born           2   3.6476207922932880E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8714036661509181     
 Born           1   2.3067242810283682E-002
 Born           2   3.2164732461420888E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7501908255825334     
 Born           1   2.3067242810095898E-002
 Born           2   3.2164732462559110E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8179967325210769     
 Born           1   2.3067242810285125E-002
 Born           2   3.2164732464338259E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8787878896909567     
 Born           1   2.5119720278979803E-002
 Born           2   3.6476207910593013E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.85217959553250     
 Born           1   1.4940927773675030E-002
 Born           2   1.5165569894932233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2889273044540737     
 Born           1   2.1361093818147225E-002
 Born           2   3.1829093476224370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4725490970715025     
 Born           1   1.9626175350952037E-002
 Born           2   2.8071376263206348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4315625704742441     
 Born           1   1.9626175350774381E-002
 Born           2   2.8071376260470483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9511691547350969     
 Born           1   1.9626175350958050E-002
 Born           2   2.8071376267159827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4786209869681544     
 Born           1   2.1361093818147096E-002
 Born           2   3.1829093480002137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7146586044093213     
 Born           1   1.9626175350777361E-002
 Born           2   2.8071376268562141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9511691547324106     
 Born           1   1.9626175350785695E-002
 Born           2   2.8071376263429430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7146506954861320     
 Born           1   2.1361093818146399E-002
 Born           2   3.1829093470689430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4725490970719255     
 Born           1   1.9626175350947680E-002
 Born           2   2.8071376265588825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9511691547385044     
 Born           1   1.9626175350774353E-002
 Born           2   2.8071376261949762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4315625704758257     
 Born           1   1.9626175350943225E-002
 Born           2   2.8071376268923408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4786209869684825     
 Born           1   2.1361093818145816E-002
 Born           2   3.1829093477696784E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.37612536614489     
 Born           1   1.4940927773675030E-002
 Born           2   1.5165569894932233E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2889273044540737     
 Born           1   2.1361093818147225E-002
 Born           2   3.1829093476224370E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4725490970715025     
 Born           1   1.9626175350952037E-002
 Born           2   2.8071376263206348E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4315625704742441     
 Born           1   1.9626175350774381E-002
 Born           2   2.8071376260470483E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9511691547350969     
 Born           1   1.9626175350958050E-002
 Born           2   2.8071376267159827E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4786209869681544     
 Born           1   2.1361093818147096E-002
 Born           2   3.1829093480002137E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7146586044093213     
 Born           1   1.9626175350777361E-002
 Born           2   2.8071376268562141E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9511691547324106     
 Born           1   1.9626175350785695E-002
 Born           2   2.8071376263429430E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7146506954861320     
 Born           1   2.1361093818146399E-002
 Born           2   3.1829093470689430E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4725490970719255     
 Born           1   1.9626175350947680E-002
 Born           2   2.8071376265588825E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9511691547385044     
 Born           1   1.9626175350774353E-002
 Born           2   2.8071376261949762E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4315625704758257     
 Born           1   1.9626175350943225E-002
 Born           2   2.8071376268923408E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4786209869684825     
 Born           1   2.1361093818145816E-002
 Born           2   3.1829093477696784E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.124962480143054     
 Born           1   1.2342176248091663E-002
 Born           2   1.2848385754822926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6596709540543868     
 Born           1   1.7607789917781752E-002
 Born           2   2.6954350566800737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1185259348099674     
 Born           1   1.6186882453635143E-002
 Born           2   2.3776007800307838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0881321732952554     
 Born           1   1.6186882453478751E-002
 Born           2   2.3776007808192048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2418251042361286     
 Born           1   1.6186882453630581E-002
 Born           2   2.3776007803088678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1233003387347553     
 Born           1   1.7607789917783150E-002
 Born           2   2.6954350567176776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0664797631372434     
 Born           1   1.6186882453481738E-002
 Born           2   2.3776007811276732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2418251042340156     
 Born           1   1.6186882453482720E-002
 Born           2   2.3776007811952556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0664728312895413     
 Born           1   1.7607789917779351E-002
 Born           2   2.6954350573897477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1185259348102894     
 Born           1   1.6186882453630026E-002
 Born           2   2.3776007802707801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2418251042388135     
 Born           1   1.6186882453485589E-002
 Born           2   2.3776007803523721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0881321732965028     
 Born           1   1.6186882453627816E-002
 Born           2   2.3776007809660325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1233003387350056     
 Born           1   1.7607789917784528E-002
 Born           2   2.6954350565650656E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.59738691529691     
 Born           1   1.2342176248091663E-002
 Born           2   1.2848385754822926E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6596709540543868     
 Born           1   1.7607789917781752E-002
 Born           2   2.6954350566800737E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1185259348099674     
 Born           1   1.6186882453635143E-002
 Born           2   2.3776007800307838E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0881321732952554     
 Born           1   1.6186882453478751E-002
 Born           2   2.3776007808192048E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2418251042361286     
 Born           1   1.6186882453630581E-002
 Born           2   2.3776007803088678E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1233003387347553     
 Born           1   1.7607789917783150E-002
 Born           2   2.6954350567176776E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0664797631372434     
 Born           1   1.6186882453481738E-002
 Born           2   2.3776007811276732E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2418251042340156     
 Born           1   1.6186882453482720E-002
 Born           2   2.3776007811952556E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0664728312895413     
 Born           1   1.7607789917779351E-002
 Born           2   2.6954350573897477E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1185259348102894     
 Born           1   1.6186882453630026E-002
 Born           2   2.3776007802707801E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2418251042388135     
 Born           1   1.6186882453485589E-002
 Born           2   2.3776007803523721E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0881321732965028     
 Born           1   1.6186882453627816E-002
 Born           2   2.3776007809660325E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1233003387350056     
 Born           1   1.7607789917784528E-002
 Born           2   2.6954350565650656E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.703143757300751     
 Born           1   1.2243729054818474E-002
 Born           2   1.2848163556420382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8222405098519241     
 Born           1   1.7463674848424652E-002
 Born           2   2.6965291201635400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0590147830156893     
 Born           1   1.6057603458569620E-002
 Born           2   2.3786914062047788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0306029582392260     
 Born           1   1.6057603458424816E-002
 Born           2   2.3786914057105998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1227379537100566     
 Born           1   1.6057603458568701E-002
 Born           2   2.3786914058315416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0637243802797756     
 Born           1   1.7463674848438280E-002
 Born           2   2.6965291198603933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0009438593036268     
 Born           1   1.6057603458415066E-002
 Born           2   2.3786914067713104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1227379537079805     
 Born           1   1.6057603458426408E-002
 Born           2   2.3786914051554344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0009438573728642     
 Born           1   1.7463674848430158E-002
 Born           2   2.6965291201010977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0590147830160062     
 Born           1   1.6057603458571282E-002
 Born           2   2.3786914059695781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1227379537127264     
 Born           1   1.6057603458422547E-002
 Born           2   2.3786914056925472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0306029582404650     
 Born           1   1.6057603458570647E-002
 Born           2   2.3786914056083138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0637243802800174     
 Born           1   1.7463674848428805E-002
 Born           2   2.6965291200316437E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.99997556547260     
 Born           1   1.2243729054818474E-002
 Born           2   1.2848163556420382E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8222405098519241     
 Born           1   1.7463674848424652E-002
 Born           2   2.6965291201635400E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0590147830156893     
 Born           1   1.6057603458569620E-002
 Born           2   2.3786914062047788E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0306029582392260     
 Born           1   1.6057603458424816E-002
 Born           2   2.3786914057105998E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1227379537100566     
 Born           1   1.6057603458568701E-002
 Born           2   2.3786914058315416E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0637243802797756     
 Born           1   1.7463674848438280E-002
 Born           2   2.6965291198603933E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0009438593036268     
 Born           1   1.6057603458415066E-002
 Born           2   2.3786914067713104E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1227379537079805     
 Born           1   1.6057603458426408E-002
 Born           2   2.3786914051554344E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0009438573728642     
 Born           1   1.7463674848430158E-002
 Born           2   2.6965291201010977E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0590147830160062     
 Born           1   1.6057603458571282E-002
 Born           2   2.3786914059695781E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1227379537127264     
 Born           1   1.6057603458422547E-002
 Born           2   2.3786914056925472E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0306029582404650     
 Born           1   1.6057603458570647E-002
 Born           2   2.3786914056083138E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0637243802800174     
 Born           1   1.7463674848428805E-002
 Born           2   2.6965291200316437E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.395040819028715     
 Born           1   1.3196866716112336E-002
 Born           2   1.3900823341104193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9061605633848382     
 Born           1   1.8850544009710112E-002
 Born           2   2.9228094965047397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0829824484160993     
 Born           1   1.7334870182665805E-002
 Born           2   2.5783730163303026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0544018814920331     
 Born           1   1.7334870182502991E-002
 Born           2   2.5783730160761677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1711379763490872     
 Born           1   1.7334870182663154E-002
 Born           2   2.5783730166127990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0881566458841458     
 Born           1   1.8850544009718220E-002
 Born           2   2.9228094954837713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0128009732525953     
 Born           1   1.7334870182510783E-002
 Born           2   2.5783730160639704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1711379763468130     
 Born           1   1.7334870182505381E-002
 Born           2   2.5783730162927970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0127913519160052     
 Born           1   1.8850544009714199E-002
 Born           2   2.9228094954287562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0829824484164365     
 Born           1   1.7334870182665888E-002
 Born           2   2.5783730168794283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1711379763520617     
 Born           1   1.7334870182508309E-002
 Born           2   2.5783730161125803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0544018814934111     
 Born           1   1.7334870182665076E-002
 Born           2   2.5783730164621216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0881566458844079     
 Born           1   1.8850544009721134E-002
 Born           2   2.9228094956087249E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.90454449963664     
 Born           1   1.3196866716112336E-002
 Born           2   1.3900823341104193E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9061605633848382     
 Born           1   1.8850544009710112E-002
 Born           2   2.9228094965047397E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0829824484160993     
 Born           1   1.7334870182665805E-002
 Born           2   2.5783730163303026E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0544018814920331     
 Born           1   1.7334870182502991E-002
 Born           2   2.5783730160761677E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1711379763490872     
 Born           1   1.7334870182663154E-002
 Born           2   2.5783730166127990E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0881566458841458     
 Born           1   1.8850544009718220E-002
 Born           2   2.9228094954837713E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0128009732525953     
 Born           1   1.7334870182510783E-002
 Born           2   2.5783730160639704E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1711379763468130     
 Born           1   1.7334870182505381E-002
 Born           2   2.5783730162927970E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0127913519160052     
 Born           1   1.8850544009714199E-002
 Born           2   2.9228094954287562E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0829824484164365     
 Born           1   1.7334870182665888E-002
 Born           2   2.5783730168794283E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1711379763520617     
 Born           1   1.7334870182508309E-002
 Born           2   2.5783730161125803E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0544018814934111     
 Born           1   1.7334870182665076E-002
 Born           2   2.5783730164621216E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0881566458844079     
 Born           1   1.8850544009721134E-002
 Born           2   2.9228094956087249E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.887136195114394     
 Born           1   1.4213599772315146E-002
 Born           2   1.5020359907862411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1816000525448542     
 Born           1   2.0342298688494461E-002
 Born           2   3.1653086653034693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1105890438419490     
 Born           1   1.8708582336669007E-002
 Born           2   2.7923659076430015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0817861200665302     
 Born           1   1.8708582336496245E-002
 Born           2   2.7923659065814043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2268676807284753     
 Born           1   1.8708582336668257E-002
 Born           2   2.7923659074765453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1162795912126042     
 Born           1   2.0342298688506216E-002
 Born           2   3.1653086652384883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0722590562005552     
 Born           1   1.8708582336498251E-002
 Born           2   2.7923659068033659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2268676807259595     
 Born           1   1.8708582336498945E-002
 Born           2   2.7923659070493422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0722471914334006     
 Born           1   2.0342298688500557E-002
 Born           2   3.1653086653916569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1105890438422910     
 Born           1   1.8708582336669551E-002
 Born           2   2.7923659075690986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2268676807317700     
 Born           1   1.8708582336494958E-002
 Born           2   2.7923659072657710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0817861200680603     
 Born           1   1.8708582336665752E-002
 Born           2   2.7923659075151758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1162795912128844     
 Born           1   2.0342298688492185E-002
 Born           2   3.1653086659792965E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.78258485139708     
 Born           1   1.4213599772315146E-002
 Born           2   1.5020359907862411E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1816000525448542     
 Born           1   2.0342298688494461E-002
 Born           2   3.1653086653034693E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1105890438419490     
 Born           1   1.8708582336669007E-002
 Born           2   2.7923659076430015E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0817861200665302     
 Born           1   1.8708582336496245E-002
 Born           2   2.7923659065814043E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2268676807284753     
 Born           1   1.8708582336668257E-002
 Born           2   2.7923659074765453E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1162795912126042     
 Born           1   2.0342298688506216E-002
 Born           2   3.1653086652384883E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0722590562005552     
 Born           1   1.8708582336498251E-002
 Born           2   2.7923659068033659E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2268676807259595     
 Born           1   1.8708582336498945E-002
 Born           2   2.7923659070493422E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0722471914334006     
 Born           1   2.0342298688500557E-002
 Born           2   3.1653086653916569E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1105890438422910     
 Born           1   1.8708582336669551E-002
 Born           2   2.7923659075690986E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2268676807317700     
 Born           1   1.8708582336494958E-002
 Born           2   2.7923659072657710E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0817861200680603     
 Born           1   1.8708582336665752E-002
 Born           2   2.7923659075151758E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1162795912128844     
 Born           1   2.0342298688492185E-002
 Born           2   3.1653086659792965E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.150290064192816     
 Born           1   1.5245268402990305E-002
 Born           2   1.6153686591879165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6149801628800891     
 Born           1   2.1870196241057342E-002
 Born           2   3.4129435257701962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1407205595374903     
 Born           1   2.0115449621272943E-002
 Born           2   3.0108911065640492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1116461380054246     
 Born           1   2.0115449621074324E-002
 Born           2   3.0108911083904291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2876744188315503     
 Born           1   2.0115449621268735E-002
 Born           2   3.0108911075459383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1469545790020996     
 Born           1   2.1870196241058779E-002
 Born           2   3.4129435258031092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1366964398930315     
 Born           1   2.0115449621073693E-002
 Born           2   3.0108911085394070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2876744188288134     
 Born           1   2.0115449621089198E-002
 Born           2   3.0108911074109172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1366822418220464     
 Born           1   2.1870196241055729E-002
 Born           2   3.4129435263121096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1407205595378700     
 Born           1   2.0115449621275951E-002
 Born           2   3.0108911070545707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2876744188352029     
 Born           1   2.0115449621083029E-002
 Born           2   3.0108911085638611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1116461380071136     
 Born           1   2.0115449621266719E-002
 Born           2   3.0108911074240882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1469545790023996     
 Born           1   2.1870196241061259E-002
 Born           2   3.4129435259056802E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.02901515046534     
 Born           1   1.5245268402990305E-002
 Born           2   1.6153686591879165E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6149801628800891     
 Born           1   2.1870196241057342E-002
 Born           2   3.4129435257701962E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1407205595374903     
 Born           1   2.0115449621272943E-002
 Born           2   3.0108911065640492E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1116461380054246     
 Born           1   2.0115449621074324E-002
 Born           2   3.0108911083904291E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2876744188315503     
 Born           1   2.0115449621268735E-002
 Born           2   3.0108911075459383E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1469545790020996     
 Born           1   2.1870196241058779E-002
 Born           2   3.4129435258031092E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1366964398930315     
 Born           1   2.0115449621073693E-002
 Born           2   3.0108911085394070E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2876744188288134     
 Born           1   2.0115449621089198E-002
 Born           2   3.0108911074109172E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1366822418220464     
 Born           1   2.1870196241055729E-002
 Born           2   3.4129435263121096E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1407205595378700     
 Born           1   2.0115449621275951E-002
 Born           2   3.0108911070545707E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2876744188352029     
 Born           1   2.0115449621083029E-002
 Born           2   3.0108911085638611E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1116461380071136     
 Born           1   2.0115449621266719E-002
 Born           2   3.0108911074240882E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1469545790023996     
 Born           1   2.1870196241061259E-002
 Born           2   3.4129435259056802E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.850627020494485     
 Born           1   1.6206491247462509E-002
 Born           2   1.7207819075016819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.096764661273271     
 Born           1   2.3308178071997112E-002
 Born           2   3.6454691498572961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1707571950469706     
 Born           1   2.1439428284362665E-002
 Born           2   3.2160846102124057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1413848638155437     
 Born           1   2.1439428284166260E-002
 Born           2   3.2160846099596253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3482701029790953     
 Born           1   2.1439428284367436E-002
 Born           2   3.2160846096996566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1775133497288506     
 Born           1   2.3308178071995839E-002
 Born           2   3.6454691501665818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2004890542334001     
 Born           1   2.1439428284166891E-002
 Born           2   3.2160846100993728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3482701029761177     
 Born           1   2.1439428284167630E-002
 Born           2   3.2160846098185957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2004726399697594     
 Born           1   2.3308178071994517E-002
 Born           2   3.6454691500768783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1707571950473621     
 Born           1   2.1439428284367925E-002
 Born           2   3.2160846098594572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3482701029830935     
 Born           1   2.1439428284164813E-002
 Born           2   3.2160846089712639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1413848638173791     
 Born           1   2.1439428284353999E-002
 Born           2   3.2160846105132284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1775133497291581     
 Born           1   2.3308178071997167E-002
 Born           2   3.6454691497272779E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.75708978181660     
 Born           1   1.6206491247462509E-002
 Born           2   1.7207819075016819E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.096764661273271     
 Born           1   2.3308178071997112E-002
 Born           2   3.6454691498572961E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1707571950469706     
 Born           1   2.1439428284362665E-002
 Born           2   3.2160846102124057E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1413848638155437     
 Born           1   2.1439428284166260E-002
 Born           2   3.2160846099596253E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.3482701029790953     
 Born           1   2.1439428284367436E-002
 Born           2   3.2160846096996566E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1775133497288506     
 Born           1   2.3308178071995839E-002
 Born           2   3.6454691501665818E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2004890542334001     
 Born           1   2.1439428284166891E-002
 Born           2   3.2160846100993728E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.3482701029761177     
 Born           1   2.1439428284167630E-002
 Born           2   3.2160846098185957E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2004726399697594     
 Born           1   2.3308178071994517E-002
 Born           2   3.6454691500768783E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1707571950473621     
 Born           1   2.1439428284367925E-002
 Born           2   3.2160846098594572E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.3482701029830935     
 Born           1   2.1439428284164813E-002
 Born           2   3.2160846089712639E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1413848638173791     
 Born           1   2.1439428284353999E-002
 Born           2   3.2160846105132284E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1775133497291581     
 Born           1   2.3308178071997167E-002
 Born           2   3.6454691497272779E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.242584111633704     
 Born           1   1.6975440881254293E-002
 Born           2   1.8050114227465741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.409413801881486     
 Born           1   2.4470361698655234E-002
 Born           2   3.8330784397543603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1963243254623870     
 Born           1   2.2509414020521454E-002
 Born           2   3.3816432382409102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1666754039185552     
 Born           1   2.2509414020312868E-002
 Born           2   3.3816432373885640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3998320775737541     
 Born           1   2.2509414020525313E-002
 Born           2   3.3816432375294723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2035079341785411     
 Born           1   2.4470361698664612E-002
 Born           2   3.8330784397945503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2544141675823126     
 Born           1   2.2509414020315643E-002
 Born           2   3.3816432381022448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3998320775706019     
 Born           1   2.2509414020308170E-002
 Born           2   3.3816432377561126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2543959583619637     
 Born           1   2.4470361698662166E-002
 Born           2   3.8330784394888825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1963243254627960     
 Born           1   2.2509414020527828E-002
 Born           2   3.3816432377501224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3998320775780217     
 Born           1   2.2509414020313308E-002
 Born           2   3.3816432377275540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1666754039205107     
 Born           1   2.2509414020517163E-002
 Born           2   3.3816432379357778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2035079341788699     
 Born           1   2.4470361698670170E-002
 Born           2   3.8330784399089912E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.84074649659414     
 Born           1   1.6975440881254293E-002
 Born           2   1.8050114227465741E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.409413801881486     
 Born           1   2.4470361698655234E-002
 Born           2   3.8330784397543603E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1963243254623870     
 Born           1   2.2509414020521454E-002
 Born           2   3.3816432382409102E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1666754039185552     
 Born           1   2.2509414020312868E-002
 Born           2   3.3816432373885640E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.3998320775737541     
 Born           1   2.2509414020525313E-002
 Born           2   3.3816432375294723E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2035079341785411     
 Born           1   2.4470361698664612E-002
 Born           2   3.8330784397945503E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2544141675823126     
 Born           1   2.2509414020315643E-002
 Born           2   3.3816432381022448E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.3998320775706019     
 Born           1   2.2509414020308170E-002
 Born           2   3.3816432377561126E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2543959583619637     
 Born           1   2.4470361698662166E-002
 Born           2   3.8330784394888825E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1963243254627960     
 Born           1   2.2509414020527828E-002
 Born           2   3.3816432377501224E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.3998320775780217     
 Born           1   2.2509414020313308E-002
 Born           2   3.3816432377275540E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1666754039205107     
 Born           1   2.2509414020517163E-002
 Born           2   3.3816432379357778E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2035079341788699     
 Born           1   2.4470361698670170E-002
 Born           2   3.8330784399089912E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.182794168653473     
 Born           1   1.7417799980365262E-002
 Born           2   1.8534290560558699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.278729645141389     
 Born           1   2.5146351696692087E-002
 Born           2   3.9420547777000184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2120636055573635     
 Born           1   2.3131744459847045E-002
 Born           2   3.4778123788750170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1822260636057849     
 Born           1   2.3131744459633417E-002
 Born           2   3.4778123780602926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4315600762381635     
 Born           1   2.3131744459853602E-002
 Born           2   3.4778123781548919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2194964924298548     
 Born           1   2.5146351696697773E-002
 Born           2   3.9420547783006054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2873132771253148     
 Born           1   2.3131744459624855E-002
 Born           2   3.4778123790049031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4315600762348994     
 Born           1   2.3131744459632352E-002
 Born           2   3.4778123784944810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2872940334926404     
 Born           1   2.5146351696685384E-002
 Born           2   3.9420547784653933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2120636055577778     
 Born           1   2.3131744459851333E-002
 Born           2   3.4778123786136734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4315600762425920     
 Born           1   2.3131744459630350E-002
 Born           2   3.4778123790397967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1822260636078090     
 Born           1   2.3131744459847486E-002
 Born           2   3.4778123790348955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2194964924302003     
 Born           1   2.5146351696682639E-002
 Born           2   3.9420547784721980E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.39020193669700     
 Born           1   1.7417799980365262E-002
 Born           2   1.8534290560558699E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.278729645141389     
 Born           1   2.5146351696692087E-002
 Born           2   3.9420547777000184E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2120636055573635     
 Born           1   2.3131744459847045E-002
 Born           2   3.4778123788750170E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1822260636057849     
 Born           1   2.3131744459633417E-002
 Born           2   3.4778123780602926E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4315600762381635     
 Born           1   2.3131744459853602E-002
 Born           2   3.4778123781548919E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2194964924298548     
 Born           1   2.5146351696697773E-002
 Born           2   3.9420547783006054E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2873132771253148     
 Born           1   2.3131744459624855E-002
 Born           2   3.4778123790049031E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4315600762348994     
 Born           1   2.3131744459632352E-002
 Born           2   3.4778123784944810E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2872940334926404     
 Born           1   2.5146351696685384E-002
 Born           2   3.9420547784653933E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2120636055577778     
 Born           1   2.3131744459851333E-002
 Born           2   3.4778123786136734E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4315600762425920     
 Born           1   2.3131744459630350E-002
 Born           2   3.4778123790397967E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1822260636078090     
 Born           1   2.3131744459847486E-002
 Born           2   3.4778123790348955E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2194964924302003     
 Born           1   2.5146351696682639E-002
 Born           2   3.9420547784721980E-005
 end RHOVAL
10.11.2023 12:18:24:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:24:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71156463
          p =  0.74939455
          d =  9.54692377
          ns   9.54692377
          -------------------
          TOT 11.00498031
   ==========================
      2   s =  0.70894406
          p =  0.70719852
          d =  9.53972305
          ns   9.53972305
          -------------------
          TOT 10.95257796
   ==========================
      3   s =  0.70894386
          p =  0.70719826
          d =  9.53972176
          ns   9.53972176
          -------------------
          TOT 10.95257620
   ==========================
      4   s =  0.70894386
          p =  0.70719826
          d =  9.53972176
          ns   9.53972176
          -------------------
          TOT 10.95257620
   ==========================
      5   s =  0.70894386
          p =  0.70719826
          d =  9.53972176
          ns   9.53972176
          -------------------
          TOT 10.95257620
   ==========================
      6   s =  0.70894406
          p =  0.70719852
          d =  9.53972305
          ns   9.53972305
          -------------------
          TOT 10.95257796
   ==========================
      7   s =  0.70894386
          p =  0.70719826
          d =  9.53972176
          ns   9.53972176
          -------------------
          TOT 10.95257620
   ==========================
      8   s =  0.70894386
          p =  0.70719826
          d =  9.53972176
          ns   9.53972176
          -------------------
          TOT 10.95257620
   ==========================
      9   s =  0.70894406
          p =  0.70719852
          d =  9.53972305
          ns   9.53972305
          -------------------
          TOT 10.95257796
   ==========================
     10   s =  0.70894386
          p =  0.70719826
          d =  9.53972176
          ns   9.53972176
          -------------------
          TOT 10.95257620
   ==========================
     11   s =  0.70894386
          p =  0.70719826
          d =  9.53972176
          ns   9.53972176
          -------------------
          TOT 10.95257620
   ==========================
     12   s =  0.70894386
          p =  0.70719826
          d =  9.53972176
          ns   9.53972176
          -------------------
          TOT 10.95257620
   ==========================
     13   s =  0.70894406
          p =  0.70719852
          d =  9.53972305
          ns   9.53972305
          -------------------
          TOT 10.95257796

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

10.11.2023 12:18:24:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:24:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:18:24:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:24:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004980
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =     0.004980

  Atom    2 charge in wigner seitz cell =   28.952578
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047422

  Atom    3 charge in wigner seitz cell =   28.952576
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047424

  Atom    4 charge in wigner seitz cell =   28.952576
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047424

  Atom    5 charge in wigner seitz cell =   28.952576
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047424

  Atom    6 charge in wigner seitz cell =   28.952578
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047422

  Atom    7 charge in wigner seitz cell =   28.952576
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047424

  Atom    8 charge in wigner seitz cell =   28.952576
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047424

  Atom    9 charge in wigner seitz cell =   28.952578
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047422

  Atom   10 charge in wigner seitz cell =   28.952576
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047424

  Atom   11 charge in wigner seitz cell =   28.952576
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047424

  Atom   12 charge in wigner seitz cell =   28.952576
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047424

  Atom   13 charge in wigner seitz cell =   28.952578
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047422

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:18:24:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:24:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:24:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:24:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:18:24:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:24:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:24:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:24:  >>>>>>>>>>>>>>>>>>>>> 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 12:18:25:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:25:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:25:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:25:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:25:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:25:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  6.8537D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.3333D-05
      rms-error for atom  2 :v+ + v- =  2.9696D-05
      rms-error non spherical contribution for atom   2 :v+ + v- =  6.5715D-05
      rms-error for atom  3 :v+ + v- =  3.0039D-05
      rms-error non spherical contribution for atom   3 :v+ + v- =  6.5823D-05
      rms-error for atom  4 :v+ + v- =  3.0039D-05
      rms-error non spherical contribution for atom   4 :v+ + v- =  6.5823D-05
      rms-error for atom  5 :v+ + v- =  3.0039D-05
      rms-error non spherical contribution for atom   5 :v+ + v- =  6.5823D-05
      rms-error for atom  6 :v+ + v- =  2.9696D-05
      rms-error non spherical contribution for atom   6 :v+ + v- =  6.5715D-05
      rms-error for atom  7 :v+ + v- =  3.0039D-05
      rms-error non spherical contribution for atom   7 :v+ + v- =  6.5823D-05
      rms-error for atom  8 :v+ + v- =  3.0039D-05
      rms-error non spherical contribution for atom   8 :v+ + v- =  6.5823D-05
      rms-error for atom  9 :v+ + v- =  2.9696D-05
      rms-error non spherical contribution for atom   9 :v+ + v- =  6.5715D-05
      rms-error for atom 10 :v+ + v- =  3.0039D-05
      rms-error non spherical contribution for atom  10 :v+ + v- =  6.5823D-05
      rms-error for atom 11 :v+ + v- =  3.0039D-05
      rms-error non spherical contribution for atom  11 :v+ + v- =  6.5823D-05
      rms-error for atom 12 :v+ + v- =  3.0039D-05
      rms-error non spherical contribution for atom  12 :v+ + v- =  6.5823D-05
      rms-error for atom 13 :v+ + v- =  2.9696D-05
      rms-error non spherical contribution for atom  13 :v+ + v- =  6.5715D-05
      ITERATION   6 average rms-error : v+ + v- =  7.2283D-05
10.11.2023 12:18:25:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:25:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):   6
      amj , ---> j=2,  5
          -4.78D-04 -2.44D-01 -3.42D-02  9.11D-01
10.11.2023 12:18:25:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:25:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   7.2761373627290846E-013
 cutting pot. ispin           1 iatom           1 ilm           3 rms   4.9656390266706151E-013
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.0347403801169432E-012
 cutting pot. ispin           1 iatom           1 ilm           5 rms   3.1768592376137171E-013
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.4836335787047861E-013
 cutting pot. ispin           1 iatom           1 ilm           8 rms   3.4762877737253498E-015
 cutting pot. ispin           1 iatom           1 ilm           9 rms   7.7992452819194151E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   8.2881493172459407E-014
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.1863673863274113E-015
 cutting pot. ispin           1 iatom           1 ilm          12 rms   8.5439122295049573E-014
 cutting pot. ispin           1 iatom           1 ilm          13 rms   6.4655055083833068E-014
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.5721461674528276E-013
 cutting pot. ispin           1 iatom           1 ilm          15 rms   8.3235856389234947E-014
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.3397494078074195E-013
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.2946286657838845E-015
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.4602915703662009E-014
 cutting pot. ispin           1 iatom           1 ilm          19 rms   3.5473030347053912E-014
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.0184402788630227E-014
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.5779928362193256E-015
 cutting pot. ispin           1 iatom           1 ilm          23 rms   4.5031103412983826E-014
 cutting pot. ispin           1 iatom           1 ilm          24 rms   7.7229978517220651E-015
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.0999247988419200E-013
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.5608420153179494E-013
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.1892928007642362E-013
 cutting pot. ispin           1 iatom           2 ilm           9 rms   4.4361418909194609E-014
 cutting pot. ispin           1 iatom           2 ilm          11 rms   8.1269008602300904E-015
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.5394326216707287E-014
 cutting pot. ispin           1 iatom           2 ilm          15 rms   8.4197090338531255E-014
 cutting pot. ispin           1 iatom           2 ilm          17 rms   3.5137372579155730E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.6296993699392945E-014
 cutting pot. ispin           1 iatom           2 ilm          20 rms   6.0804810842868370E-015
 cutting pot. ispin           1 iatom           2 ilm          22 rms   6.6678241965945762E-015
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.8348815610170182E-014
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.5665379297084193E-014
 cutting pot. ispin           1 iatom           3 ilm           2 rms   5.5351930492957291E-013
 cutting pot. ispin           1 iatom           3 ilm           5 rms   4.8113486060901236E-014
 cutting pot. ispin           1 iatom           3 ilm           6 rms   3.0578004717620165E-013
 cutting pot. ispin           1 iatom           3 ilm          10 rms   6.4443386782394401E-014
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.0423203943109924E-014
 cutting pot. ispin           1 iatom           3 ilm          12 rms   8.2206014853984120E-014
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.0926895979589456E-015
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.2774032551830823E-014
 cutting pot. ispin           1 iatom           3 ilm          19 rms   6.5650447396027744E-015
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.3242188518979265E-014
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.0639643816877152E-012
 cutting pot. ispin           1 iatom           4 ilm           5 rms   6.9472347082002989E-015
 cutting pot. ispin           1 iatom           4 ilm           8 rms   4.3354283549027030E-013
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.4511114176936644E-015
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.1359083660064521E-013
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.4083883352445966E-013
 cutting pot. ispin           1 iatom           4 ilm          17 rms   8.5223819197899933E-016
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.2728532373620370E-015
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.6771184494068973E-014
 cutting pot. ispin           1 iatom           4 ilm          24 rms   4.3878851136836851E-014
 cutting pot. ispin           1 iatom           5 ilm           2 rms   9.2444382897092863E-013
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.5177984672476592E-013
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.5012856047293806E-013
 cutting pot. ispin           1 iatom           5 ilm          10 rms   8.2726276864021811E-014
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.5583604752201210E-015
 cutting pot. ispin           1 iatom           5 ilm          12 rms   6.5925281354809832E-014
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.1390881111362979E-015
 cutting pot. ispin           1 iatom           5 ilm          18 rms   3.0757822166984569E-014
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.6806586336100652E-014
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.1103565091797420E-014
 cutting pot. ispin           1 iatom           6 ilm           3 rms   5.8935445300791755E-013
 cutting pot. ispin           1 iatom           6 ilm           6 rms   6.3195447407378201E-014
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.1853983757740000E-013
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.0623924386203368E-013
 cutting pot. ispin           1 iatom           6 ilm          11 rms   3.0457928365211925E-015
 cutting pot. ispin           1 iatom           6 ilm          13 rms   7.0823405911279844E-014
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.6219555866806797E-014
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.9850675571326877E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   8.0794947473760023E-015
 cutting pot. ispin           1 iatom           6 ilm          20 rms   8.8122228949068171E-015
 cutting pot. ispin           1 iatom           6 ilm          22 rms   5.0443375975850734E-015
 cutting pot. ispin           1 iatom           6 ilm          23 rms   8.3540616295012149E-014
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.1736505375579959E-014
 cutting pot. ispin           1 iatom           7 ilm           4 rms   9.3671898748700471E-013
 cutting pot. ispin           1 iatom           7 ilm           5 rms   4.7478427654013851E-014
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.1396711206816785E-013
 cutting pot. ispin           1 iatom           7 ilm          11 rms   5.4706767982362780E-015
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.0471565293675331E-013
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.2269596668113671E-013
 cutting pot. ispin           1 iatom           7 ilm          17 rms   8.5628397884033350E-016
 cutting pot. ispin           1 iatom           7 ilm          19 rms   6.3338421330437401E-015
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.5915931254955882E-014
 cutting pot. ispin           1 iatom           7 ilm          24 rms   4.1836493347695936E-014
 cutting pot. ispin           1 iatom           8 ilm           4 rms   3.5199813052855926E-013
 cutting pot. ispin           1 iatom           8 ilm           5 rms   5.1677074708027644E-014
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.4562884742646961E-013
 cutting pot. ispin           1 iatom           8 ilm          11 rms   8.6653141202685145E-015
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.2915697091484370E-014
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.0513679243038270E-014
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.4389265914548041E-015
 cutting pot. ispin           1 iatom           8 ilm          19 rms   8.5643878767427230E-015
 cutting pot. ispin           1 iatom           8 ilm          22 rms   6.6589877762257117E-015
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.5743245752140920E-014
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.6266440668774142E-013
 cutting pot. ispin           1 iatom           9 ilm           6 rms   7.2036609614084581E-014
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.4881698808455943E-013
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.4520711597109597E-013
 cutting pot. ispin           1 iatom           9 ilm          11 rms   9.7895954668238997E-015
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.8670711513826468E-014
 cutting pot. ispin           1 iatom           9 ilm          15 rms   6.3003997455296527E-014
 cutting pot. ispin           1 iatom           9 ilm          17 rms   3.5251998903596817E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   8.6700531509018676E-015
 cutting pot. ispin           1 iatom           9 ilm          20 rms   6.8607048361303513E-015
 cutting pot. ispin           1 iatom           9 ilm          22 rms   7.8139153121261417E-015
 cutting pot. ispin           1 iatom           9 ilm          23 rms   4.5729763649332997E-014
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.6475597486940114E-014
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.1099838227766501E-013
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.8249832379451243E-014
 cutting pot. ispin           1 iatom          10 ilm           6 rms   4.3539863855669897E-014
 cutting pot. ispin           1 iatom          10 ilm          10 rms   4.1196270185297980E-014
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.1332895481270692E-014
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.4747455916127574E-014
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.6841271537637463E-015
 cutting pot. ispin           1 iatom          10 ilm          18 rms   5.5861206509740381E-015
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.0623925823806525E-014
 cutting pot. ispin           1 iatom          10 ilm          20 rms   4.8964593691811190E-015
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.7143363114376890E-013
 cutting pot. ispin           1 iatom          11 ilm           5 rms   8.0983628404258917E-014
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.1944306846643108E-013
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.5405756905659251E-014
 cutting pot. ispin           1 iatom          11 ilm          14 rms   2.6696909166544204E-014
 cutting pot. ispin           1 iatom          11 ilm          16 rms   3.6724159553827273E-014
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.3949030690155668E-015
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.7004503546779499E-014
 cutting pot. ispin           1 iatom          11 ilm          22 rms   4.2451608668174168E-015
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.5910115109227066E-014
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.3060762545504509E-013
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.3579174480225244E-013
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.3595450836235708E-014
 cutting pot. ispin           1 iatom          12 ilm          10 rms   5.6509128525541189E-014
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.3380489934334514E-014
 cutting pot. ispin           1 iatom          12 ilm          12 rms   7.0492855143935139E-014
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.6725097139236610E-015
 cutting pot. ispin           1 iatom          12 ilm          18 rms   5.6253438149607251E-015
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.5459121105529811E-014
 cutting pot. ispin           1 iatom          12 ilm          20 rms   4.1527383364637322E-015
 cutting pot. ispin           1 iatom          13 ilm           3 rms   3.2876963778323203E-013
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.1047846575748679E-013
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.4798789192808975E-013
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.3648171941453302E-013
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.7579476046428419E-015
 cutting pot. ispin           1 iatom          13 ilm          13 rms   3.9801735227306933E-014
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.7535242404587583E-015
 cutting pot. ispin           1 iatom          13 ilm          17 rms   3.5874542858917745E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.3415398236787499E-014
 cutting pot. ispin           1 iatom          13 ilm          20 rms   4.1165700996356912E-015
 cutting pot. ispin           1 iatom          13 ilm          22 rms   6.0072927974926909E-015
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.5099074198691096E-014
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.6414754695539050E-014
10.11.2023 12:18:25:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:25:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:25:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:25:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.33098752 p =  -428.60608567

       valence  contribution :  s =    -0.29104480 p =    -0.20838129
                                d =    -1.84870336
                                ns      0.00087669
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.28432595
                                   band energy per atom :   -2.3472527558

     coulomb  contribution :   0   1423.35881350  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00000878
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.35880472

     ex.-cor. contribution :   0   -130.08310776  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146174
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08164602

     eff. pot. contribution     :  -2704.45618416
     total double counting contribution                 :  -1411.17902546

   Total contribution of atom  1 = -3309.46335141
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30049006 p =  -428.54177445

       valence  contribution :  s =    -0.27767647 p =    -0.19175802
                                d =    -1.79163350
                                ns      0.00108914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10224335
                                   band energy per atom :   -2.2599788506

     coulomb  contribution :   0   1422.65380053  1     -0.00010416
                               2      0.00000240  3     -0.00000144
                               4     -0.00000552
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65369182

     ex.-cor. contribution :   0   -130.04629102  1     -0.00007477
                               2     -0.00000570  3     -0.00000136
                               4      0.00163465
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04473820

     eff. pot. contribution     :  -2703.92117740
     total double counting contribution                 :  -1411.31222378

   Total contribution of atom  2 = -3309.41446713
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30048928 p =  -428.54177107

       valence  contribution :  s =    -0.27767633 p =    -0.19175791
                                d =    -1.79162940
                                ns      0.00108914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10223485
                                   band energy per atom :   -2.2599744961

     coulomb  contribution :   0   1422.65368051  1     -0.00010416
                               2      0.00000241  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65357180

     ex.-cor. contribution :   0   -130.04628587  1     -0.00007477
                               2     -0.00000570  3     -0.00000136
                               4      0.00163465
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04473305

     eff. pot. contribution     :  -2703.92107032
     total double counting contribution                 :  -1411.31223157

   Total contribution of atom  3 = -3309.41446642
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30048928 p =  -428.54177107

       valence  contribution :  s =    -0.27767633 p =    -0.19175791
                                d =    -1.79162940
                                ns      0.00108914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10223485
                                   band energy per atom :   -2.2599744961

     coulomb  contribution :   0   1422.65368051  1     -0.00010416
                               2      0.00000241  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65357180

     ex.-cor. contribution :   0   -130.04628587  1     -0.00007477
                               2     -0.00000570  3     -0.00000136
                               4      0.00163465
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04473305

     eff. pot. contribution     :  -2703.92107032
     total double counting contribution                 :  -1411.31223157

   Total contribution of atom  4 = -3309.41446642
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30048928 p =  -428.54177107

       valence  contribution :  s =    -0.27767633 p =    -0.19175791
                                d =    -1.79162940
                                ns      0.00108914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10223485
                                   band energy per atom :   -2.2599744961

     coulomb  contribution :   0   1422.65368051  1     -0.00010416
                               2      0.00000241  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65357180

     ex.-cor. contribution :   0   -130.04628587  1     -0.00007477
                               2     -0.00000570  3     -0.00000136
                               4      0.00163465
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04473305

     eff. pot. contribution     :  -2703.92107032
     total double counting contribution                 :  -1411.31223157

   Total contribution of atom  5 = -3309.41446642
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30049006 p =  -428.54177445

       valence  contribution :  s =    -0.27767647 p =    -0.19175802
                                d =    -1.79163350
                                ns      0.00108914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10224335
                                   band energy per atom :   -2.2599788506

     coulomb  contribution :   0   1422.65380053  1     -0.00010416
                               2      0.00000240  3     -0.00000144
                               4     -0.00000552
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65369182

     ex.-cor. contribution :   0   -130.04629102  1     -0.00007477
                               2     -0.00000570  3     -0.00000136
                               4      0.00163465
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04473820

     eff. pot. contribution     :  -2703.92117740
     total double counting contribution                 :  -1411.31222378

   Total contribution of atom  6 = -3309.41446713
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30048928 p =  -428.54177107

       valence  contribution :  s =    -0.27767633 p =    -0.19175791
                                d =    -1.79162940
                                ns      0.00108914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10223485
                                   band energy per atom :   -2.2599744961

     coulomb  contribution :   0   1422.65368051  1     -0.00010416
                               2      0.00000241  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65357180

     ex.-cor. contribution :   0   -130.04628587  1     -0.00007477
                               2     -0.00000570  3     -0.00000136
                               4      0.00163465
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04473305

     eff. pot. contribution     :  -2703.92107032
     total double counting contribution                 :  -1411.31223157

   Total contribution of atom  7 = -3309.41446642
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30048928 p =  -428.54177107

       valence  contribution :  s =    -0.27767633 p =    -0.19175791
                                d =    -1.79162940
                                ns      0.00108914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10223485
                                   band energy per atom :   -2.2599744961

     coulomb  contribution :   0   1422.65368051  1     -0.00010416
                               2      0.00000241  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65357180

     ex.-cor. contribution :   0   -130.04628587  1     -0.00007477
                               2     -0.00000570  3     -0.00000136
                               4      0.00163465
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04473305

     eff. pot. contribution     :  -2703.92107032
     total double counting contribution                 :  -1411.31223157

   Total contribution of atom  8 = -3309.41446642
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30049006 p =  -428.54177445

       valence  contribution :  s =    -0.27767647 p =    -0.19175802
                                d =    -1.79163350
                                ns      0.00108914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10224335
                                   band energy per atom :   -2.2599788506

     coulomb  contribution :   0   1422.65380053  1     -0.00010416
                               2      0.00000240  3     -0.00000144
                               4     -0.00000552
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65369182

     ex.-cor. contribution :   0   -130.04629102  1     -0.00007477
                               2     -0.00000570  3     -0.00000136
                               4      0.00163465
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04473820

     eff. pot. contribution     :  -2703.92117740
     total double counting contribution                 :  -1411.31222378

   Total contribution of atom  9 = -3309.41446713
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30048928 p =  -428.54177107

       valence  contribution :  s =    -0.27767633 p =    -0.19175791
                                d =    -1.79162940
                                ns      0.00108914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10223485
                                   band energy per atom :   -2.2599744961

     coulomb  contribution :   0   1422.65368051  1     -0.00010416
                               2      0.00000241  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65357180

     ex.-cor. contribution :   0   -130.04628587  1     -0.00007477
                               2     -0.00000570  3     -0.00000136
                               4      0.00163465
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04473305

     eff. pot. contribution     :  -2703.92107032
     total double counting contribution                 :  -1411.31223157

   Total contribution of atom 10 = -3309.41446642
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30048928 p =  -428.54177107

       valence  contribution :  s =    -0.27767633 p =    -0.19175791
                                d =    -1.79162940
                                ns      0.00108914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10223485
                                   band energy per atom :   -2.2599744961

     coulomb  contribution :   0   1422.65368051  1     -0.00010416
                               2      0.00000241  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65357180

     ex.-cor. contribution :   0   -130.04628587  1     -0.00007477
                               2     -0.00000570  3     -0.00000136
                               4      0.00163465
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04473305

     eff. pot. contribution     :  -2703.92107032
     total double counting contribution                 :  -1411.31223157

   Total contribution of atom 11 = -3309.41446642
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30048928 p =  -428.54177107

       valence  contribution :  s =    -0.27767633 p =    -0.19175791
                                d =    -1.79162940
                                ns      0.00108914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10223485
                                   band energy per atom :   -2.2599744961

     coulomb  contribution :   0   1422.65368051  1     -0.00010416
                               2      0.00000241  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65357180

     ex.-cor. contribution :   0   -130.04628587  1     -0.00007477
                               2     -0.00000570  3     -0.00000136
                               4      0.00163465
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04473305

     eff. pot. contribution     :  -2703.92107032
     total double counting contribution                 :  -1411.31223157

   Total contribution of atom 12 = -3309.41446642
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30049006 p =  -428.54177445

       valence  contribution :  s =    -0.27767647 p =    -0.19175802
                                d =    -1.79163350
                                ns      0.00108914
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.10224335
                                   band energy per atom :   -2.2599788506

     coulomb  contribution :   0   1422.65380053  1     -0.00010416
                               2      0.00000240  3     -0.00000144
                               4     -0.00000552
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65369182

     ex.-cor. contribution :   0   -130.04629102  1     -0.00007477
                               2     -0.00000570  3     -0.00000136
                               4      0.00163465
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04473820

     eff. pot. contribution     :  -2703.92117740
     total double counting contribution                 :  -1411.31222378

   Total contribution of atom 13 = -3309.41446713
                                   sum of band energies :  -29.4669641273
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43695126
                                eV  :  -585354.67267145
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:18:25:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            7
10.11.2023 12:18:25:  >>>>>>>>>>>>>>>>>>>>>  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   1061.8702299618071     
 Born           1   1.2416211313625056E-002
 Born           2   1.0045363167485736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1716384105422959     
 Born           1   1.7877940748944172E-002
 Born           2   2.0736650362893601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6066696947231400     
 Born           1   1.6376744159029021E-002
 Born           2   1.8291921109419893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6066970243351482     
 Born           1   1.6376744158960361E-002
 Born           2   1.8291921087053399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2123992297875201     
 Born           1   1.6376744159054085E-002
 Born           2   1.8291921092656762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6066300552243238     
 Born           1   1.7877940748960066E-002
 Born           2   2.0736650366670199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2125058889939018     
 Born           1   1.6376744158959650E-002
 Born           2   1.8291921078686421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2125332186042250     
 Born           1   1.6376744158945085E-002
 Born           2   1.8291921099335285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2125058419981052     
 Born           1   1.7877940748966242E-002
 Born           2   2.0736650349925320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6066696947238079     
 Born           1   1.6376744159029177E-002
 Born           2   1.8291921110362817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2123992297854587     
 Born           1   1.6376744158949727E-002
 Born           2   1.8291921108180193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6066970243434646     
 Born           1   1.6376744159050421E-002
 Born           2   1.8291921113379437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6066300552249282     
 Born           1   1.7877940748961617E-002
 Born           2   2.0736650337288016E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8739111922223     
 Born           1   1.2416211313625056E-002
 Born           2   1.0045363167485736E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5788577983203487     
 Born           1   1.7877940748944172E-002
 Born           2   2.0736650362893601E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6066696947231400     
 Born           1   1.6376744159029021E-002
 Born           2   1.8291921109419893E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6066970243351482     
 Born           1   1.6376744158960361E-002
 Born           2   1.8291921087053399E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2123992297875201     
 Born           1   1.6376744159054085E-002
 Born           2   1.8291921092656762E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6066300552243238     
 Born           1   1.7877940748960066E-002
 Born           2   2.0736650366670199E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2125058889939018     
 Born           1   1.6376744158959650E-002
 Born           2   1.8291921078686421E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2125332186042250     
 Born           1   1.6376744158945085E-002
 Born           2   1.8291921099335285E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2125058419981052     
 Born           1   1.7877940748966242E-002
 Born           2   2.0736650349925320E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6066696947238079     
 Born           1   1.6376744159029177E-002
 Born           2   1.8291921110362817E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2123992297854587     
 Born           1   1.6376744158949727E-002
 Born           2   1.8291921108180193E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6066970243434646     
 Born           1   1.6376744159050421E-002
 Born           2   1.8291921113379437E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6066300552249282     
 Born           1   1.7877940748961617E-002
 Born           2   2.0736650337288016E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.338809753952944     
 Born           1   1.2288724858796646E-002
 Born           2   9.9228987425352759E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1030392824068134     
 Born           1   1.7702788903900046E-002
 Born           2   2.0500039258159247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6004759985743364     
 Born           1   1.6215643329634478E-002
 Born           2   1.8082431992215892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6005032454469896     
 Born           1   1.6215643329556724E-002
 Born           2   1.8082431983672995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2000146528701876     
 Born           1   1.6215643329638336E-002
 Born           2   1.8082431992956571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6004364378074376     
 Born           1   1.7702788903945135E-002
 Born           2   2.0500039242232240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2001210717295017     
 Born           1   1.6215643329547873E-002
 Born           2   1.8082432002324396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2001483186004238     
 Born           1   1.6215643329563385E-002
 Born           2   1.8082431986550603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2001210248628542     
 Born           1   1.7702788903913930E-002
 Born           2   2.0500039223176844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6004759985750034     
 Born           1   1.6215643329654653E-002
 Born           2   1.8082431983136312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2000146528681270     
 Born           1   1.6215643329540702E-002
 Born           2   1.8082432011091831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6005032454552759     
 Born           1   1.6215643329648258E-002
 Born           2   1.8082431997968272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6004364378080451     
 Born           1   1.7702788903924623E-002
 Born           2   2.0500039243160005E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8413106305275     
 Born           1   1.2288724858796646E-002
 Born           2   9.9228987425352759E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5066659208882429     
 Born           1   1.7702788903900046E-002
 Born           2   2.0500039258159247E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6004759985743364     
 Born           1   1.6215643329634478E-002
 Born           2   1.8082431992215892E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6005032454469896     
 Born           1   1.6215643329556724E-002
 Born           2   1.8082431983672995E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2000146528701876     
 Born           1   1.6215643329638336E-002
 Born           2   1.8082431992956571E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6004364378074376     
 Born           1   1.7702788903945135E-002
 Born           2   2.0500039242232240E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2001210717295017     
 Born           1   1.6215643329547873E-002
 Born           2   1.8082432002324396E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2001483186004238     
 Born           1   1.6215643329563385E-002
 Born           2   1.8082431986550603E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2001210248628542     
 Born           1   1.7702788903913930E-002
 Born           2   2.0500039223176844E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6004759985750034     
 Born           1   1.6215643329654653E-002
 Born           2   1.8082431983136312E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2000146528681270     
 Born           1   1.6215643329540702E-002
 Born           2   1.8082432011091831E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6005032454552759     
 Born           1   1.6215643329648258E-002
 Born           2   1.8082431997968272E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6004364378080451     
 Born           1   1.7702788903924623E-002
 Born           2   2.0500039243160005E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.025328894485156     
 Born           1   1.2026953690210276E-002
 Born           2   9.6821819843035267E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9613769168629815     
 Born           1   1.7339939242384233E-002
 Born           2   2.0024533512088240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5880879591890209     
 Born           1   1.5882244045327242E-002
 Born           2   1.7662090927352715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5881150384930356     
 Born           1   1.5882244045232440E-002
 Born           2   1.7662090920508855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1752439696680668     
 Born           1   1.5882244045317920E-002
 Born           2   1.7662090948097453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5880485544020684     
 Born           1   1.7339939242401580E-002
 Born           2   2.0024533530411342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1753499087143968     
 Born           1   1.5882244045209319E-002
 Born           2   1.7662090946438007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1753769880165601     
 Born           1   1.5882244045216258E-002
 Born           2   1.7662090924966518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1753498621033796     
 Born           1   1.7339939242385662E-002
 Born           2   2.0024533515064640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5880879591896861     
 Born           1   1.5882244045314731E-002
 Born           2   1.7662090926562281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1752439696660248     
 Born           1   1.5882244045203883E-002
 Born           2   1.7662090948369104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5881150385012734     
 Born           1   1.5882244045318360E-002
 Born           2   1.7662090929644658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5880485544026710     
 Born           1   1.7339939242395942E-002
 Born           2   2.0024533527261887E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2519809183591     
 Born           1   1.2026953690210276E-002
 Born           2   9.6821819843035267E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3577106491870277     
 Born           1   1.7339939242384233E-002
 Born           2   2.0024533512088240E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5880879591890209     
 Born           1   1.5882244045327242E-002
 Born           2   1.7662090927352715E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5881150384930356     
 Born           1   1.5882244045232440E-002
 Born           2   1.7662090920508855E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1752439696680668     
 Born           1   1.5882244045317920E-002
 Born           2   1.7662090948097453E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5880485544020684     
 Born           1   1.7339939242401580E-002
 Born           2   2.0024533530411342E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1753499087143968     
 Born           1   1.5882244045209319E-002
 Born           2   1.7662090946438007E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1753769880165601     
 Born           1   1.5882244045216258E-002
 Born           2   1.7662090924966518E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1753498621033796     
 Born           1   1.7339939242385662E-002
 Born           2   2.0024533515064640E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5880879591896861     
 Born           1   1.5882244045314731E-002
 Born           2   1.7662090926562281E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1752439696660248     
 Born           1   1.5882244045203883E-002
 Born           2   1.7662090948369104E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5881150385012734     
 Born           1   1.5882244045318360E-002
 Born           2   1.7662090929644658E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5880485544026710     
 Born           1   1.7339939242395942E-002
 Born           2   2.0024533527261887E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.812268729030102     
 Born           1   1.1935010994356184E-002
 Born           2   9.5999448418454411E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9129764067211088     
 Born           1   1.7211752959375479E-002
 Born           2   1.9861145319761089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5818883660238408     
 Born           1   1.5764532708022257E-002
 Born           2   1.7517707534614605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5819153664768493     
 Born           1   1.5764532707944590E-002
 Born           2   1.7517707490672860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1628472311948226     
 Born           1   1.5764532708020612E-002
 Born           2   1.7517707514620758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5818490424050342     
 Born           1   1.7211752959408643E-002
 Born           2   1.9861145330400189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1629529289099958     
 Born           1   1.5764532707972075E-002
 Born           2   1.7517707490017090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1629799293611187     
 Born           1   1.5764532707960424E-002
 Born           2   1.7517707489509335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1629528824285638     
 Born           1   1.7211752959407470E-002
 Born           2   1.9861145316021540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5818883660245020     
 Born           1   1.5764532708044194E-002
 Born           2   1.7517707522248195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1628472311927815     
 Born           1   1.5764532707951941E-002
 Born           2   1.7517707485030875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5819153664850623     
 Born           1   1.5764532708019158E-002
 Born           2   1.7517707512030077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5818490424056288     
 Born           1   1.7211752959376235E-002
 Born           2   1.9861145345879336E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4277736066413     
 Born           1   1.1935010994356184E-002
 Born           2   9.5999448418454411E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3065659018006039     
 Born           1   1.7211752959375479E-002
 Born           2   1.9861145319761089E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5818883660238408     
 Born           1   1.5764532708022257E-002
 Born           2   1.7517707534614605E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5819153664768493     
 Born           1   1.5764532707944590E-002
 Born           2   1.7517707490672860E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1628472311948226     
 Born           1   1.5764532708020612E-002
 Born           2   1.7517707514620758E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5818490424050342     
 Born           1   1.7211752959408643E-002
 Born           2   1.9861145330400189E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1629529289099958     
 Born           1   1.5764532707972075E-002
 Born           2   1.7517707490017090E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1629799293611187     
 Born           1   1.5764532707960424E-002
 Born           2   1.7517707489509335E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1629528824285638     
 Born           1   1.7211752959407470E-002
 Born           2   1.9861145316021540E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5818883660245020     
 Born           1   1.5764532708044194E-002
 Born           2   1.7517707522248195E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1628472311927815     
 Born           1   1.5764532707951941E-002
 Born           2   1.7517707485030875E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5819153664850623     
 Born           1   1.5764532708019158E-002
 Born           2   1.7517707512030077E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5818490424056288     
 Born           1   1.7211752959376235E-002
 Born           2   1.9861145345879336E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.5818883660252210     
 Born           1   1.1958398805868770E-002
 Born           2   9.6279406254661714E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9262612660573426     
 Born           1   1.7242336099835311E-002
 Born           2   1.9916605194048850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5740496018688299     
 Born           1   1.5792831171652155E-002
 Born           2   1.7566712684228944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5740765209784531     
 Born           1   1.5792831171568354E-002
 Born           2   1.7566712684899293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1471720112370667     
 Born           1   1.5792831171649258E-002
 Born           2   1.7566712694532700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5740103926358842     
 Born           1   1.7242336099840088E-002
 Born           2   1.9916605203939115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1472773986553522     
 Born           1   1.5792831171574009E-002
 Born           2   1.7566712698555721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1473043177630755     
 Born           1   1.5792831171580150E-002
 Born           2   1.7566712679263756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1472773523385564     
 Born           1   1.7242336099866959E-002
 Born           2   1.9916605195505740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5740496018694903     
 Born           1   1.5792831171663864E-002
 Born           2   1.7566712672846597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1471720112350301     
 Born           1   1.5792831171568249E-002
 Born           2   1.7566712683006533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5740765209866345     
 Born           1   1.5792831171644834E-002
 Born           2   1.7566712691349334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5740103926364832     
 Born           1   1.7242336099854125E-002
 Born           2   1.9916605220086294E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6564185646662     
 Born           1   1.1958398805868770E-002
 Born           2   9.6279406254661714E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3192581010849631     
 Born           1   1.7242336099835311E-002
 Born           2   1.9916605194048850E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5740496018688299     
 Born           1   1.5792831171652155E-002
 Born           2   1.7566712684228944E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5740765209784531     
 Born           1   1.5792831171568354E-002
 Born           2   1.7566712684899293E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1471720112370667     
 Born           1   1.5792831171649258E-002
 Born           2   1.7566712694532700E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5740103926358842     
 Born           1   1.7242336099840088E-002
 Born           2   1.9916605203939115E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1472773986553522     
 Born           1   1.5792831171574009E-002
 Born           2   1.7566712698555721E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1473043177630755     
 Born           1   1.5792831171580150E-002
 Born           2   1.7566712679263756E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1472773523385564     
 Born           1   1.7242336099866959E-002
 Born           2   1.9916605195505740E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5740496018694903     
 Born           1   1.5792831171663864E-002
 Born           2   1.7566712672846597E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1471720112350301     
 Born           1   1.5792831171568249E-002
 Born           2   1.7566712683006533E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5740765209866345     
 Born           1   1.5792831171644834E-002
 Born           2   1.7566712691349334E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5740103926364832     
 Born           1   1.7242336099854125E-002
 Born           2   1.9916605220086294E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9679651925834958     
 Born           1   1.2001242870076787E-002
 Born           2   9.6790224131818570E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9505536001042274     
 Born           1   1.7298428888668182E-002
 Born           2   2.0017813672889959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5601139710870977     
 Born           1   1.5844726136207351E-002
 Born           2   1.7656141291349089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5601407457044516     
 Born           1   1.5844726136116160E-002
 Born           2   1.7656141255675334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1193048529569651     
 Born           1   1.5844726136209956E-002
 Born           2   1.7656141302977516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5600749653293349     
 Born           1   1.7298428888655303E-002
 Born           2   2.0017813682131935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1194096886097924     
 Born           1   1.5844726136118203E-002
 Born           2   1.7656141251759968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1194364632252336     
 Born           1   1.5844726136123019E-002
 Born           2   1.7656141267272381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1194096425854303     
 Born           1   1.7298428888660979E-002
 Born           2   2.0017813689409981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5601139710877554     
 Born           1   1.5844726136206310E-002
 Born           2   1.7656141268253773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1193048529549463     
 Born           1   1.5844726136125451E-002
 Born           2   1.7656141251164094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5601407457125931     
 Born           1   1.5844726136219643E-002
 Born           2   1.7656141285991629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5600749653299300     
 Born           1   1.7298428888647549E-002
 Born           2   2.0017813697175457E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7444474441670     
 Born           1   1.2001242870076787E-002
 Born           2   9.6790224131818570E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3424861319528674     
 Born           1   1.7298428888668182E-002
 Born           2   2.0017813672889959E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5601139710870977     
 Born           1   1.5844726136207351E-002
 Born           2   1.7656141291349089E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5601407457044516     
 Born           1   1.5844726136116160E-002
 Born           2   1.7656141255675334E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1193048529569651     
 Born           1   1.5844726136209956E-002
 Born           2   1.7656141302977516E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5600749653293349     
 Born           1   1.7298428888655303E-002
 Born           2   2.0017813682131935E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1194096886097924     
 Born           1   1.5844726136118203E-002
 Born           2   1.7656141251759968E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1194364632252336     
 Born           1   1.5844726136123019E-002
 Born           2   1.7656141267272381E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1194096425854303     
 Born           1   1.7298428888660979E-002
 Born           2   2.0017813689409981E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5601139710877554     
 Born           1   1.5844726136206310E-002
 Born           2   1.7656141268253773E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1193048529549463     
 Born           1   1.5844726136125451E-002
 Born           2   1.7656141251164094E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5601407457125931     
 Born           1   1.5844726136219643E-002
 Born           2   1.7656141285991629E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5600749653299300     
 Born           1   1.7298428888647549E-002
 Born           2   2.0017813697175457E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.8137001876507588     
 Born           1   1.2064879374559079E-002
 Born           2   9.7544419313191357E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9865375792886679     
 Born           1   1.7381893852156462E-002
 Born           2   2.0167275481427260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5403587509287622     
 Born           1   1.5921928206073792E-002
 Born           2   1.7788205232152138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5403853209770246     
 Born           1   1.5921928205953811E-002
 Born           2   1.7788205237619942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0798002283262278     
 Born           1   1.5921928206072317E-002
 Born           2   1.7788205226350616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5403200338878285     
 Born           1   1.7381893852133748E-002
 Born           2   2.0167275479902987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0799042815193420     
 Born           1   1.5921928205951109E-002
 Born           2   1.7788205230756973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0799308515656723     
 Born           1   1.5921928205970805E-002
 Born           2   1.7788205214336535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0799042359089617     
 Born           1   1.7381893852142165E-002
 Born           2   2.0167275496641503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5403587509294141     
 Born           1   1.5921928206074645E-002
 Born           2   1.7788205211361416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0798002283242232     
 Born           1   1.5921928205992995E-002
 Born           2   1.7788205219892989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5403853209851031     
 Born           1   1.5921928206087281E-002
 Born           2   1.7788205219577890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5403200338884204     
 Born           1   1.7381893852130365E-002
 Born           2   2.0167275508218021E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8152251129036     
 Born           1   1.2064879374559079E-002
 Born           2   9.7544419313191357E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3769359940455397     
 Born           1   1.7381893852156462E-002
 Born           2   2.0167275481427260E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5403587509287622     
 Born           1   1.5921928206073792E-002
 Born           2   1.7788205232152138E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5403853209770246     
 Born           1   1.5921928205953811E-002
 Born           2   1.7788205237619942E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0798002283262278     
 Born           1   1.5921928206072317E-002
 Born           2   1.7788205226350616E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5403200338878285     
 Born           1   1.7381893852133748E-002
 Born           2   2.0167275479902987E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0799042815193420     
 Born           1   1.5921928205951109E-002
 Born           2   1.7788205230756973E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0799308515656723     
 Born           1   1.5921928205970805E-002
 Born           2   1.7788205214336535E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0799042359089617     
 Born           1   1.7381893852142165E-002
 Born           2   2.0167275496641503E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5403587509294141     
 Born           1   1.5921928206074645E-002
 Born           2   1.7788205211361416E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0798002283242232     
 Born           1   1.5921928205992995E-002
 Born           2   1.7788205219892989E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5403853209851031     
 Born           1   1.5921928206087281E-002
 Born           2   1.7788205219577890E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5403200338884204     
 Born           1   1.7381893852130365E-002
 Born           2   2.0167275508218021E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5399671549438825     
 Born           1   1.2151251306432883E-002
 Born           2   9.8560254508594902E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0352094145220860     
 Born           1   1.7495436822595401E-002
 Born           2   2.0368643122362384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5151761260972947     
 Born           1   1.6026922689877897E-002
 Born           2   1.7966130209885826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5152024358315073     
 Born           1   1.6026922689801056E-002
 Born           2   1.7966130194730075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0294423898649541     
 Born           1   1.6026922689877574E-002
 Born           2   1.7966130202589542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5151377775564914     
 Born           1   1.7495436822602566E-002
 Born           2   2.0368643130314556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0295454451623982     
 Born           1   1.6026922689785238E-002
 Born           2   1.7966130186153996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0295717548946444     
 Born           1   1.6026922689788736E-002
 Born           2   1.7966130209234346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0295454000787938     
 Born           1   1.7495436822601646E-002
 Born           2   2.0368643132705896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5151761260979399     
 Born           1   1.6026922689892149E-002
 Born           2   1.7966130193510097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0294423898629805     
 Born           1   1.6026922689796167E-002
 Born           2   1.7966130199464485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5152024358394991     
 Born           1   1.6026922689909615E-002
 Born           2   1.7966130186201995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5151377775570816     
 Born           1   1.7495436822574942E-002
 Born           2   2.0368643130586982E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0436459488935     
 Born           1   1.2151251306432883E-002
 Born           2   9.8560254508594902E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4236038937117712     
 Born           1   1.7495436822595401E-002
 Born           2   2.0368643122362384E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5151761260972947     
 Born           1   1.6026922689877897E-002
 Born           2   1.7966130209885826E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5152024358315073     
 Born           1   1.6026922689801056E-002
 Born           2   1.7966130194730075E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0294423898649541     
 Born           1   1.6026922689877574E-002
 Born           2   1.7966130202589542E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5151377775564914     
 Born           1   1.7495436822602566E-002
 Born           2   2.0368643130314556E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0295454451623982     
 Born           1   1.6026922689785238E-002
 Born           2   1.7966130186153996E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0295717548946444     
 Born           1   1.6026922689788736E-002
 Born           2   1.7966130209234346E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0295454000787938     
 Born           1   1.7495436822601646E-002
 Born           2   2.0368643132705896E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5151761260979399     
 Born           1   1.6026922689892149E-002
 Born           2   1.7966130193510097E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0294423898629805     
 Born           1   1.6026922689796167E-002
 Born           2   1.7966130199464485E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5152024358394991     
 Born           1   1.6026922689909615E-002
 Born           2   1.7966130186201995E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5151377775570816     
 Born           1   1.7495436822574942E-002
 Born           2   2.0368643130586982E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.034569606449848     
 Born           1   1.2262942121107380E-002
 Born           2   9.9862178087714162E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0978932526813283     
 Born           1   1.7642649334459252E-002
 Born           2   2.0626802264044723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4850569238394056     
 Born           1   1.6163008934248574E-002
 Born           2   1.8194230931936323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4850829229171061     
 Born           1   1.6163008934167902E-002
 Born           2   1.8194230907757639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9692128455529252     
 Born           1   1.6163008934253150E-002
 Born           2   1.8194230928969336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4850190167278345     
 Born           1   1.7642649334467669E-002
 Born           2   2.0626802247013994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9693147066418009     
 Born           1   1.6163008934160148E-002
 Born           2   1.8194230926997270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9693407057174905     
 Born           1   1.6163008934171375E-002
 Born           2   1.8194230910972383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9693146621868411     
 Born           1   1.7642649334469195E-002
 Born           2   2.0626802273733235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4850569238400460     
 Born           1   1.6163008934253410E-002
 Born           2   1.8194230913379637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9692128455509721     
 Born           1   1.6163008934177332E-002
 Born           2   1.8194230902310597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4850829229249984     
 Born           1   1.6163008934244726E-002
 Born           2   1.8194230949284516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4850190167284136     
 Born           1   1.7642649334450790E-002
 Born           2   2.0626802264900910E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6502126336622     
 Born           1   1.2262942121107380E-002
 Born           2   9.9862178087714162E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4838082485661950     
 Born           1   1.7642649334459252E-002
 Born           2   2.0626802264044723E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4850569238394056     
 Born           1   1.6163008934248574E-002
 Born           2   1.8194230931936323E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4850829229171061     
 Born           1   1.6163008934167902E-002
 Born           2   1.8194230907757639E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9692128455529252     
 Born           1   1.6163008934253150E-002
 Born           2   1.8194230928969336E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4850190167278345     
 Born           1   1.7642649334467669E-002
 Born           2   2.0626802247013994E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9693147066418009     
 Born           1   1.6163008934160148E-002
 Born           2   1.8194230926997270E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9693407057174905     
 Born           1   1.6163008934171375E-002
 Born           2   1.8194230910972383E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9693146621868411     
 Born           1   1.7642649334469195E-002
 Born           2   2.0626802273733235E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4850569238400460     
 Born           1   1.6163008934253410E-002
 Born           2   1.8194230913379637E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9692128455509721     
 Born           1   1.6163008934177332E-002
 Born           2   1.8194230902310597E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4850829229249984     
 Born           1   1.6163008934244726E-002
 Born           2   1.8194230949284516E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4850190167284136     
 Born           1   1.7642649334450790E-002
 Born           2   2.0626802264900910E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.246322147949211     
 Born           1   1.2403208370239446E-002
 Born           2   1.0148127449149906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1762474146981328     
 Born           1   1.7828048999383082E-002
 Born           2   2.0947958484579819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4505718371543908     
 Born           1   1.6334337853978729E-002
 Born           2   1.8477987926534964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4505974814847944     
 Born           1   1.6334337853905857E-002
 Born           2   1.8477987912616089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9002528108488104     
 Born           1   1.6334337853984245E-002
 Born           2   1.8477987940565001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4505344363975428     
 Born           1   1.7828048999417572E-002
 Born           2   2.0947958438791044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9003533036891058     
 Born           1   1.6334337853891143E-002
 Born           2   1.8477987894896786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9003789480174307     
 Born           1   1.6334337853905347E-002
 Born           2   1.8477987920472404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9003532599520225     
 Born           1   1.7828048999376636E-002
 Born           2   2.0947958463324524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4505718371550236     
 Born           1   1.6334337853986143E-002
 Born           2   1.8477987911360667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9002528108468919     
 Born           1   1.6334337853889297E-002
 Born           2   1.8477987942450141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4505974814925753     
 Born           1   1.6334337853995268E-002
 Born           2   1.8477987902052588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4505344363981183     
 Born           1   1.7828048999385802E-002
 Born           2   2.0947958461437744E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.8945475344833     
 Born           1   1.2403208370239446E-002
 Born           2   1.0148127449149906E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5591902269557067     
 Born           1   1.7828048999383082E-002
 Born           2   2.0947958484579819E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4505718371543908     
 Born           1   1.6334337853978729E-002
 Born           2   1.8477987926534964E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4505974814847944     
 Born           1   1.6334337853905857E-002
 Born           2   1.8477987912616089E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9002528108488104     
 Born           1   1.6334337853984245E-002
 Born           2   1.8477987940565001E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4505344363975428     
 Born           1   1.7828048999417572E-002
 Born           2   2.0947958438791044E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9003533036891058     
 Born           1   1.6334337853891143E-002
 Born           2   1.8477987894896786E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9003789480174307     
 Born           1   1.6334337853905347E-002
 Born           2   1.8477987920472404E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9003532599520225     
 Born           1   1.7828048999376636E-002
 Born           2   2.0947958463324524E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4505718371550236     
 Born           1   1.6334337853986143E-002
 Born           2   1.8477987911360667E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9002528108468919     
 Born           1   1.6334337853889297E-002
 Born           2   1.8477987942450141E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4505974814925753     
 Born           1   1.6334337853995268E-002
 Born           2   1.8477987902052588E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4505344363981183     
 Born           1   1.7828048999385802E-002
 Born           2   2.0947958461437744E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.149896276030731     
 Born           1   1.2576013043961613E-002
 Born           2   1.0345576119595410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2722507819459494     
 Born           1   1.8057119942931851E-002
 Born           2   2.1339732682487327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4123471340906040     
 Born           1   1.6545949635614572E-002
 Born           2   1.8824132023263034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4123723863978399     
 Born           1   1.6545949635531548E-002
 Born           2   1.8824131997195636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8238146347934636     
 Born           1   1.6545949635609705E-002
 Born           2   1.8824131998185367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4123102957838407     
 Born           1   1.8057119942924804E-002
 Born           2   2.1339732685302519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8239136098355990     
 Born           1   1.6545949635500028E-002
 Born           2   1.8824132016163312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8239388621406913     
 Born           1   1.6545949635514451E-002
 Born           2   1.8824131992833413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8239135668918856     
 Born           1   1.8057119942909608E-002
 Born           2   2.1339732710245721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4123471340912253     
 Born           1   1.6545949635629248E-002
 Born           2   1.8824131992162356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8238146347915762     
 Born           1   1.6545949635519194E-002
 Born           2   1.8824132003085662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4123723864054991     
 Born           1   1.6545949635611873E-002
 Born           2   1.8824132007447096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4123102957844096     
 Born           1   1.8057119942910236E-002
 Born           2   2.1339732708145198E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0676410517649     
 Born           1   1.2576013043961613E-002
 Born           2   1.0345576119595410E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6516915989353373     
 Born           1   1.8057119942931851E-002
 Born           2   2.1339732682487327E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4123471340906040     
 Born           1   1.6545949635614572E-002
 Born           2   1.8824132023263034E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4123723863978399     
 Born           1   1.6545949635531548E-002
 Born           2   1.8824131997195636E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8238146347934636     
 Born           1   1.6545949635609705E-002
 Born           2   1.8824131998185367E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4123102957838407     
 Born           1   1.8057119942924804E-002
 Born           2   2.1339732685302519E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8239136098355990     
 Born           1   1.6545949635500028E-002
 Born           2   1.8824132016163312E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8239388621406913     
 Born           1   1.6545949635514451E-002
 Born           2   1.8824131992833413E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8239135668918856     
 Born           1   1.8057119942909608E-002
 Born           2   2.1339732710245721E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4123471340912253     
 Born           1   1.6545949635629248E-002
 Born           2   1.8824131992162356E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8238146347915762     
 Born           1   1.6545949635519194E-002
 Born           2   1.8824132003085662E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4123723864054991     
 Born           1   1.6545949635611873E-002
 Born           2   1.8824132007447096E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4123102957844096     
 Born           1   1.8057119942910236E-002
 Born           2   2.1339732708145198E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.743190288835518     
 Born           1   1.2786051506381320E-002
 Born           2   1.0583146235440681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3881430675935951     
 Born           1   1.8336342339746372E-002
 Born           2   2.1811252212870392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710327739469332     
 Born           1   1.6803801560650353E-002
 Born           2   1.9240724559954155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710576039581639     
 Born           1   1.6803801560543639E-002
 Born           2   1.9240724549629508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7411980426961540     
 Born           1   1.6803801560645301E-002
 Born           2   1.9240724560374954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3709965449583219     
 Born           1   1.8336342339743336E-002
 Born           2   2.1811252218820158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7412953758639489     
 Born           1   1.6803801560539334E-002
 Born           2   1.9240724548197446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7413202058729373     
 Born           1   1.6803801560542779E-002
 Born           2   1.9240724556846465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7412953337748478     
 Born           1   1.8336342339740064E-002
 Born           2   2.1811252199906211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710327739475425     
 Born           1   1.6803801560652115E-002
 Born           2   1.9240724534717144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7411980426942959     
 Born           1   1.6803801560564251E-002
 Born           2   1.9240724533157390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710576039656797     
 Born           1   1.6803801560666565E-002
 Born           2   1.9240724531096650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3709965449588783     
 Born           1   1.8336342339749158E-002
 Born           2   2.1811252206612110E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4826576901821     
 Born           1   1.2786051506381320E-002
 Born           2   1.0583146235440681E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7634822917660395     
 Born           1   1.8336342339746372E-002
 Born           2   2.1811252212870392E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3710327739469332     
 Born           1   1.6803801560650353E-002
 Born           2   1.9240724559954155E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3710576039581639     
 Born           1   1.6803801560543639E-002
 Born           2   1.9240724549629508E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7411980426961540     
 Born           1   1.6803801560645301E-002
 Born           2   1.9240724560374954E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3709965449583219     
 Born           1   1.8336342339743336E-002
 Born           2   2.1811252218820158E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7412953758639489     
 Born           1   1.6803801560539334E-002
 Born           2   1.9240724548197446E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7413202058729373     
 Born           1   1.6803801560542779E-002
 Born           2   1.9240724556846465E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7412953337748478     
 Born           1   1.8336342339740064E-002
 Born           2   2.1811252199906211E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3710327739475425     
 Born           1   1.6803801560652115E-002
 Born           2   1.9240724534717144E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7411980426942959     
 Born           1   1.6803801560564251E-002
 Born           2   1.9240724533157390E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3710576039656797     
 Born           1   1.6803801560666565E-002
 Born           2   1.9240724531096650E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3709965449588783     
 Born           1   1.8336342339749158E-002
 Born           2   2.1811252206612110E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.051074230998882     
 Born           1   1.3038753794171949E-002
 Born           2   1.0866211869634462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5262688504643842     
 Born           1   1.8673189303416368E-002
 Born           2   2.2373208310468010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3272594138640534     
 Born           1   1.7114765986800496E-002
 Born           2   1.9737208911296453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3272837979906829     
 Born           1   1.7114765986715276E-002
 Born           2   1.9737208879074523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6536641638093341     
 Born           1   1.7114765986809149E-002
 Born           2   1.9737208891986216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3272238320230310     
 Born           1   1.8673189303428418E-002
 Born           2   2.2373208315410431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6537597558034554     
 Born           1   1.7114765986684325E-002
 Born           2   1.9737208895840056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6537841399277342     
 Born           1   1.7114765986696017E-002
 Born           2   1.9737208898336144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6537597146163625     
 Born           1   1.8673189303442968E-002
 Born           2   2.2373208291381184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3272594138646565     
 Born           1   1.7114765986824244E-002
 Born           2   1.9737208881543529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6536641638075196     
 Born           1   1.7114765986720317E-002
 Born           2   1.9737208895659106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3272837979980614     
 Born           1   1.7114765986794650E-002
 Born           2   1.9737208903979084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3272238320235830     
 Born           1   1.8673189303451975E-002
 Born           2   2.2373208306526665E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4638788399071     
 Born           1   1.3038753794171949E-002
 Born           2   1.0866211869634462E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8967856203316611     
 Born           1   1.8673189303416368E-002
 Born           2   2.2373208310468010E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3272594138640534     
 Born           1   1.7114765986800496E-002
 Born           2   1.9737208911296453E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3272837979906829     
 Born           1   1.7114765986715276E-002
 Born           2   1.9737208879074523E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6536641638093341     
 Born           1   1.7114765986809149E-002
 Born           2   1.9737208891986216E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3272238320230310     
 Born           1   1.8673189303428418E-002
 Born           2   2.2373208315410431E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6537597558034554     
 Born           1   1.7114765986684325E-002
 Born           2   1.9737208895840056E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6537841399277342     
 Born           1   1.7114765986696017E-002
 Born           2   1.9737208898336144E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6537597146163625     
 Born           1   1.8673189303442968E-002
 Born           2   2.2373208291381184E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3272594138646565     
 Born           1   1.7114765986824244E-002
 Born           2   1.9737208881543529E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6536641638075196     
 Born           1   1.7114765986720317E-002
 Born           2   1.9737208895659106E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3272837979980614     
 Born           1   1.7114765986794650E-002
 Born           2   1.9737208903979084E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3272238320235830     
 Born           1   1.8673189303451975E-002
 Born           2   2.2373208306526665E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.132035599480467     
 Born           1   1.3340233658954728E-002
 Born           2   1.1200925449005838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6887340604253165     
 Born           1   1.9076051672296840E-002
 Born           2   2.3037828835553904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2815785669755249     
 Born           1   1.7486562248733246E-002
 Born           2   2.0324386169121010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2816024872857277     
 Born           1   1.7486562248621315E-002
 Born           2   2.0324386164139782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5623158686415612     
 Born           1   1.7486562248731734E-002
 Born           2   2.0324386172641662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2815436620840770     
 Born           1   1.9076051672300282E-002
 Born           2   2.3037828829288550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5624096418879914     
 Born           1   1.7486562248615969E-002
 Born           2   2.0324386185884033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5624335621957020     
 Born           1   1.7486562248631043E-002
 Born           2   2.0324386169727130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5624096016379250     
 Born           1   1.9076051672304313E-002
 Born           2   2.3037828831333671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2815785669761182     
 Born           1   1.7486562248747155E-002
 Born           2   2.0324386147700909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5623158686397822     
 Born           1   1.7486562248611785E-002
 Born           2   2.0324386174120080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2816024872929526     
 Born           1   1.7486562248744522E-002
 Born           2   2.0324386176165458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2815436620846179     
 Born           1   1.9076051672304039E-002
 Born           2   2.3037828827166713E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.33288595173315     
 Born           1   1.3340233658954728E-002
 Born           2   1.1200925449005838E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0535074739787573     
 Born           1   1.9076051672296840E-002
 Born           2   2.3037828835553904E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2815785669755249     
 Born           1   1.7486562248733246E-002
 Born           2   2.0324386169121010E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2816024872857277     
 Born           1   1.7486562248621315E-002
 Born           2   2.0324386164139782E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5623158686415612     
 Born           1   1.7486562248731734E-002
 Born           2   2.0324386172641662E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2815436620840770     
 Born           1   1.9076051672300282E-002
 Born           2   2.3037828829288550E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5624096418879914     
 Born           1   1.7486562248615969E-002
 Born           2   2.0324386185884033E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5624335621957020     
 Born           1   1.7486562248631043E-002
 Born           2   2.0324386169727130E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5624096016379250     
 Born           1   1.9076051672304313E-002
 Born           2   2.3037828831333671E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2815785669761182     
 Born           1   1.7486562248747155E-002
 Born           2   2.0324386147700909E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5623158686397822     
 Born           1   1.7486562248611785E-002
 Born           2   2.0324386174120080E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2816024872929526     
 Born           1   1.7486562248744522E-002
 Born           2   2.0324386176165458E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2815436620846179     
 Born           1   1.9076051672304039E-002
 Born           2   2.3037828827166713E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.085829004283813     
 Born           1   1.3697132428560891E-002
 Born           2   1.1594112185742752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8767185813740248     
 Born           1   1.9554021894957294E-002
 Born           2   2.3818671499405296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2343777577999018     
 Born           1   1.7927559269171341E-002
 Born           2   2.1014233342701988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2344011999806921     
 Born           1   1.7927559269059496E-002
 Born           2   2.1014233350998818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4739420126462823     
 Born           1   1.7927559269163694E-002
 Born           2   2.1014233333847160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2401885230072676     
 Born           1   1.9554021894938319E-002
 Born           2   2.3818671512215392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4680200027992738     
 Born           1   1.7927559269079168E-002
 Born           2   2.1014233347384186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4739420126420182     
 Born           1   1.7927559269045636E-002
 Born           2   2.1014233330658342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4680199635119306     
 Born           1   1.9554021894929545E-002
 Born           2   2.3818671503643216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2343777578004773     
 Born           1   1.7927559269189701E-002
 Born           2   2.1014233347572516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4739420126468188     
 Born           1   1.7927559269061658E-002
 Born           2   2.1014233324204540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2344011999877731     
 Born           1   1.7927559269174342E-002
 Born           2   2.1014233340835704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2401885230079035     
 Born           1   1.9554021894943280E-002
 Born           2   2.3818671498025249E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.39036908775859     
 Born           1   1.3697132428560891E-002
 Born           2   1.1594112185742752E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2345109978113005     
 Born           1   1.9554021894957294E-002
 Born           2   2.3818671499405296E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2343777577999018     
 Born           1   1.7927559269171341E-002
 Born           2   2.1014233342701988E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2344011999806921     
 Born           1   1.7927559269059496E-002
 Born           2   2.1014233350998818E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4739420126462823     
 Born           1   1.7927559269163694E-002
 Born           2   2.1014233333847160E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2401885230072676     
 Born           1   1.9554021894938319E-002
 Born           2   2.3818671512215392E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4680200027992738     
 Born           1   1.7927559269079168E-002
 Born           2   2.1014233347384186E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4739420126420182     
 Born           1   1.7927559269045636E-002
 Born           2   2.1014233330658342E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4680199635119306     
 Born           1   1.9554021894929545E-002
 Born           2   2.3818671503643216E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2343777578004773     
 Born           1   1.7927559269189701E-002
 Born           2   2.1014233347572516E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4739420126468188     
 Born           1   1.7927559269061658E-002
 Born           2   2.1014233324204540E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2344011999877731     
 Born           1   1.7927559269174342E-002
 Born           2   2.1014233340835704E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2401885230079035     
 Born           1   1.9554021894943280E-002
 Born           2   2.3818671498025249E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.056854330776428     
 Born           1   1.4116270020902329E-002
 Born           2   1.2052988560888209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0892072399491468     
 Born           1   2.0116421471503734E-002
 Born           2   2.4730078628870212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2508423491368936     
 Born           1   1.8446342684439961E-002
 Born           2   2.1819422113364000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1857852650182874     
 Born           1   1.8446342684332203E-002
 Born           2   2.1819422107133825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5082757712702719     
 Born           1   1.8446342684447770E-002
 Born           2   2.1819422113509323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2574334808839933     
 Born           1   2.0116421471519805E-002
 Born           2   2.4730078621673911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3708015088240675     
 Born           1   1.8446342684362245E-002
 Born           2   2.1819422083039959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5082757712659349     
 Born           1   1.8446342684330975E-002
 Born           2   2.1819422112049560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3708014705207914     
 Born           1   2.0116421471500483E-002
 Born           2   2.4730078637961467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2508423491374092     
 Born           1   1.8446342684477247E-002
 Born           2   2.1819422097169231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5082757712708670     
 Born           1   1.8446342684340859E-002
 Born           2   2.1819422085217020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1857852650252014     
 Born           1   1.8446342684447205E-002
 Born           2   2.1819422124462428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2574334808846421     
 Born           1   2.0116421471505035E-002
 Born           2   2.4730078637800687E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.89104108208187     
 Born           1   1.4116270020902329E-002
 Born           2   1.2052988560888209E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4382999965943535     
 Born           1   2.0116421471503734E-002
 Born           2   2.4730078628870212E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2508423491368936     
 Born           1   1.8446342684439961E-002
 Born           2   2.1819422113364000E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1857852650182874     
 Born           1   1.8446342684332203E-002
 Born           2   2.1819422107133825E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5082757712702719     
 Born           1   1.8446342684447770E-002
 Born           2   2.1819422113509323E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2574334808839933     
 Born           1   2.0116421471519805E-002
 Born           2   2.4730078621673911E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3708015088240675     
 Born           1   1.8446342684362245E-002
 Born           2   2.1819422083039959E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5082757712659349     
 Born           1   1.8446342684330975E-002
 Born           2   2.1819422112049560E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3708014705207914     
 Born           1   2.0116421471500483E-002
 Born           2   2.4730078637961467E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2508423491374092     
 Born           1   1.8446342684477247E-002
 Born           2   2.1819422097169231E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5082757712708670     
 Born           1   1.8446342684340859E-002
 Born           2   2.1819422085217020E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1857852650252014     
 Born           1   1.8446342684447205E-002
 Born           2   2.1819422124462428E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2574334808846421     
 Born           1   2.0116421471505035E-002
 Born           2   2.4730078637800687E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.220422011966736     
 Born           1   1.4603961832383239E-002
 Born           2   1.2584568607911964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3208684896723035     
 Born           1   2.0771886659096225E-002
 Born           2   2.5786031654072176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2727391863456394     
 Born           1   1.9050876118360881E-002
 Born           2   2.2752308238891325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2043845334789673     
 Born           1   1.9050876118251101E-002
 Born           2   2.2752308216762857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5522518238316465     
 Born           1   1.9050876118362075E-002
 Born           2   2.2752308213054351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2795127070418251     
 Born           1   2.0771886659108851E-002
 Born           2   2.5786031657135853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2700993939621563     
 Born           1   1.9050876118238261E-002
 Born           2   2.2752308213609692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5522518238272029     
 Born           1   1.9050876118227450E-002
 Born           2   2.2752308243216432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2700993566675276     
 Born           1   2.0771886659116019E-002
 Born           2   2.5786031643270669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2727391863461688     
 Born           1   1.9050876118355972E-002
 Born           2   2.2752308225050255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5522518238323109     
 Born           1   1.9050876118222926E-002
 Born           2   2.2752308244501723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2043845334894683     
 Born           1   1.9050876118355018E-002
 Born           2   2.2752308228301184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2795127070424832     
 Born           1   2.0771886659110526E-002
 Born           2   2.5786031658842082E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.00826051512320     
 Born           1   1.4603961832383239E-002
 Born           2   1.2584568607911964E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6588519110208759     
 Born           1   2.0771886659096225E-002
 Born           2   2.5786031654072176E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2727391863456394     
 Born           1   1.9050876118360881E-002
 Born           2   2.2752308238891325E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2043845334789673     
 Born           1   1.9050876118251101E-002
 Born           2   2.2752308216762857E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5522518238316465     
 Born           1   1.9050876118362075E-002
 Born           2   2.2752308213054351E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2795127070418251     
 Born           1   2.0771886659108851E-002
 Born           2   2.5786031657135853E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2700993939621563     
 Born           1   1.9050876118238261E-002
 Born           2   2.2752308213609692E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5522518238272029     
 Born           1   1.9050876118227450E-002
 Born           2   2.2752308243216432E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2700993566675276     
 Born           1   2.0771886659116019E-002
 Born           2   2.5786031643270669E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2727391863461688     
 Born           1   1.9050876118355972E-002
 Born           2   2.2752308225050255E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5522518238323109     
 Born           1   1.9050876118222926E-002
 Born           2   2.2752308244501723E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2043845334894683     
 Born           1   1.9050876118355018E-002
 Born           2   2.2752308228301184E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2795127070424832     
 Born           1   2.0771886659110526E-002
 Born           2   2.5786031658842082E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.731813752200587     
 Born           1   1.5164789161326632E-002
 Born           2   1.3194548349189626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5590455422355811     
 Born           1   2.1526735123009528E-002
 Born           2   2.6998005475077363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2995680494930055     
 Born           1   1.9747001507009327E-002
 Born           2   2.3823037905300561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2312654929560836     
 Born           1   1.9747001506873731E-002
 Born           2   2.3823037906155346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6061195559375872     
 Born           1   1.9747001507023493E-002
 Born           2   2.3823037885166486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3065515897353857     
 Born           1   2.1526735123000414E-002
 Born           2   2.6998005462662174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1818044768711422     
 Born           1   1.9747001506878335E-002
 Born           2   2.3823037906634055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6061195559330352     
 Born           1   1.9747001506878695E-002
 Born           2   2.3823037898669509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1818035377806355     
 Born           1   2.1526735123006274E-002
 Born           2   2.6998005480369320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2995680494935464     
 Born           1   1.9747001507024600E-002
 Born           2   2.3823037894797684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6061195559383261     
 Born           1   1.9747001506889284E-002
 Born           2   2.3823037893528866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2312654929668163     
 Born           1   1.9747001507015968E-002
 Born           2   2.3823037882149412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3065515897360589     
 Born           1   2.1526735122996906E-002
 Born           2   2.6998005480020380E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.78429066865829     
 Born           1   1.5164789161326632E-002
 Born           2   1.3194548349189626E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8826023642397534     
 Born           1   2.1526735123009528E-002
 Born           2   2.6998005475077363E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2995680494930055     
 Born           1   1.9747001507009327E-002
 Born           2   2.3823037905300561E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2312654929560836     
 Born           1   1.9747001506873731E-002
 Born           2   2.3823037906155346E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6061195559375872     
 Born           1   1.9747001507023493E-002
 Born           2   2.3823037885166486E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3065515897353857     
 Born           1   2.1526735123000414E-002
 Born           2   2.6998005462662174E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1818044768711422     
 Born           1   1.9747001506878335E-002
 Born           2   2.3823037906634055E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6061195559330352     
 Born           1   1.9747001506878695E-002
 Born           2   2.3823037898669509E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1818035377806355     
 Born           1   2.1526735123006274E-002
 Born           2   2.6998005480369320E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2995680494935464     
 Born           1   1.9747001507024600E-002
 Born           2   2.3823037894797684E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6061195559383261     
 Born           1   1.9747001506889284E-002
 Born           2   2.3823037893528866E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2312654929668163     
 Born           1   1.9747001507015968E-002
 Born           2   2.3823037882149412E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3065515897360589     
 Born           1   2.1526735122996906E-002
 Born           2   2.6998005480020380E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.627843682354989     
 Born           1   1.5799541096084852E-002
 Born           2   1.3885381658608385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7807877762913167     
 Born           1   2.2382246104971346E-002
 Born           2   2.8371273881372120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3309186043410488     
 Born           1   2.0535940236138400E-002
 Born           2   2.5036286697088378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2625839594705499     
 Born           1   2.0535940235998723E-002
 Born           2   2.5036286664670146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6690579702332933     
 Born           1   2.0535940236143295E-002
 Born           2   2.5036286680284833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3381394666452633     
 Born           1   2.2382246104992252E-002
 Born           2   2.8371273852956079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2428942456633205     
 Born           1   2.0535940235989543E-002
 Born           2   2.5036286690821249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6690579702286037     
 Born           1   2.0535940236020445E-002
 Born           2   2.5036286651648712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2428930582648690     
 Born           1   2.2382246104983249E-002
 Born           2   2.8371273877939062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3309186043416026     
 Born           1   2.0535940236145297E-002
 Born           2   2.5036286688390460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6690579702341051     
 Born           1   2.0535940236014804E-002
 Born           2   2.5036286671056294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2625839594815478     
 Born           1   2.0535940236159195E-002
 Born           2   2.5036286677481889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3381394666459570     
 Born           1   2.2382246104986459E-002
 Born           2   2.8371273865676996E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.06209933380603     
 Born           1   1.5799541096084852E-002
 Born           2   1.3885381658608385E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0855891846230232     
 Born           1   2.2382246104971346E-002
 Born           2   2.8371273881372120E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3309186043410488     
 Born           1   2.0535940236138400E-002
 Born           2   2.5036286697088378E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2625839594705499     
 Born           1   2.0535940235998723E-002
 Born           2   2.5036286664670146E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6690579702332933     
 Born           1   2.0535940236143295E-002
 Born           2   2.5036286680284833E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3381394666452633     
 Born           1   2.2382246104992252E-002
 Born           2   2.8371273852956079E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2428942456633205     
 Born           1   2.0535940235989543E-002
 Born           2   2.5036286690821249E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6690579702286037     
 Born           1   2.0535940236020445E-002
 Born           2   2.5036286651648712E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2428930582648690     
 Born           1   2.2382246104983249E-002
 Born           2   2.8371273877939062E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3309186043416026     
 Born           1   2.0535940236145297E-002
 Born           2   2.5036286688390460E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6690579702341051     
 Born           1   2.0535940236014804E-002
 Born           2   2.5036286671056294E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2625839594815478     
 Born           1   2.0535940236159195E-002
 Born           2   2.5036286677481889E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3381394666459570     
 Born           1   2.2382246104986459E-002
 Born           2   2.8371273865676996E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.836984015387028     
 Born           1   1.6502044752847517E-002
 Born           2   1.4653236740399877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2822408445445967     
 Born           1   2.3330484236419553E-002
 Born           2   2.9899067334047558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3655242195828419     
 Born           1   2.1410453978697452E-002
 Born           2   2.6386102497306189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2971085066412424     
 Born           1   2.1410453978526246E-002
 Born           2   2.6386102510340685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385304714321688     
 Born           1   2.1410453978690687E-002
 Born           2   2.6386102502545624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3730063747362267     
 Born           1   2.3330484236442198E-002
 Born           2   2.9899067323597549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3102494123999753     
 Born           1   2.1410453978529996E-002
 Born           2   2.6386102511450007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385304714273380     
 Born           1   2.1410453978545952E-002
 Born           2   2.6386102514253198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3102479513964589     
 Born           1   2.3330484236411018E-002
 Born           2   2.9899067349032275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3655242195834143     
 Born           1   2.1410453978686243E-002
 Born           2   2.6386102513080511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385304714330658     
 Born           1   2.1410453978533587E-002
 Born           2   2.6386102503361503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2971085066525179     
 Born           1   2.1410453978690597E-002
 Born           2   2.6386102513199218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3730063747369301     
 Born           1   2.3330484236437295E-002
 Born           2   2.9899067327562683E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.39861542588369     
 Born           1   1.6502044752847517E-002
 Born           2   1.4653236740399877E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2822408445445967     
 Born           1   2.3330484236419553E-002
 Born           2   2.9899067334047558E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3655242195828419     
 Born           1   2.1410453978697452E-002
 Born           2   2.6386102497306189E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2971085066412424     
 Born           1   2.1410453978526246E-002
 Born           2   2.6386102510340685E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7385304714321688     
 Born           1   2.1410453978690687E-002
 Born           2   2.6386102502545624E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3730063747362267     
 Born           1   2.3330484236442198E-002
 Born           2   2.9899067323597549E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3102494123999753     
 Born           1   2.1410453978529996E-002
 Born           2   2.6386102511450007E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7385304714273380     
 Born           1   2.1410453978545952E-002
 Born           2   2.6386102514253198E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3102479513964589     
 Born           1   2.3330484236411018E-002
 Born           2   2.9899067349032275E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3655242195834143     
 Born           1   2.1410453978686243E-002
 Born           2   2.6386102513080511E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7385304714330658     
 Born           1   2.1410453978533587E-002
 Born           2   2.6386102503361503E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2971085066525179     
 Born           1   2.1410453978690597E-002
 Born           2   2.6386102513199218E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3730063747369301     
 Born           1   2.3330484236437295E-002
 Born           2   2.9899067327562683E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.109367510044429     
 Born           1   1.7254833708634371E-002
 Born           2   1.5483705505325090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8973401288603089     
 Born           1   2.4348591527264790E-002
 Born           2   3.1554317146087945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4008684733602124     
 Born           1   2.2349593668409322E-002
 Born           2   2.7848616625138247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3323903458433457     
 Born           1   2.2349593668254623E-002
 Born           2   2.7848616610558387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8094961735938231     
 Born           1   2.2349593668396100E-002
 Born           2   2.7848616631613522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4086278509603378     
 Born           1   2.4348591527267316E-002
 Born           2   3.1554317140812346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3792760757734559     
 Born           1   2.2349593668257152E-002
 Born           2   2.7848616626404720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8094961735888511     
 Born           1   2.2349593668237452E-002
 Born           2   2.7848616622371990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3792743181666021     
 Born           1   2.4348591527252321E-002
 Born           2   3.1554317152866106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4008684733607910     
 Born           1   2.2349593668411813E-002
 Born           2   2.7848616630353998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8094961735948223     
 Born           1   2.2349593668231159E-002
 Born           2   2.7848616639115297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3323903458549129     
 Born           1   2.2349593668411015E-002
 Born           2   2.7848616626022827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4086278509610599     
 Born           1   2.4348591527259763E-002
 Born           2   3.1554317171729178E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.97528899673387     
 Born           1   1.7254833708634371E-002
 Born           2   1.5483705505325090E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8973401288603089     
 Born           1   2.4348591527264790E-002
 Born           2   3.1554317146087945E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4008684733602124     
 Born           1   2.2349593668409322E-002
 Born           2   2.7848616625138247E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3323903458433457     
 Born           1   2.2349593668254623E-002
 Born           2   2.7848616610558387E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8094961735938231     
 Born           1   2.2349593668396100E-002
 Born           2   2.7848616631613522E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4086278509603378     
 Born           1   2.4348591527267316E-002
 Born           2   3.1554317140812346E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3792760757734559     
 Born           1   2.2349593668257152E-002
 Born           2   2.7848616626404720E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8094961735888511     
 Born           1   2.2349593668237452E-002
 Born           2   2.7848616622371990E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3792743181666021     
 Born           1   2.4348591527252321E-002
 Born           2   3.1554317152866106E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4008684733607910     
 Born           1   2.2349593668411813E-002
 Born           2   2.7848616630353998E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8094961735948223     
 Born           1   2.2349593668231159E-002
 Born           2   2.7848616639115297E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3323903458549129     
 Born           1   2.2349593668411015E-002
 Born           2   2.7848616626022827E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4086278509610599     
 Born           1   2.4348591527259763E-002
 Born           2   3.1554317171729178E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.004046307841051     
 Born           1   1.8024362791485671E-002
 Born           2   1.6346813257995434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5609703398655830     
 Born           1   2.5392431921340809E-002
 Born           2   3.3279965755705764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4328299386149856     
 Born           1   2.3312846121785316E-002
 Born           2   2.9373485763374005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3644152330730233     
 Born           1   2.3312846121619862E-002
 Born           2   2.9373485734714435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8736976608210139     
 Born           1   2.3312846121794593E-002
 Born           2   2.9373485751071739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4408679074594777     
 Born           1   2.5392431921326272E-002
 Born           2   3.3279965763366486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4424175260674783     
 Born           1   2.3312846121630943E-002
 Born           2   2.9373485748030579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8736976608158731     
 Born           1   2.3312846121625996E-002
 Born           2   2.9373485766564497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4424154549475565     
 Born           1   2.5392431921332118E-002
 Born           2   3.3279965764958942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4328299386155705     
 Born           1   2.3312846121786624E-002
 Born           2   2.9373485764726273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8736976608220992     
 Born           1   2.3312846121613010E-002
 Born           2   2.9373485749512016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3644152330848525     
 Born           1   2.3312846121790371E-002
 Born           2   2.9373485747781680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4408679074602091     
 Born           1   2.5392431921345993E-002
 Born           2   3.3279965757439431E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.55463388934243     
 Born           1   1.8024362791485671E-002
 Born           2   1.6346813257995434E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5609703398655830     
 Born           1   2.5392431921340809E-002
 Born           2   3.3279965755705764E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4328299386149856     
 Born           1   2.3312846121785316E-002
 Born           2   2.9373485763374005E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3644152330730233     
 Born           1   2.3312846121619862E-002
 Born           2   2.9373485734714435E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8736976608210139     
 Born           1   2.3312846121794593E-002
 Born           2   2.9373485751071739E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4408679074594777     
 Born           1   2.5392431921326272E-002
 Born           2   3.3279965763366486E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4424175260674783     
 Born           1   2.3312846121630943E-002
 Born           2   2.9373485748030579E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8736976608158731     
 Born           1   2.3312846121625996E-002
 Born           2   2.9373485766564497E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4424154549475565     
 Born           1   2.5392431921332118E-002
 Born           2   3.3279965764958942E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4328299386155705     
 Born           1   2.3312846121786624E-002
 Born           2   2.9373485764726273E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8736976608220992     
 Born           1   2.3312846121613010E-002
 Born           2   2.9373485749512016E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3644152330848525     
 Born           1   2.3312846121790371E-002
 Born           2   2.9373485747781680E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4408679074602091     
 Born           1   2.5392431921345993E-002
 Born           2   3.3279965757439431E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.035001166887248     
 Born           1   1.8758015875079092E-002
 Born           2   1.7193347580000917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2316059692297951     
 Born           1   2.6392430988761345E-002
 Born           2   3.4981550755711547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4556264517379565     
 Born           1   2.4236287866732934E-002
 Born           2   3.0877335946853109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3875458871212687     
 Born           1   2.4236287866559274E-002
 Born           2   3.0877335949990411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9195485289232836     
 Born           1   2.4236287866732639E-002
 Born           2   3.0877335955189370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4639223043200245     
 Born           1   2.6392430988763125E-002
 Born           2   3.4981550749495274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4890316540032531     
 Born           1   2.4236287866554334E-002
 Born           2   3.0877335948095476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9195485289179874     
 Born           1   2.4236287866554011E-002
 Born           2   3.0877335950159106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4890292636477689     
 Born           1   2.6392430988749827E-002
 Born           2   3.4981550757128078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4556264517385364     
 Born           1   2.4236287866728327E-002
 Born           2   3.0877335954863161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9195485289244552     
 Born           1   2.4236287866550004E-002
 Born           2   3.0877335939110991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3875458871332929     
 Born           1   2.4236287866739360E-002
 Born           2   3.0877335932055654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4639223043207519     
 Born           1   2.6392430988761029E-002
 Born           2   3.4981550756611666E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.57057060682996     
 Born           1   1.8758015875079092E-002
 Born           2   1.7193347580000917E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2316059692297951     
 Born           1   2.6392430988761345E-002
 Born           2   3.4981550755711547E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4556264517379565     
 Born           1   2.4236287866732934E-002
 Born           2   3.0877335946853109E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3875458871212687     
 Born           1   2.4236287866559274E-002
 Born           2   3.0877335949990411E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9195485289232836     
 Born           1   2.4236287866732639E-002
 Born           2   3.0877335955189370E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4639223043200245     
 Born           1   2.6392430988763125E-002
 Born           2   3.4981550749495274E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4890316540032531     
 Born           1   2.4236287866554334E-002
 Born           2   3.0877335948095476E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9195485289179874     
 Born           1   2.4236287866554011E-002
 Born           2   3.0877335950159106E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4890292636477689     
 Born           1   2.6392430988749827E-002
 Born           2   3.4981550757128078E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4556264517385364     
 Born           1   2.4236287866728327E-002
 Born           2   3.0877335954863161E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9195485289244552     
 Born           1   2.4236287866550004E-002
 Born           2   3.0877335939110991E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3875458871332929     
 Born           1   2.4236287866739360E-002
 Born           2   3.0877335932055654E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4639223043207519     
 Born           1   2.6392430988761029E-002
 Born           2   3.4981550756611666E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.454997630978490     
 Born           1   1.9387029492230944E-002
 Born           2   1.7956480190464278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8453025013632018     
 Born           1   2.7256903634250186E-002
 Born           2   3.6529481403315095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4624628070702732     
 Born           1   2.5035612274165935E-002
 Born           2   3.2245756865395309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3951489856295280     
 Born           1   2.5035612273980705E-002
 Born           2   3.2245756854284811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9334302174376825     
 Born           1   2.5035612274153161E-002
 Born           2   3.2245756868922347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4709676867313815     
 Born           1   2.7256903634252972E-002
 Born           2   3.6529481410875799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5065565130333640     
 Born           1   2.5035612273969325E-002
 Born           2   3.2245756866338673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9334302174322611     
 Born           1   2.5035612273972951E-002
 Born           2   3.2245756858734120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5065538142286945     
 Born           1   2.7256903634265816E-002
 Born           2   3.6529481400982353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4624628070708359     
 Born           1   2.5035612274151429E-002
 Born           2   3.2245756863306729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9334302174389153     
 Born           1   2.5035612273975012E-002
 Born           2   3.2245756873109597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3951489856416299     
 Born           1   2.5035612274155260E-002
 Born           2   3.2245756863046012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4709676867320964     
 Born           1   2.7256903634260334E-002
 Born           2   3.6529481401046713E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.45207433938083     
 Born           1   1.9387029492230944E-002
 Born           2   1.7956480190464278E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8453025013632018     
 Born           1   2.7256903634250186E-002
 Born           2   3.6529481403315095E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4624628070702732     
 Born           1   2.5035612274165935E-002
 Born           2   3.2245756865395309E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3951489856295280     
 Born           1   2.5035612273980705E-002
 Born           2   3.2245756854284811E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9334302174376825     
 Born           1   2.5035612274153161E-002
 Born           2   3.2245756868922347E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4709676867313815     
 Born           1   2.7256903634252972E-002
 Born           2   3.6529481410875799E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5065565130333640     
 Born           1   2.5035612273969325E-002
 Born           2   3.2245756866338673E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9334302174322611     
 Born           1   2.5035612273972951E-002
 Born           2   3.2245756858734120E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5065538142286945     
 Born           1   2.7256903634265816E-002
 Born           2   3.6529481400982353E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4624628070708359     
 Born           1   2.5035612274151429E-002
 Born           2   3.2245756863306729E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9334302174389153     
 Born           1   2.5035612273975012E-002
 Born           2   3.2245756873109597E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3951489856416299     
 Born           1   2.5035612274155260E-002
 Born           2   3.2245756863046012E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4709676867320964     
 Born           1   2.7256903634260334E-002
 Born           2   3.6529481401046713E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.262075500695936     
 Born           1   1.9839522959528212E-002
 Born           2   1.8563108312238354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3260024307817613     
 Born           1   2.7888486380469740E-002
 Born           2   3.7779608900951258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4471922013831384     
 Born           1   2.5621203591727957E-002
 Born           2   3.3351444830629857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3812109647042892     
 Born           1   2.5621203591542741E-002
 Born           2   3.3351444824274691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9030203822316718     
 Born           1   2.5621203591729098E-002
 Born           2   3.3351444825479009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4558285127646364     
 Born           1   2.7888486380460164E-002
 Born           2   3.7779608914739986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4835457145026920     
 Born           1   2.5621203591537075E-002
 Born           2   3.3351444831304000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9030203822261740     
 Born           1   2.5621203591533599E-002
 Born           2   3.3351444849388648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4835427377786763     
 Born           1   2.7888486380460563E-002
 Born           2   3.7779608913622566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4471922013836704     
 Born           1   2.5621203591728706E-002
 Born           2   3.3351444829330983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9030203822329543     
 Born           1   2.5621203591544104E-002
 Born           2   3.3351444835961936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3812109647163333     
 Born           1   2.5621203591736086E-002
 Born           2   3.3351444821629007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4558285127653234     
 Born           1   2.7888486380456608E-002
 Born           2   3.7779608907242755E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.20356237156000     
 Born           1   1.9839522959528212E-002
 Born           2   1.8563108312238354E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3260024307817613     
 Born           1   2.7888486380469740E-002
 Born           2   3.7779608900951258E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4471922013831384     
 Born           1   2.5621203591727957E-002
 Born           2   3.3351444830629857E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3812109647042892     
 Born           1   2.5621203591542741E-002
 Born           2   3.3351444824274691E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9030203822316718     
 Born           1   2.5621203591729098E-002
 Born           2   3.3351444825479009E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4558285127646364     
 Born           1   2.7888486380460164E-002
 Born           2   3.7779608914739986E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4835457145026920     
 Born           1   2.5621203591537075E-002
 Born           2   3.3351444831304000E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9030203822261740     
 Born           1   2.5621203591533599E-002
 Born           2   3.3351444849388648E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4835427377786763     
 Born           1   2.7888486380460563E-002
 Born           2   3.7779608913622566E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4471922013836704     
 Born           1   2.5621203591728706E-002
 Born           2   3.3351444829330983E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9030203822329543     
 Born           1   2.5621203591544104E-002
 Born           2   3.3351444835961936E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3812109647163333     
 Born           1   2.5621203591736086E-002
 Born           2   3.3351444821629007E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4558285127653234     
 Born           1   2.7888486380456608E-002
 Born           2   3.7779608907242755E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.512695985533369     
 Born           1   2.0062889836839255E-002
 Born           2   1.8955026002986718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6095403946536688     
 Born           1   2.8213359911475264E-002
 Born           2   3.8613243089261859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4067058350825201     
 Born           1   2.5924990441884375E-002
 Born           2   3.4089523568443475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3426673156254525     
 Born           1   2.5924990441688653E-002
 Born           2   3.4089523564336395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8220812594605542     
 Born           1   2.5924990441885627E-002
 Born           2   3.4089523560247401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4153758160110801     
 Born           1   2.8213359911486210E-002
 Born           2   3.8613243075573875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4140666689804400     
 Born           1   2.5924990441684479E-002
 Born           2   3.4089523560633743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8220812594550262     
 Born           1   2.5924990441666070E-002
 Born           2   3.4089523580092766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4140634630845446     
 Born           1   2.8213359911496289E-002
 Born           2   3.8613243078442782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4067058350830086     
 Born           1   2.5924990441886665E-002
 Born           2   3.4089523563566740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8220812594618536     
 Born           1   2.5924990441677433E-002
 Born           2   3.4089523553059703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3426673156372724     
 Born           1   2.5924990441866157E-002
 Born           2   3.4089523569824396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4153758160117258     
 Born           1   2.8213359911488829E-002
 Born           2   3.8613243074369184E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.05484414381397     
 Born           1   2.0062889836839255E-002
 Born           2   1.8955026002986718E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6095403946536688     
 Born           1   2.8213359911475264E-002
 Born           2   3.8613243089261859E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4067058350825201     
 Born           1   2.5924990441884375E-002
 Born           2   3.4089523568443475E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3426673156254525     
 Born           1   2.5924990441688653E-002
 Born           2   3.4089523564336395E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8220812594605542     
 Born           1   2.5924990441885627E-002
 Born           2   3.4089523560247401E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4153758160110801     
 Born           1   2.8213359911486210E-002
 Born           2   3.8613243075573875E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4140666689804400     
 Born           1   2.5924990441684479E-002
 Born           2   3.4089523560633743E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8220812594550262     
 Born           1   2.5924990441666070E-002
 Born           2   3.4089523580092766E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4140634630845446     
 Born           1   2.8213359911496289E-002
 Born           2   3.8613243078442782E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4067058350830086     
 Born           1   2.5924990441886665E-002
 Born           2   3.4089523563566740E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8220812594618536     
 Born           1   2.5924990441677433E-002
 Born           2   3.4089523553059703E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3426673156372724     
 Born           1   2.5924990441866157E-002
 Born           2   3.4089523569824396E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4153758160117258     
 Born           1   2.8213359911488829E-002
 Born           2   3.8613243074369184E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.638883936042248     
 Born           1   2.0045628870055777E-002
 Born           2   1.9111110916734873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6711667422088397     
 Born           1   2.8211123211186826E-002
 Born           2   3.8981121518265494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3428709416096209     
 Born           1   2.5927939362749619E-002
 Born           2   3.4416374979373599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2812976801055753     
 Born           1   2.5927939362553672E-002
 Born           2   3.4416374967236911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6943445832430371     
 Born           1   2.5927939362755427E-002
 Born           2   3.4416374977067846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3514740941393226     
 Born           1   2.8211123211193935E-002
 Born           2   3.8981121507929584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3013040965240750     
 Born           1   2.5927939362533396E-002
 Born           2   3.4416374976771798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6943445832375534     
 Born           1   2.5927939362552284E-002
 Born           2   3.4416374972316100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3013007212180163     
 Born           1   2.8211123211203046E-002
 Born           2   3.8981121508753653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3428709416100530     
 Born           1   2.5927939362748821E-002
 Born           2   3.4416374982243977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6943445832443409     
 Born           1   2.5927939362548377E-002
 Born           2   3.4416374974905900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2812976801170270     
 Born           1   2.5927939362751135E-002
 Born           2   3.4416374978471170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3514740941399195     
 Born           1   2.8211123211193796E-002
 Born           2   3.8981121508067122E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.77239860172745     
 Born           1   2.0045628870055777E-002
 Born           2   1.9111110916734873E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6711667422088397     
 Born           1   2.8211123211186826E-002
 Born           2   3.8981121518265494E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3428709416096209     
 Born           1   2.5927939362749619E-002
 Born           2   3.4416374979373599E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2812976801055753     
 Born           1   2.5927939362553672E-002
 Born           2   3.4416374967236911E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6943445832430371     
 Born           1   2.5927939362755427E-002
 Born           2   3.4416374977067846E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3514740941393226     
 Born           1   2.8211123211193935E-002
 Born           2   3.8981121507929584E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3013040965240750     
 Born           1   2.5927939362533396E-002
 Born           2   3.4416374976771798E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6943445832375534     
 Born           1   2.5927939362552284E-002
 Born           2   3.4416374972316100E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3013007212180163     
 Born           1   2.8211123211203046E-002
 Born           2   3.8981121508753653E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3428709416100530     
 Born           1   2.5927939362748821E-002
 Born           2   3.4416374982243977E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6943445832443409     
 Born           1   2.5927939362548377E-002
 Born           2   3.4416374974905900E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2812976801170270     
 Born           1   2.5927939362751135E-002
 Born           2   3.4416374978471170E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3514740941399195     
 Born           1   2.8211123211193796E-002
 Born           2   3.8981121508067122E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.682919458952647     
 Born           1   1.9824410169068867E-002
 Born           2   1.9056599304648000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6114471882373866     
 Born           1   2.7926513505906848E-002
 Born           2   3.8924675127587490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2626257612698457     
 Born           1   2.5670894891467812E-002
 Born           2   3.4368445700192038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2038286554105357     
 Born           1   2.5670894891251687E-002
 Born           2   3.4368445698406486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5337043596685840     
 Born           1   2.5670894891460187E-002
 Born           2   3.4368445700001049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2710791096636886     
 Born           1   2.7926513505920722E-002
 Born           2   3.8924675113099459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1577975209043680     
 Born           1   2.5670894891252457E-002
 Born           2   3.4368445704311336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5337043596631741     
 Born           1   2.5670894891254098E-002
 Born           2   3.4368445695788199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1577940364398538     
 Born           1   2.7926513505914897E-002
 Born           2   3.8924675122492472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2626257612702272     
 Born           1   2.5670894891456821E-002
 Born           2   3.4368445696238068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5337043596698656     
 Born           1   2.5670894891249598E-002
 Born           2   3.4368445686019462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2038286554215358     
 Born           1   2.5670894891456533E-002
 Born           2   3.4368445699061622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2710791096642224     
 Born           1   2.7926513505911996E-002
 Born           2   3.8924675126159217E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.31308658902492     
 Born           1   1.9824410169068867E-002
 Born           2   1.9056599304648000E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6114471882373866     
 Born           1   2.7926513505906848E-002
 Born           2   3.8924675127587490E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2626257612698457     
 Born           1   2.5670894891467812E-002
 Born           2   3.4368445700192038E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2038286554105357     
 Born           1   2.5670894891251687E-002
 Born           2   3.4368445698406486E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5337043596685840     
 Born           1   2.5670894891460187E-002
 Born           2   3.4368445700001049E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2710791096636886     
 Born           1   2.7926513505920722E-002
 Born           2   3.8924675113099459E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1577975209043680     
 Born           1   2.5670894891252457E-002
 Born           2   3.4368445704311336E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5337043596631741     
 Born           1   2.5670894891254098E-002
 Born           2   3.4368445695788199E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1577940364398538     
 Born           1   2.7926513505914897E-002
 Born           2   3.8924675122492472E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2626257612702272     
 Born           1   2.5670894891456821E-002
 Born           2   3.4368445696238068E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5337043596698656     
 Born           1   2.5670894891249598E-002
 Born           2   3.4368445686019462E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2038286554215358     
 Born           1   2.5670894891456533E-002
 Born           2   3.4368445699061622E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2710791096642224     
 Born           1   2.7926513505911996E-002
 Born           2   3.8924675126159217E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.250359876268000     
 Born           1   1.9471138541967518E-002
 Born           2   1.8853045461112546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4335760147253129     
 Born           1   2.7454382802153413E-002
 Born           2   3.8559999474865150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1759938890334021     
 Born           1   2.5240835134059225E-002
 Born           2   3.4048130212911718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1200071478282982     
 Born           1   2.5240835133845292E-002
 Born           2   3.4048130212634671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3602401263759587     
 Born           1   2.5240835134054396E-002
 Born           2   3.4048130216301083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1842468022930821     
 Born           1   2.7454382802149086E-002
 Born           2   3.8559999472726276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0018418049515505     
 Born           1   2.5240835133853952E-002
 Born           2   3.4048130222149128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3602401263706776     
 Born           1   2.5240835133858965E-002
 Born           2   3.4048130209495296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0018382625368805     
 Born           1   2.7454382802149294E-002
 Born           2   3.8559999475639385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1759938890337329     
 Born           1   2.5240835134052075E-002
 Born           2   3.4048130214083199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3602401263772164     
 Born           1   2.5240835133854465E-002
 Born           2   3.4048130208946439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1200071478388240     
 Born           1   2.5240835134050465E-002
 Born           2   3.4048130211625313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1842468022935750     
 Born           1   2.7454382802150935E-002
 Born           2   3.8559999467904159E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.97059617018431     
 Born           1   1.9471138541967518E-002
 Born           2   1.8853045461112546E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4335760147253129     
 Born           1   2.7454382802153413E-002
 Born           2   3.8559999474865150E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1759938890334021     
 Born           1   2.5240835134059225E-002
 Born           2   3.4048130212911718E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1200071478282982     
 Born           1   2.5240835133845292E-002
 Born           2   3.4048130212634671E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3602401263759587     
 Born           1   2.5240835134054396E-002
 Born           2   3.4048130216301083E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1842468022930821     
 Born           1   2.7454382802149086E-002
 Born           2   3.8559999472726276E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0018418049515505     
 Born           1   2.5240835133853952E-002
 Born           2   3.4048130222149128E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3602401263706776     
 Born           1   2.5240835133858965E-002
 Born           2   3.4048130209495296E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0018382625368805     
 Born           1   2.7454382802149294E-002
 Born           2   3.8559999475639385E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1759938890337329     
 Born           1   2.5240835134052075E-002
 Born           2   3.4048130214083199E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3602401263772164     
 Born           1   2.5240835133854465E-002
 Born           2   3.4048130208946439E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1200071478388240     
 Born           1   2.5240835134050465E-002
 Born           2   3.4048130211625313E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1842468022935750     
 Born           1   2.7454382802150935E-002
 Born           2   3.8559999467904159E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.217959512980244     
 Born           1   1.9069370313218599E-002
 Born           2   1.8576677573756437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1836976730568658     
 Born           1   2.6908663755974699E-002
 Born           2   3.8036877505512399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0932872224673997     
 Born           1   2.4742373835296538E-002
 Born           2   3.3587610417125194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0398767250449312     
 Born           1   2.4742373835094679E-002
 Born           2   3.3587610419321503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1946128742062774     
 Born           1   2.4742373835292614E-002
 Born           2   3.3587610413315260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1013262629324947     
 Born           1   2.6908663755971909E-002
 Born           2   3.8036877507898159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8523577879096980     
 Born           1   2.4742373835093857E-002
 Born           2   3.3587610417082056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1946128742011179     
 Born           1   2.4742373835094946E-002
 Born           2   3.3587610410742726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8523542243157958     
 Born           1   2.6908663755976964E-002
 Born           2   3.8036877509686340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0932872224676804     
 Born           1   2.4742373835301344E-002
 Born           2   3.3587610406127433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1946128742074826     
 Born           1   2.4742373835092160E-002
 Born           2   3.3587610421255530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0398767250550001     
 Born           1   2.4742373835284822E-002
 Born           2   3.3587610412514143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1013262629329410     
 Born           1   2.6908663755968756E-002
 Born           2   3.8036877511905377E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.54112108689696     
 Born           1   1.9069370313218599E-002
 Born           2   1.8576677573756437E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1836976730568658     
 Born           1   2.6908663755974699E-002
 Born           2   3.8036877505512399E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0932872224673997     
 Born           1   2.4742373835296538E-002
 Born           2   3.3587610417125194E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0398767250449312     
 Born           1   2.4742373835094679E-002
 Born           2   3.3587610419321503E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1946128742062774     
 Born           1   2.4742373835292614E-002
 Born           2   3.3587610413315260E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1013262629324947     
 Born           1   2.6908663755971909E-002
 Born           2   3.8036877507898159E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8523577879096980     
 Born           1   2.4742373835093857E-002
 Born           2   3.3587610417082056E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1946128742011179     
 Born           1   2.4742373835094946E-002
 Born           2   3.3587610410742726E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8523542243157958     
 Born           1   2.6908663755976964E-002
 Born           2   3.8036877509686340E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0932872224676804     
 Born           1   2.4742373835301344E-002
 Born           2   3.3587610406127433E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1946128742074826     
 Born           1   2.4742373835092160E-002
 Born           2   3.3587610421255530E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0398767250550001     
 Born           1   2.4742373835284822E-002
 Born           2   3.3587610412514143E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1013262629329410     
 Born           1   2.6908663755968756E-002
 Born           2   3.8036877511905377E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.406739640440605     
 Born           1   1.8694074462774081E-002
 Born           2   1.8298464993912037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9314939392159918     
 Born           1   2.6393999245539382E-002
 Born           2   3.7498440176082554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0230304921605522     
 Born           1   2.4271669683166332E-002
 Born           2   3.3113236567748104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9717511918929937     
 Born           1   2.4271669682976647E-002
 Born           2   3.3113236558370670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0539054239581747     
 Born           1   2.4271669683159136E-002
 Born           2   3.3113236566910815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0308755800070348     
 Born           1   2.6393999245541977E-002
 Born           2   3.7498440179321303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7250534781672937     
 Born           1   2.4271669682949925E-002
 Born           2   3.3113236570014805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0539054239531378     
 Born           1   2.4271669682958564E-002
 Born           2   3.3113236578304086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7250499148745519     
 Born           1   2.6393999245547868E-002
 Born           2   3.7498440168800272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0230304921608036     
 Born           1   2.4271669683166335E-002
 Born           2   3.3113236554678582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0539054239593595     
 Born           1   2.4271669682944991E-002
 Born           2   3.3113236568201551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9717511919026978     
 Born           1   2.4271669683150171E-002
 Born           2   3.3113236570346754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0308755800074492     
 Born           1   2.6393999245539881E-002
 Born           2   3.7498440164450487E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.91652817888473     
 Born           1   1.8694074462774081E-002
 Born           2   1.8298464993912037E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9314939392159918     
 Born           1   2.6393999245539382E-002
 Born           2   3.7498440176082554E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0230304921605522     
 Born           1   2.4271669683166332E-002
 Born           2   3.3113236567748104E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9717511918929937     
 Born           1   2.4271669682976647E-002
 Born           2   3.3113236558370670E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0539054239581747     
 Born           1   2.4271669683159136E-002
 Born           2   3.3113236566910815E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0308755800070348     
 Born           1   2.6393999245541977E-002
 Born           2   3.7498440179321303E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7250534781672937     
 Born           1   2.4271669682949925E-002
 Born           2   3.3113236570014805E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0539054239531378     
 Born           1   2.4271669682958564E-002
 Born           2   3.3113236578304086E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7250499148745519     
 Born           1   2.6393999245547868E-002
 Born           2   3.7498440168800272E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0230304921608036     
 Born           1   2.4271669683166335E-002
 Born           2   3.3113236554678582E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0539054239593595     
 Born           1   2.4271669682944991E-002
 Born           2   3.3113236568201551E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9717511919026978     
 Born           1   2.4271669683150171E-002
 Born           2   3.3113236570346754E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0308755800074492     
 Born           1   2.6393999245539881E-002
 Born           2   3.7498440164450487E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.391518299234836     
 Born           1   1.8401584039046050E-002
 Born           2   1.8073230112965041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7283730253053786     
 Born           1   2.5990476244632646E-002
 Born           2   3.7057430966265266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9711904945078140     
 Born           1   2.3902359564733817E-002
 Born           2   3.2724555630981431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9214571178501079     
 Born           1   2.3902359564542036E-002
 Born           2   3.2724555621979429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9500764985940249     
 Born           1   2.3902359564734167E-002
 Born           2   3.2724555636771064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9788866787705210     
 Born           1   2.5990476244625627E-002
 Born           2   3.7057430968241259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6309686812503115     
 Born           1   2.3902359564532634E-002
 Born           2   3.2724555625614644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9500764985890719     
 Born           1   2.3902359564540374E-002
 Born           2   3.2724555634185465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6309651267073071     
 Born           1   2.5990476244625846E-002
 Born           2   3.7057430969976443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9711904945080494     
 Born           1   2.3902359564731725E-002
 Born           2   3.2724555639460089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9500764985951800     
 Born           1   2.3902359564532558E-002
 Born           2   3.2724555631986032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9214571178595330     
 Born           1   2.3902359564724113E-002
 Born           2   3.2724555633763846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9788866787708996     
 Born           1   2.5990476244616922E-002
 Born           2   3.7057430970219162E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.12549659538922     
 Born           1   1.8401584039046050E-002
 Born           2   1.8073230112965041E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7283730253053786     
 Born           1   2.5990476244632646E-002
 Born           2   3.7057430966265266E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9711904945078140     
 Born           1   2.3902359564733817E-002
 Born           2   3.2724555630981431E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9214571178501079     
 Born           1   2.3902359564542036E-002
 Born           2   3.2724555621979429E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9500764985940249     
 Born           1   2.3902359564734167E-002
 Born           2   3.2724555636771064E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9788866787705210     
 Born           1   2.5990476244625627E-002
 Born           2   3.7057430968241259E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6309686812503115     
 Born           1   2.3902359564532634E-002
 Born           2   3.2724555625614644E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9500764985890719     
 Born           1   2.3902359564540374E-002
 Born           2   3.2724555634185465E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6309651267073071     
 Born           1   2.5990476244625846E-002
 Born           2   3.7057430969976443E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9711904945080494     
 Born           1   2.3902359564731725E-002
 Born           2   3.2724555639460089E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9500764985951800     
 Born           1   2.3902359564532558E-002
 Born           2   3.2724555631986032E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9214571178595330     
 Born           1   2.3902359564724113E-002
 Born           2   3.2724555633763846E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9788866787708996     
 Born           1   2.5990476244616922E-002
 Born           2   3.7057430970219162E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.474490269977231     
 Born           1   1.8228115303189771E-002
 Born           2   1.7937020148382391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6062344253361225     
 Born           1   2.5750321262535691E-002
 Born           2   3.6789081346931107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9413539956751396     
 Born           1   2.3682486830647814E-002
 Born           2   3.2488004231004569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8925015149993107     
 Born           1   2.3682486830461813E-002
 Born           2   3.2488004225268896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8903158331192667     
 Born           1   2.3682486830633776E-002
 Born           2   3.2488004232781360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9489625271509299     
 Born           1   2.5750321262536569E-002
 Born           2   3.6789081348101049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5767673971971092     
 Born           1   2.3682486830453164E-002
 Born           2   3.2488004234804738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8903158331143781     
 Born           1   2.3682486830440708E-002
 Born           2   3.2488004235714953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5767638505416945     
 Born           1   2.5750321262529068E-002
 Born           2   3.6789081350377819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9413539956753529     
 Born           1   2.3682486830647040E-002
 Born           2   3.2488004235523063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8903158331204213     
 Born           1   2.3682486830431334E-002
 Born           2   3.2488004232422001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8925015150085869     
 Born           1   2.3682486830640018E-002
 Born           2   3.2488004235380213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9489625271513038     
 Born           1   2.5750321262523749E-002
 Born           2   3.6789081358208436E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.60261430187074     
 Born           1   1.8228115303189771E-002
 Born           2   1.7937020148382391E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6062344253361225     
 Born           1   2.5750321262535691E-002
 Born           2   3.6789081346931107E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9413539956751396     
 Born           1   2.3682486830647814E-002
 Born           2   3.2488004231004569E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8925015149993107     
 Born           1   2.3682486830461813E-002
 Born           2   3.2488004225268896E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8903158331192667     
 Born           1   2.3682486830633776E-002
 Born           2   3.2488004232781360E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9489625271509299     
 Born           1   2.5750321262536569E-002
 Born           2   3.6789081348101049E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5767673971971092     
 Born           1   2.3682486830453164E-002
 Born           2   3.2488004234804738E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8903158331143781     
 Born           1   2.3682486830440708E-002
 Born           2   3.2488004235714953E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5767638505416945     
 Born           1   2.5750321262529068E-002
 Born           2   3.6789081350377819E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9413539956753529     
 Born           1   2.3682486830647040E-002
 Born           2   3.2488004235523063E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8903158331204213     
 Born           1   2.3682486830431334E-002
 Born           2   3.2488004232422001E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8925015150085869     
 Born           1   2.3682486830640018E-002
 Born           2   3.2488004235380213E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9489625271513038     
 Born           1   2.5750321262523749E-002
 Born           2   3.6789081358208436E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.280137754111948     
 Born           1   1.7519414280648668E-002
 Born           2   1.7365378015141569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1008287427726415     
 Born           1   2.4763827798810874E-002
 Born           2   3.5652768276451826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8246903748805690     
 Born           1   2.2778848595274508E-002
 Born           2   3.1486094829540023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7792289605438065     
 Born           1   2.2778848595089326E-002
 Born           2   3.1486094826969542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6566338684625501     
 Born           1   2.2778848595268870E-002
 Born           2   3.1486094831081962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8319442413101539     
 Born           1   2.4763827798811477E-002
 Born           2   3.5652768270421426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3645259897593807     
 Born           1   2.2778848595082300E-002
 Born           2   3.1486094826327505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6566338684578810     
 Born           1   2.2778848595085138E-002
 Born           2   3.1486094828021686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3645224912731493     
 Born           1   2.4763827798820234E-002
 Born           2   3.5652768273666158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8246903748807428     
 Born           1   2.2778848595273991E-002
 Born           2   3.1486094832451580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6566338684636506     
 Born           1   2.2778848595078224E-002
 Born           2   3.1486094827401563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7792289605524920     
 Born           1   2.2778848595261286E-002
 Born           2   3.1486094822183291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8319442413104834     
 Born           1   2.4763827798814562E-002
 Born           2   3.5652768275650763E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.27890483804845     
 Born           1   1.7519414280648668E-002
 Born           2   1.7365378015141569E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1008287427726415     
 Born           1   2.4763827798810874E-002
 Born           2   3.5652768276451826E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8246903748805690     
 Born           1   2.2778848595274508E-002
 Born           2   3.1486094829540023E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7792289605438065     
 Born           1   2.2778848595089326E-002
 Born           2   3.1486094826969542E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6566338684625501     
 Born           1   2.2778848595268870E-002
 Born           2   3.1486094831081962E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8319442413101539     
 Born           1   2.4763827798811477E-002
 Born           2   3.5652768270421426E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3645259897593807     
 Born           1   2.2778848595082300E-002
 Born           2   3.1486094826327505E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6566338684578810     
 Born           1   2.2778848595085138E-002
 Born           2   3.1486094828021686E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3645224912731493     
 Born           1   2.4763827798820234E-002
 Born           2   3.5652768273666158E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8246903748807428     
 Born           1   2.2778848595273991E-002
 Born           2   3.1486094832451580E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6566338684636506     
 Born           1   2.2778848595078224E-002
 Born           2   3.1486094827401563E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7792289605524920     
 Born           1   2.2778848595261286E-002
 Born           2   3.1486094822183291E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8319442413104834     
 Born           1   2.4763827798814562E-002
 Born           2   3.5652768275650763E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.80657222041563     
 Born           1   1.4889717540206715E-002
 Born           2   1.5122268454737886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2571877132573306     
 Born           1   2.1052690693679588E-002
 Born           2   3.1102707482910555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4345601282266494     
 Born           1   1.9375688482567606E-002
 Born           2   2.7472282033537289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3999683719621883     
 Born           1   1.9375688482402707E-002
 Born           2   2.7472282036941958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8750762753472281     
 Born           1   1.9375688482547990E-002
 Born           2   2.7472282041004477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4405171011766369     
 Born           1   2.1052690693686919E-002
 Born           2   3.1102707474925121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6519520942335917     
 Born           1   1.9375688482390345E-002
 Born           2   2.7472282032923275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8750762753433849     
 Born           1   1.9375688482400066E-002
 Born           2   2.7472282034128376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6519489175745314     
 Born           1   2.1052690693687495E-002
 Born           2   3.1102707478213215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4345601282267406     
 Born           1   1.9375688482571807E-002
 Born           2   2.7472282035517743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8750762753481505     
 Born           1   1.9375688482391972E-002
 Born           2   2.7472282033572288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3999683719689844     
 Born           1   1.9375688482562086E-002
 Born           2   2.7472282032413232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4405171011768516     
 Born           1   2.1052690693679477E-002
 Born           2   3.1102707475048558E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.38327769268290     
 Born           1   1.4889717540206715E-002
 Born           2   1.5122268454737886E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2571877132573306     
 Born           1   2.1052690693679588E-002
 Born           2   3.1102707482910555E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4345601282266494     
 Born           1   1.9375688482567606E-002
 Born           2   2.7472282033537289E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3999683719621883     
 Born           1   1.9375688482402707E-002
 Born           2   2.7472282036941958E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8750762753472281     
 Born           1   1.9375688482547990E-002
 Born           2   2.7472282041004477E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4405171011766369     
 Born           1   2.1052690693686919E-002
 Born           2   3.1102707474925121E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6519520942335917     
 Born           1   1.9375688482390345E-002
 Born           2   2.7472282032923275E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8750762753433849     
 Born           1   1.9375688482400066E-002
 Born           2   2.7472282034128376E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6519489175745314     
 Born           1   2.1052690693687495E-002
 Born           2   3.1102707478213215E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4345601282267406     
 Born           1   1.9375688482571807E-002
 Born           2   2.7472282035517743E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8750762753481505     
 Born           1   1.9375688482391972E-002
 Born           2   2.7472282033572288E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3999683719689844     
 Born           1   1.9375688482562086E-002
 Born           2   2.7472282032413232E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4405171011768516     
 Born           1   2.1052690693679477E-002
 Born           2   3.1102707475048558E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.094075866147421     
 Born           1   1.2296705693913924E-002
 Born           2   1.2809302004567554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6442877305375116     
 Born           1   1.7348616250682399E-002
 Born           2   2.6332547940770042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0889338598290788     
 Born           1   1.5975899489317612E-002
 Born           2   2.3262803127623469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0634741110949073     
 Born           1   1.5975899489176732E-002
 Born           2   2.3262803123642526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1825411250575235     
 Born           1   1.5975899489317248E-002
 Born           2   2.3262803128316467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0936084682610085     
 Born           1   1.7348616250679821E-002
 Born           2   2.6332547941881424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0259038962136748     
 Born           1   1.5975899489171830E-002
 Born           2   2.3262803125224038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1825411250545135     
 Born           1   1.5975899489176115E-002
 Born           2   2.3262803122345305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0259038790873141     
 Born           1   1.7348616250686219E-002
 Born           2   2.6332547943846561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0889338598291314     
 Born           1   1.5975899489319757E-002
 Born           2   2.3262803127828790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1825411250582794     
 Born           1   1.5975899489166123E-002
 Born           2   2.3262803119951624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0634741111000847     
 Born           1   1.5975899489307374E-002
 Born           2   2.3262803131351742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0936084682611551     
 Born           1   1.7348616250680130E-002
 Born           2   2.6332547939839824E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.60859775798690     
 Born           1   1.2296705693913924E-002
 Born           2   1.2809302004567554E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6442877305375116     
 Born           1   1.7348616250682399E-002
 Born           2   2.6332547940770042E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0889338598290788     
 Born           1   1.5975899489317612E-002
 Born           2   2.3262803127623469E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0634741110949073     
 Born           1   1.5975899489176732E-002
 Born           2   2.3262803123642526E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1825411250575235     
 Born           1   1.5975899489317248E-002
 Born           2   2.3262803128316467E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0936084682610085     
 Born           1   1.7348616250679821E-002
 Born           2   2.6332547941881424E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0259038962136748     
 Born           1   1.5975899489171830E-002
 Born           2   2.3262803125224038E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1825411250545135     
 Born           1   1.5975899489176115E-002
 Born           2   2.3262803122345305E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0259038790873141     
 Born           1   1.7348616250686219E-002
 Born           2   2.6332547943846561E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0889338598291314     
 Born           1   1.5975899489319757E-002
 Born           2   2.3262803127828790E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1825411250582794     
 Born           1   1.5975899489166123E-002
 Born           2   2.3262803119951624E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0634741111000847     
 Born           1   1.5975899489307374E-002
 Born           2   2.3262803131351742E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0936084682611551     
 Born           1   1.7348616250680130E-002
 Born           2   2.6332547939839824E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.673248659497602     
 Born           1   1.2197548918161357E-002
 Born           2   1.2808430429559538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8078557663834660     
 Born           1   1.7204825191006974E-002
 Born           2   2.6341315330693703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0300738630463060     
 Born           1   1.5846717977737082E-002
 Born           2   2.3271808834088832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0064509154042207     
 Born           1   1.5846717977590165E-002
 Born           2   2.3271808838158246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0647556441640522     
 Born           1   1.5846717977721837E-002
 Born           2   2.3271808843455495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0346830289539619     
 Born           1   1.7204825190996077E-002
 Born           2   2.6341315342981115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9755055331995877     
 Born           1   1.5846717977572103E-002
 Born           2   2.3271808841746684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0647556441611048     
 Born           1   1.5846717977588669E-002
 Born           2   2.3271808831016189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9755055165035673     
 Born           1   1.7204825191014128E-002
 Born           2   2.6341315328694746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0300738630463420     
 Born           1   1.5846717977734626E-002
 Born           2   2.3271808833686102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0647556441648534     
 Born           1   1.5846717977578199E-002
 Born           2   2.3271808835286852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0064509154092107     
 Born           1   1.5846717977716900E-002
 Born           2   2.3271808839835259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0346830289540949     
 Born           1   1.7204825191003095E-002
 Born           2   2.6341315333813712E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.01232007325507     
 Born           1   1.2197548918161357E-002
 Born           2   1.2808430429559538E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8078557663834660     
 Born           1   1.7204825191006974E-002
 Born           2   2.6341315330693703E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0300738630463060     
 Born           1   1.5846717977737082E-002
 Born           2   2.3271808834088832E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0064509154042207     
 Born           1   1.5846717977590165E-002
 Born           2   2.3271808838158246E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0647556441640522     
 Born           1   1.5846717977721837E-002
 Born           2   2.3271808843455495E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0346830289539619     
 Born           1   1.7204825190996077E-002
 Born           2   2.6341315342981115E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9755055331995877     
 Born           1   1.5846717977572103E-002
 Born           2   2.3271808841746684E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0647556441611048     
 Born           1   1.5846717977588669E-002
 Born           2   2.3271808831016189E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9755055165035673     
 Born           1   1.7204825191014128E-002
 Born           2   2.6341315328694746E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0300738630463420     
 Born           1   1.5846717977734626E-002
 Born           2   2.3271808833686102E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0647556441648534     
 Born           1   1.5846717977578199E-002
 Born           2   2.3271808835286852E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0064509154092107     
 Born           1   1.5846717977716900E-002
 Born           2   2.3271808839835259E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0346830289540949     
 Born           1   1.7204825191003095E-002
 Born           2   2.6341315333813712E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.366498725871587     
 Born           1   1.3146487607602203E-002
 Born           2   1.3857687474748530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8883515694630573     
 Born           1   1.8569857221028309E-002
 Born           2   2.8550955875272939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0516017696178599     
 Born           1   1.7106079645433377E-002
 Born           2   2.5224686695978747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0281574084114249     
 Born           1   1.7106079645279972E-002
 Born           2   2.5224686691703037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1082688501567897     
 Born           1   1.7106079645420103E-002
 Born           2   2.5224686701123215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0566682396701317     
 Born           1   1.8569857221023355E-002
 Born           2   2.8550955877098133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9605788392076609     
 Born           1   1.7106079645270424E-002
 Born           2   2.5224686690751781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1082688501535589     
 Born           1   1.7106079645267593E-002
 Born           2   2.5224686697027194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9605752928944524     
 Born           1   1.8569857221032177E-002
 Born           2   2.8550955874716988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0516017696178652     
 Born           1   1.7106079645434001E-002
 Born           2   2.5224686689440300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1082688501577440     
 Born           1   1.7106079645262159E-002
 Born           2   2.5224686690868340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0281574084166660     
 Born           1   1.7106079645418697E-002
 Born           2   2.5224686692226327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0566682396702465     
 Born           1   1.8569857221023500E-002
 Born           2   2.8550955882557602E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.91781452052822     
 Born           1   1.3146487607602203E-002
 Born           2   1.3857687474748530E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8883515694630573     
 Born           1   1.8569857221028309E-002
 Born           2   2.8550955875272939E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0516017696178599     
 Born           1   1.7106079645433377E-002
 Born           2   2.5224686695978747E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0281574084114249     
 Born           1   1.7106079645279972E-002
 Born           2   2.5224686691703037E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1082688501567897     
 Born           1   1.7106079645420103E-002
 Born           2   2.5224686701123215E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0566682396701317     
 Born           1   1.8569857221023355E-002
 Born           2   2.8550955877098133E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9605788392076609     
 Born           1   1.7106079645270424E-002
 Born           2   2.5224686690751781E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1082688501535589     
 Born           1   1.7106079645267593E-002
 Born           2   2.5224686697027194E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9605752928944524     
 Born           1   1.8569857221032177E-002
 Born           2   2.8550955874716988E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0516017696178652     
 Born           1   1.7106079645434001E-002
 Born           2   2.5224686689440300E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1082688501577440     
 Born           1   1.7106079645262159E-002
 Born           2   2.5224686690868340E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0281574084166660     
 Born           1   1.7106079645418697E-002
 Born           2   2.5224686692226327E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0566682396702465     
 Born           1   1.8569857221023500E-002
 Born           2   2.8550955882557602E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.858515731187325     
 Born           1   1.4158814978613831E-002
 Born           2   1.4973648690288843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1596587045788720     
 Born           1   2.0038177607810542E-002
 Born           2   3.0918980737838805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0764865522354943     
 Born           1   1.8460579156196751E-002
 Born           2   2.7317531680110738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0532097850147710     
 Born           1   1.8460579156026662E-002
 Born           2   2.7317531678916472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1585480966576611     
 Born           1   1.8460579156182787E-002
 Born           2   2.7317531684456817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0820625391533998     
 Born           1   2.0038177607805539E-002
 Born           2   3.0918980735135286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0154766875459118     
 Born           1   1.8460579156012884E-002
 Born           2   2.7317531679373352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1585480966541226     
 Born           1   1.8460579156028771E-002
 Born           2   2.7317531675461645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0154724035454321     
 Born           1   2.0038177607813470E-002
 Born           2   3.0918980733898800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0764865522354747     
 Born           1   1.8460579156195426E-002
 Born           2   2.7317531675353608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1585480966588002     
 Born           1   1.8460579156013523E-002
 Born           2   2.7317531681592829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0532097850202773     
 Born           1   1.8460579156182107E-002
 Born           2   2.7317531674034551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0820625391534875     
 Born           1   2.0038177607804766E-002
 Born           2   3.0918980739382627E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.79643276118145     
 Born           1   1.4158814978613831E-002
 Born           2   1.4973648690288843E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1596587045788720     
 Born           1   2.0038177607810542E-002
 Born           2   3.0918980737838805E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0764865522354943     
 Born           1   1.8460579156196751E-002
 Born           2   2.7317531680110738E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0532097850147710     
 Born           1   1.8460579156026662E-002
 Born           2   2.7317531678916472E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1585480966576611     
 Born           1   1.8460579156182787E-002
 Born           2   2.7317531684456817E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0820625391533998     
 Born           1   2.0038177607805539E-002
 Born           2   3.0918980735135286E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0154766875459118     
 Born           1   1.8460579156012884E-002
 Born           2   2.7317531679373352E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1585480966541226     
 Born           1   1.8460579156028771E-002
 Born           2   2.7317531675461645E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0154724035454321     
 Born           1   2.0038177607813470E-002
 Born           2   3.0918980733898800E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0764865522354747     
 Born           1   1.8460579156195426E-002
 Born           2   2.7317531675353608E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1585480966588002     
 Born           1   1.8460579156013523E-002
 Born           2   2.7317531681592829E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0532097850202773     
 Born           1   1.8460579156182107E-002
 Born           2   2.7317531674034551E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0820625391534875     
 Born           1   2.0038177607804766E-002
 Born           2   3.0918980739382627E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.122391944224312     
 Born           1   1.5186082137429550E-002
 Born           2   1.6103400136948001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5914874958144605     
 Born           1   2.1542108301211539E-002
 Born           2   3.3337146234083412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1037422135984147     
 Born           1   1.9847797156717188E-002
 Born           2   2.9454691112884155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0806085149636060     
 Born           1   1.9847797156529290E-002
 Born           2   2.9454691113577509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2135972387742977     
 Born           1   1.9847797156691872E-002
 Born           2   2.9454691117634804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1098557792912518     
 Born           1   2.1542108301195600E-002
 Born           2   3.3337146243590435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0751214523890469     
 Born           1   1.9847797156511311E-002
 Born           2   2.9454691113167972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2135972387704115     
 Born           1   1.9847797156522021E-002
 Born           2   2.9454691114551394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0751164019933728     
 Born           1   2.1542108301194348E-002
 Born           2   3.3337146240586355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1037422135983557     
 Born           1   1.9847797156706461E-002
 Born           2   2.9454691119817411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2135972387756238     
 Born           1   1.9847797156511807E-002
 Born           2   2.9454691115124296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0806085149693976     
 Born           1   1.9847797156688735E-002
 Born           2   2.9454691119530027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1098557792913253     
 Born           1   2.1542108301191899E-002
 Born           2   3.3337146240058769E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.01498561291623     
 Born           1   1.5186082137429550E-002
 Born           2   1.6103400136948001E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5914874958144605     
 Born           1   2.1542108301211539E-002
 Born           2   3.3337146234083412E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1037422135984147     
 Born           1   1.9847797156717188E-002
 Born           2   2.9454691112884155E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0806085149636060     
 Born           1   1.9847797156529290E-002
 Born           2   2.9454691113577509E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2135972387742977     
 Born           1   1.9847797156691872E-002
 Born           2   2.9454691117634804E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1098557792912518     
 Born           1   2.1542108301195600E-002
 Born           2   3.3337146243590435E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0751214523890469     
 Born           1   1.9847797156511311E-002
 Born           2   2.9454691113167972E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2135972387704115     
 Born           1   1.9847797156522021E-002
 Born           2   2.9454691114551394E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0751164019933728     
 Born           1   2.1542108301194348E-002
 Born           2   3.3337146240586355E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1037422135983557     
 Born           1   1.9847797156706461E-002
 Born           2   2.9454691119817411E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2135972387756238     
 Born           1   1.9847797156511807E-002
 Born           2   2.9454691115124296E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0806085149693976     
 Born           1   1.9847797156688735E-002
 Born           2   2.9454691119530027E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1098557792913253     
 Born           1   2.1542108301191899E-002
 Born           2   3.3337146240058769E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.824823239682189     
 Born           1   1.6143261768361145E-002
 Born           2   1.7154246993273069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.069258815588375     
 Born           1   2.2957548679864700E-002
 Born           2   3.5607745976147587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1310053049028297     
 Born           1   2.1153293403205098E-002
 Born           2   3.1461444332925328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1079757737910088     
 Born           1   2.1153293403005678E-002
 Born           2   3.1461444336319951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2686412862458711     
 Born           1   2.1153293403178709E-002
 Born           2   3.1461444342447388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376364464434789     
 Born           1   2.2957548679871060E-002
 Born           2   3.5607745958110847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1343135384263285     
 Born           1   2.1153293402982064E-002
 Born           2   3.1461444328908576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2686412862416843     
 Born           1   2.1153293403006944E-002
 Born           2   3.1461444337237478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1343077616419581     
 Born           1   2.2957548679866633E-002
 Born           2   3.5607745972062381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1310053049027304     
 Born           1   2.1153293403199078E-002
 Born           2   3.1461444330975980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2686412862473664     
 Born           1   2.1153293402987352E-002
 Born           2   3.1461444326538855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1079757737970417     
 Born           1   2.1153293403181426E-002
 Born           2   3.1461444337734523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376364464435103     
 Born           1   2.2957548679867396E-002
 Born           2   3.5607745961298767E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.74103873450395     
 Born           1   1.6143261768361145E-002
 Born           2   1.7154246993273069E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.069258815588375     
 Born           1   2.2957548679864700E-002
 Born           2   3.5607745976147587E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1310053049028297     
 Born           1   2.1153293403205098E-002
 Born           2   3.1461444332925328E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1079757737910088     
 Born           1   2.1153293403005678E-002
 Born           2   3.1461444336319951E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2686412862458711     
 Born           1   2.1153293403178709E-002
 Born           2   3.1461444342447388E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1376364464434789     
 Born           1   2.2957548679871060E-002
 Born           2   3.5607745958110847E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1343135384263285     
 Born           1   2.1153293402982064E-002
 Born           2   3.1461444328908576E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2686412862416843     
 Born           1   2.1153293403006944E-002
 Born           2   3.1461444337237478E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1343077616419581     
 Born           1   2.2957548679866633E-002
 Born           2   3.5607745972062381E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1310053049027304     
 Born           1   2.1153293403199078E-002
 Born           2   3.1461444330975980E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2686412862473664     
 Born           1   2.1153293402987352E-002
 Born           2   3.1461444326538855E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1079757737970417     
 Born           1   2.1153293403181426E-002
 Born           2   3.1461444337734523E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1376364464435103     
 Born           1   2.2957548679867396E-002
 Born           2   3.5607745961298767E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.219080893672071     
 Born           1   1.6909016451773864E-002
 Born           2   1.7993945530806404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.378320785275772     
 Born           1   2.4101513980788258E-002
 Born           2   3.7439712254559861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1542932319943393     
 Born           1   2.2208338872806588E-002
 Born           2   3.3080549334788048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1313191197873291     
 Born           1   2.2208338872608667E-002
 Born           2   3.3080549329153504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3156418194256205     
 Born           1   2.2208338872797547E-002
 Born           2   3.3080549332258794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1613487797941746     
 Born           1   2.4101513980788834E-002
 Born           2   3.7439712261112928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1844715889097204     
 Born           1   2.2208338872586868E-002
 Born           2   3.3080549324195867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3156418194211388     
 Born           1   2.2208338872605208E-002
 Born           2   3.3080549331522966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1844652258535495     
 Born           1   2.4101513980795703E-002
 Born           2   3.7439712250713966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1542932319942143     
 Born           1   2.2208338872805516E-002
 Born           2   3.3080549334153600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3156418194272215     
 Born           1   2.2208338872581730E-002
 Born           2   3.3080549326932807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1313191197935402     
 Born           1   2.2208338872786594E-002
 Born           2   3.3080549332804846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1613487797941848     
 Born           1   2.4101513980786207E-002
 Born           2   3.7439712252727235E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.82279105370930     
 Born           1   1.6909016451773864E-002
 Born           2   1.7993945530806404E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.378320785275772     
 Born           1   2.4101513980788258E-002
 Born           2   3.7439712254559861E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1542932319943393     
 Born           1   2.2208338872806588E-002
 Born           2   3.3080549334788048E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1313191197873291     
 Born           1   2.2208338872608667E-002
 Born           2   3.3080549329153504E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.3156418194256205     
 Born           1   2.2208338872797547E-002
 Born           2   3.3080549332258794E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1613487797941746     
 Born           1   2.4101513980788834E-002
 Born           2   3.7439712261112928E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1844715889097204     
 Born           1   2.2208338872586868E-002
 Born           2   3.3080549324195867E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.3156418194211388     
 Born           1   2.2208338872605208E-002
 Born           2   3.3080549331522966E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1844652258535495     
 Born           1   2.4101513980795703E-002
 Born           2   3.7439712250713966E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1542932319942143     
 Born           1   2.2208338872805516E-002
 Born           2   3.3080549334153600E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.3156418194272215     
 Born           1   2.2208338872581730E-002
 Born           2   3.3080549326932807E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1313191197935402     
 Born           1   2.2208338872786594E-002
 Born           2   3.3080549332804846E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1613487797941848     
 Born           1   2.4101513980786207E-002
 Born           2   3.7439712252727235E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.163138475823999     
 Born           1   1.7349556988048079E-002
 Born           2   1.8476643418782020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.245297364661580     
 Born           1   2.4766900352763271E-002
 Born           2   3.8503820341760966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1686972631935801     
 Born           1   2.2821971432509188E-002
 Born           2   3.4021027513273308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1457298647892697     
 Born           1   2.2821971432311742E-002
 Born           2   3.4021027496578201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3446977491909369     
 Born           1   2.2821971432498159E-002
 Born           2   3.4021027496095900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1760005090202950     
 Born           1   2.4766900352756704E-002
 Born           2   3.8503820347566021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2151681986519476     
 Born           1   2.2821971432276641E-002
 Born           2   3.4021027497700845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3446977491863121     
 Born           1   2.2821971432309626E-002
 Born           2   3.4021027498864654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2151615000848097     
 Born           1   2.4766900352767726E-002
 Born           2   3.8503820347877831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1686972631934511     
 Born           1   2.2821971432508761E-002
 Born           2   3.4021027503660230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3446977491926346     
 Born           1   2.2821971432272607E-002
 Born           2   3.4021027512101577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1457298647956042     
 Born           1   2.2821971432490984E-002
 Born           2   3.4021027510466885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1760005090202883     
 Born           1   2.4766900352755954E-002
 Born           2   3.8503820340529447E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.36939077203152     
 Born           1   1.7349556988048079E-002
 Born           2   1.8476643418782020E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.245297364661580     
 Born           1   2.4766900352763271E-002
 Born           2   3.8503820341760966E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1686972631935801     
 Born           1   2.2821971432509188E-002
 Born           2   3.4021027513273308E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1457298647892697     
 Born           1   2.2821971432311742E-002
 Born           2   3.4021027496578201E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.3446977491909369     
 Born           1   2.2821971432498159E-002
 Born           2   3.4021027496095900E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1760005090202950     
 Born           1   2.4766900352756704E-002
 Born           2   3.8503820347566021E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2151681986519476     
 Born           1   2.2821971432276641E-002
 Born           2   3.4021027497700845E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.3446977491863121     
 Born           1   2.2821971432309626E-002
 Born           2   3.4021027498864654E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2151615000848097     
 Born           1   2.4766900352767726E-002
 Born           2   3.8503820347877831E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1686972631934511     
 Born           1   2.2821971432508761E-002
 Born           2   3.4021027503660230E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.3446977491926346     
 Born           1   2.2821971432272607E-002
 Born           2   3.4021027512101577E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1457298647956042     
 Born           1   2.2821971432490984E-002
 Born           2   3.4021027510466885E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1760005090202883     
 Born           1   2.4766900352755954E-002
 Born           2   3.8503820340529447E-005
 end RHOVAL
10.11.2023 12:18:31:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:31:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71150739
          p =  0.74923398
          d =  9.54699468
          ns   9.54699468
          -------------------
          TOT 11.00483307
   ==========================
      2   s =  0.70896941
          p =  0.70720833
          d =  9.53976266
          ns   9.53976266
          -------------------
          TOT 10.95265221
   ==========================
      3   s =  0.70896961
          p =  0.70720860
          d =  9.53976327
          ns   9.53976327
          -------------------
          TOT 10.95265329
   ==========================
      4   s =  0.70896961
          p =  0.70720860
          d =  9.53976327
          ns   9.53976327
          -------------------
          TOT 10.95265329
   ==========================
      5   s =  0.70896961
          p =  0.70720860
          d =  9.53976327
          ns   9.53976327
          -------------------
          TOT 10.95265329
   ==========================
      6   s =  0.70896941
          p =  0.70720833
          d =  9.53976266
          ns   9.53976266
          -------------------
          TOT 10.95265221
   ==========================
      7   s =  0.70896961
          p =  0.70720860
          d =  9.53976327
          ns   9.53976327
          -------------------
          TOT 10.95265329
   ==========================
      8   s =  0.70896961
          p =  0.70720860
          d =  9.53976327
          ns   9.53976327
          -------------------
          TOT 10.95265329
   ==========================
      9   s =  0.70896941
          p =  0.70720833
          d =  9.53976266
          ns   9.53976266
          -------------------
          TOT 10.95265221
   ==========================
     10   s =  0.70896961
          p =  0.70720860
          d =  9.53976327
          ns   9.53976327
          -------------------
          TOT 10.95265329
   ==========================
     11   s =  0.70896961
          p =  0.70720860
          d =  9.53976327
          ns   9.53976327
          -------------------
          TOT 10.95265329
   ==========================
     12   s =  0.70896961
          p =  0.70720860
          d =  9.53976327
          ns   9.53976327
          -------------------
          TOT 10.95265329
   ==========================
     13   s =  0.70896941
          p =  0.70720833
          d =  9.53976266
          ns   9.53976266
          -------------------
          TOT 10.95265221

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

10.11.2023 12:18:31:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:31:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:18:31:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:31:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004833
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =     0.004833

  Atom    2 charge in wigner seitz cell =   28.952652
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047348

  Atom    3 charge in wigner seitz cell =   28.952653
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047347

  Atom    4 charge in wigner seitz cell =   28.952653
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047347

  Atom    5 charge in wigner seitz cell =   28.952653
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047347

  Atom    6 charge in wigner seitz cell =   28.952652
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047348

  Atom    7 charge in wigner seitz cell =   28.952653
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047347

  Atom    8 charge in wigner seitz cell =   28.952653
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047347

  Atom    9 charge in wigner seitz cell =   28.952652
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047348

  Atom   10 charge in wigner seitz cell =   28.952653
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047347

  Atom   11 charge in wigner seitz cell =   28.952653
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047347

  Atom   12 charge in wigner seitz cell =   28.952653
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047347

  Atom   13 charge in wigner seitz cell =   28.952652
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047348

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:18:31:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:31:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:31:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:31:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:18:31:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:31:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:31:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:31:  >>>>>>>>>>>>>>>>>>>>> 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 12:18:32:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:32:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:32:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:32:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:32:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:32:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.1444D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  8.7046D-06
      rms-error for atom  2 :v+ + v- =  1.5265D-04
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.4413D-05
      rms-error for atom  3 :v+ + v- =  1.5321D-04
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.4403D-05
      rms-error for atom  4 :v+ + v- =  1.5321D-04
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.4403D-05
      rms-error for atom  5 :v+ + v- =  1.5321D-04
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.4403D-05
      rms-error for atom  6 :v+ + v- =  1.5265D-04
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.4413D-05
      rms-error for atom  7 :v+ + v- =  1.5321D-04
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.4403D-05
      rms-error for atom  8 :v+ + v- =  1.5321D-04
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.4403D-05
      rms-error for atom  9 :v+ + v- =  1.5265D-04
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.4413D-05
      rms-error for atom 10 :v+ + v- =  1.5321D-04
      rms-error non spherical contribution for atom  10 :v+ + v- =  2.4403D-05
      rms-error for atom 11 :v+ + v- =  1.5321D-04
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.4403D-05
      rms-error for atom 12 :v+ + v- =  1.5321D-04
      rms-error non spherical contribution for atom  12 :v+ + v- =  2.4403D-05
      rms-error for atom 13 :v+ + v- =  1.5265D-04
      rms-error non spherical contribution for atom  13 :v+ + v- =  2.4413D-05
      ITERATION   7 average rms-error : v+ + v- =  1.5224D-04
10.11.2023 12:18:32:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:32:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):   7
      amj , ---> j=2,  6
           1.17D-02  1.13D-01 -7.19D-01 -3.02D-01  2.08D+01
10.11.2023 12:18:32:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:32:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   6.8307964172329466E-013
 cutting pot. ispin           1 iatom           1 ilm           3 rms   5.3562387601570762E-013
 cutting pot. ispin           1 iatom           1 ilm           4 rms   9.8113702938122098E-013
 cutting pot. ispin           1 iatom           1 ilm           5 rms   2.9915851447954217E-013
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.3350053547683009E-013
 cutting pot. ispin           1 iatom           1 ilm           8 rms   2.7861738191625111E-015
 cutting pot. ispin           1 iatom           1 ilm           9 rms   7.4482553557728563E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   7.7517559462621418E-014
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.0599770338056912E-015
 cutting pot. ispin           1 iatom           1 ilm          12 rms   8.1418678454704367E-014
 cutting pot. ispin           1 iatom           1 ilm          13 rms   6.8754393366795439E-014
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.4758741868184346E-013
 cutting pot. ispin           1 iatom           1 ilm          15 rms   7.7602773153426660E-014
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.2617843341019348E-013
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.2177247507064399E-015
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.3134250946971520E-014
 cutting pot. ispin           1 iatom           1 ilm          19 rms   3.3429739052867835E-014
 cutting pot. ispin           1 iatom           1 ilm          20 rms   9.5650606129167295E-015
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.4868614849199766E-015
 cutting pot. ispin           1 iatom           1 ilm          23 rms   4.2712074316318633E-014
 cutting pot. ispin           1 iatom           1 ilm          24 rms   7.2708738299103135E-015
 cutting pot. ispin           1 iatom           2 ilm           3 rms   6.2468294128083977E-014
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.5496719855299827E-013
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.0307473163406938E-013
 cutting pot. ispin           1 iatom           2 ilm           9 rms   4.3474204598225281E-014
 cutting pot. ispin           1 iatom           2 ilm          11 rms   8.1263483850093680E-015
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.0203110796734752E-014
 cutting pot. ispin           1 iatom           2 ilm          15 rms   7.8882774370903219E-014
 cutting pot. ispin           1 iatom           2 ilm          17 rms   3.3028510857231514E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.6098777939511734E-014
 cutting pot. ispin           1 iatom           2 ilm          20 rms   6.0112504865463156E-015
 cutting pot. ispin           1 iatom           2 ilm          22 rms   6.0269214584202022E-015
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.7339341646481878E-014
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.4089375303764323E-014
 cutting pot. ispin           1 iatom           3 ilm           2 rms   5.2210904710658224E-013
 cutting pot. ispin           1 iatom           3 ilm           5 rms   4.6970956078320085E-014
 cutting pot. ispin           1 iatom           3 ilm           6 rms   2.8980886066723929E-013
 cutting pot. ispin           1 iatom           3 ilm          10 rms   6.1166919729135437E-014
 cutting pot. ispin           1 iatom           3 ilm          11 rms   9.7187286971633054E-015
 cutting pot. ispin           1 iatom           3 ilm          12 rms   7.8183344392101601E-014
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.9563912410868460E-015
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.1076832537883332E-014
 cutting pot. ispin           1 iatom           3 ilm          19 rms   6.3230809664529871E-015
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.2546540550827459E-014
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.0065859675804972E-012
 cutting pot. ispin           1 iatom           4 ilm           5 rms   4.8405077433887396E-015
 cutting pot. ispin           1 iatom           4 ilm           8 rms   4.0845092473253296E-013
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.3121823619582928E-015
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.0692881185891829E-013
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.3275219573580321E-013
 cutting pot. ispin           1 iatom           4 ilm          17 rms   7.9966028304947950E-016
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.1277208184948696E-015
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.5801769472998266E-014
 cutting pot. ispin           1 iatom           4 ilm          24 rms   4.1335284493863133E-014
 cutting pot. ispin           1 iatom           5 ilm           2 rms   8.7010997940215798E-013
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.3510450414794928E-013
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.3753682377194259E-013
 cutting pot. ispin           1 iatom           5 ilm          10 rms   7.7916623946177219E-014
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.3239010330295048E-015
 cutting pot. ispin           1 iatom           5 ilm          12 rms   6.2311220709475860E-014
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.0085615519615150E-015
 cutting pot. ispin           1 iatom           5 ilm          18 rms   2.9173512644538515E-014
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.5033308885842054E-014
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.0531825318000766E-014
 cutting pot. ispin           1 iatom           6 ilm           3 rms   5.9480779744786519E-013
 cutting pot. ispin           1 iatom           6 ilm           6 rms   6.7572338505989702E-014
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.2011572263777856E-013
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.8903600726021075E-013
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.7063491877287882E-015
 cutting pot. ispin           1 iatom           6 ilm          13 rms   7.1241119765341884E-014
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.5161653080789231E-014
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.8099167962641120E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   8.2814833540037925E-015
 cutting pot. ispin           1 iatom           6 ilm          20 rms   8.3742764000296406E-015
 cutting pot. ispin           1 iatom           6 ilm          22 rms   5.0285240698047238E-015
 cutting pot. ispin           1 iatom           6 ilm          23 rms   7.8896701973306156E-014
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.1864632337603808E-014
 cutting pot. ispin           1 iatom           7 ilm           4 rms   8.8547483509200648E-013
 cutting pot. ispin           1 iatom           7 ilm           5 rms   4.3449127130455354E-014
 cutting pot. ispin           1 iatom           7 ilm           8 rms   3.8997360036652241E-013
 cutting pot. ispin           1 iatom           7 ilm          11 rms   5.1801767352401445E-015
 cutting pot. ispin           1 iatom           7 ilm          14 rms   9.8604117614496671E-014
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.1562660054325606E-013
 cutting pot. ispin           1 iatom           7 ilm          17 rms   8.0265160269584019E-016
 cutting pot. ispin           1 iatom           7 ilm          19 rms   5.8488441887464454E-015
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.4993449219721960E-014
 cutting pot. ispin           1 iatom           7 ilm          24 rms   3.9411775057617979E-014
 cutting pot. ispin           1 iatom           8 ilm           4 rms   3.3525871917476572E-013
 cutting pot. ispin           1 iatom           8 ilm           5 rms   5.0414506654553133E-014
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.3689362087039809E-013
 cutting pot. ispin           1 iatom           8 ilm          11 rms   8.1916073795965910E-015
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.1668532919928450E-014
 cutting pot. ispin           1 iatom           8 ilm          16 rms   2.9216468329718986E-014
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.2875393473281512E-015
 cutting pot. ispin           1 iatom           8 ilm          19 rms   8.1297900288492641E-015
 cutting pot. ispin           1 iatom           8 ilm          22 rms   6.2607709951912633E-015
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.4808731930064186E-014
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.1298493412591699E-013
 cutting pot. ispin           1 iatom           9 ilm           6 rms   7.5194381528399841E-014
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.3104571876372861E-013
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.3654816475112156E-013
 cutting pot. ispin           1 iatom           9 ilm          11 rms   9.7128197859413887E-015
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.3077264779960229E-014
 cutting pot. ispin           1 iatom           9 ilm          15 rms   5.8713842567719489E-014
 cutting pot. ispin           1 iatom           9 ilm          17 rms   3.3279619881812695E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   8.7690370176059018E-015
 cutting pot. ispin           1 iatom           9 ilm          20 rms   6.5679217741175353E-015
 cutting pot. ispin           1 iatom           9 ilm          22 rms   7.1062030334035637E-015
 cutting pot. ispin           1 iatom           9 ilm          23 rms   4.3081413430922807E-014
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.4711255495947529E-014
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.0424572372901171E-013
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.5655681836894293E-014
 cutting pot. ispin           1 iatom          10 ilm           6 rms   4.2286096476359556E-014
 cutting pot. ispin           1 iatom          10 ilm          10 rms   3.8360757628178234E-014
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.0008405788913211E-014
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.3826969714564019E-014
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.5527320819707090E-015
 cutting pot. ispin           1 iatom          10 ilm          18 rms   5.3229486234194143E-015
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.0007518624990850E-014
 cutting pot. ispin           1 iatom          10 ilm          20 rms   4.6130557551603620E-015
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.5845619333985566E-013
 cutting pot. ispin           1 iatom          11 ilm           5 rms   7.7501508859970056E-014
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.1224750710703780E-013
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.4562019114672752E-014
 cutting pot. ispin           1 iatom          11 ilm          14 rms   2.5116243588220444E-014
 cutting pot. ispin           1 iatom          11 ilm          16 rms   3.4564879208429848E-014
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.2482695612050113E-015
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.6061889077695858E-014
 cutting pot. ispin           1 iatom          11 ilm          22 rms   3.9888647161499721E-015
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.4979178917902112E-014
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.0980106506234867E-013
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.2026230028213980E-013
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.0538355285896413E-014
 cutting pot. ispin           1 iatom          12 ilm          10 rms   5.2578653831949123E-014
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.2542895152788890E-014
 cutting pot. ispin           1 iatom          12 ilm          12 rms   6.5497588208060578E-014
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.5410583772150960E-015
 cutting pot. ispin           1 iatom          12 ilm          18 rms   5.2090103185353430E-015
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.3789454483838824E-014
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.8915774674895422E-015
 cutting pot. ispin           1 iatom          13 ilm           3 rms   3.4854339560535126E-013
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.1160385821460275E-013
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.4804181181785267E-013
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.2744966983396636E-013
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.5018124559379153E-015
 cutting pot. ispin           1 iatom          13 ilm          13 rms   4.1911079401211144E-014
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.7040583192180588E-015
 cutting pot. ispin           1 iatom          13 ilm          17 rms   3.3781730890382157E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.3288633177261328E-014
 cutting pot. ispin           1 iatom          13 ilm          20 rms   4.1171298915112405E-015
 cutting pot. ispin           1 iatom          13 ilm          22 rms   5.9391298865583647E-015
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.2747597853789070E-014
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.6233889406583370E-014
10.11.2023 12:18:32:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:32:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:32:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:32:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.33765257 p =  -428.61214237

       valence  contribution :  s =    -0.29097400 p =    -0.20832260
                                d =    -1.84857204
                                ns      0.00087666
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.29678693
                                   band energy per atom :   -2.3469919873

     coulomb  contribution :   0   1423.37918686  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000897
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.37917789

     ex.-cor. contribution :   0   -130.08433143  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146182
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08286961

     eff. pot. contribution     :  -2704.46283420
     total double counting contribution                 :  -1411.16652592

   Total contribution of atom  1 = -3309.46331284
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30534429 p =  -428.54539830

       valence  contribution :  s =    -0.27768726 p =    -0.19176042
                                d =    -1.79181023
                                ns      0.00108929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11091121
                                   band energy per atom :   -2.2601686200

     coulomb  contribution :   0   1422.65785488  1     -0.00010437
                               2      0.00000240  3     -0.00000143
                               4     -0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65774563

     ex.-cor. contribution :   0   -130.04655304  1     -0.00007412
                               2     -0.00000568  3     -0.00000137
                               4      0.00163489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04499932

     eff. pot. contribution     :  -2703.91633414
     total double counting contribution                 :  -1411.30358783

   Total contribution of atom  2 = -3309.41449904
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30534446 p =  -428.54539943

       valence  contribution :  s =    -0.27768740 p =    -0.19176051
                                d =    -1.79181258
                                ns      0.00108929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11091508
                                   band energy per atom :   -2.2601711902

     coulomb  contribution :   0   1422.65790198  1     -0.00010438
                               2      0.00000240  3     -0.00000143
                               4     -0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65779273

     ex.-cor. contribution :   0   -130.04655482  1     -0.00007412
                               2     -0.00000568  3     -0.00000137
                               4      0.00163489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04500111

     eff. pot. contribution     :  -2703.91637609
     total double counting contribution                 :  -1411.30358447

   Total contribution of atom  3 = -3309.41449955
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30534446 p =  -428.54539943

       valence  contribution :  s =    -0.27768740 p =    -0.19176051
                                d =    -1.79181258
                                ns      0.00108929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11091508
                                   band energy per atom :   -2.2601711902

     coulomb  contribution :   0   1422.65790198  1     -0.00010438
                               2      0.00000240  3     -0.00000143
                               4     -0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65779273

     ex.-cor. contribution :   0   -130.04655482  1     -0.00007412
                               2     -0.00000568  3     -0.00000137
                               4      0.00163489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04500111

     eff. pot. contribution     :  -2703.91637609
     total double counting contribution                 :  -1411.30358447

   Total contribution of atom  4 = -3309.41449955
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30534446 p =  -428.54539943

       valence  contribution :  s =    -0.27768740 p =    -0.19176051
                                d =    -1.79181258
                                ns      0.00108929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11091508
                                   band energy per atom :   -2.2601711902

     coulomb  contribution :   0   1422.65790198  1     -0.00010438
                               2      0.00000240  3     -0.00000143
                               4     -0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65779273

     ex.-cor. contribution :   0   -130.04655482  1     -0.00007412
                               2     -0.00000568  3     -0.00000137
                               4      0.00163489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04500111

     eff. pot. contribution     :  -2703.91637609
     total double counting contribution                 :  -1411.30358447

   Total contribution of atom  5 = -3309.41449955
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30534429 p =  -428.54539830

       valence  contribution :  s =    -0.27768726 p =    -0.19176042
                                d =    -1.79181023
                                ns      0.00108929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11091121
                                   band energy per atom :   -2.2601686200

     coulomb  contribution :   0   1422.65785488  1     -0.00010437
                               2      0.00000240  3     -0.00000143
                               4     -0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65774563

     ex.-cor. contribution :   0   -130.04655304  1     -0.00007412
                               2     -0.00000568  3     -0.00000137
                               4      0.00163489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04499932

     eff. pot. contribution     :  -2703.91633414
     total double counting contribution                 :  -1411.30358783

   Total contribution of atom  6 = -3309.41449904
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30534446 p =  -428.54539943

       valence  contribution :  s =    -0.27768740 p =    -0.19176051
                                d =    -1.79181258
                                ns      0.00108929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11091508
                                   band energy per atom :   -2.2601711902

     coulomb  contribution :   0   1422.65790198  1     -0.00010438
                               2      0.00000240  3     -0.00000143
                               4     -0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65779273

     ex.-cor. contribution :   0   -130.04655482  1     -0.00007412
                               2     -0.00000568  3     -0.00000137
                               4      0.00163489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04500111

     eff. pot. contribution     :  -2703.91637609
     total double counting contribution                 :  -1411.30358447

   Total contribution of atom  7 = -3309.41449955
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30534446 p =  -428.54539943

       valence  contribution :  s =    -0.27768740 p =    -0.19176051
                                d =    -1.79181258
                                ns      0.00108929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11091508
                                   band energy per atom :   -2.2601711902

     coulomb  contribution :   0   1422.65790198  1     -0.00010438
                               2      0.00000240  3     -0.00000143
                               4     -0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65779273

     ex.-cor. contribution :   0   -130.04655482  1     -0.00007412
                               2     -0.00000568  3     -0.00000137
                               4      0.00163489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04500111

     eff. pot. contribution     :  -2703.91637609
     total double counting contribution                 :  -1411.30358447

   Total contribution of atom  8 = -3309.41449955
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30534429 p =  -428.54539830

       valence  contribution :  s =    -0.27768726 p =    -0.19176042
                                d =    -1.79181023
                                ns      0.00108929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11091121
                                   band energy per atom :   -2.2601686200

     coulomb  contribution :   0   1422.65785488  1     -0.00010437
                               2      0.00000240  3     -0.00000143
                               4     -0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65774563

     ex.-cor. contribution :   0   -130.04655304  1     -0.00007412
                               2     -0.00000568  3     -0.00000137
                               4      0.00163489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04499932

     eff. pot. contribution     :  -2703.91633414
     total double counting contribution                 :  -1411.30358783

   Total contribution of atom  9 = -3309.41449904
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30534446 p =  -428.54539943

       valence  contribution :  s =    -0.27768740 p =    -0.19176051
                                d =    -1.79181258
                                ns      0.00108929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11091508
                                   band energy per atom :   -2.2601711902

     coulomb  contribution :   0   1422.65790198  1     -0.00010438
                               2      0.00000240  3     -0.00000143
                               4     -0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65779273

     ex.-cor. contribution :   0   -130.04655482  1     -0.00007412
                               2     -0.00000568  3     -0.00000137
                               4      0.00163489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04500111

     eff. pot. contribution     :  -2703.91637609
     total double counting contribution                 :  -1411.30358447

   Total contribution of atom 10 = -3309.41449955
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30534446 p =  -428.54539943

       valence  contribution :  s =    -0.27768740 p =    -0.19176051
                                d =    -1.79181258
                                ns      0.00108929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11091508
                                   band energy per atom :   -2.2601711902

     coulomb  contribution :   0   1422.65790198  1     -0.00010438
                               2      0.00000240  3     -0.00000143
                               4     -0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65779273

     ex.-cor. contribution :   0   -130.04655482  1     -0.00007412
                               2     -0.00000568  3     -0.00000137
                               4      0.00163489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04500111

     eff. pot. contribution     :  -2703.91637609
     total double counting contribution                 :  -1411.30358447

   Total contribution of atom 11 = -3309.41449955
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30534446 p =  -428.54539943

       valence  contribution :  s =    -0.27768740 p =    -0.19176051
                                d =    -1.79181258
                                ns      0.00108929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11091508
                                   band energy per atom :   -2.2601711902

     coulomb  contribution :   0   1422.65790198  1     -0.00010438
                               2      0.00000240  3     -0.00000143
                               4     -0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65779273

     ex.-cor. contribution :   0   -130.04655482  1     -0.00007412
                               2     -0.00000568  3     -0.00000137
                               4      0.00163489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04500111

     eff. pot. contribution     :  -2703.91637609
     total double counting contribution                 :  -1411.30358447

   Total contribution of atom 12 = -3309.41449955
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30534429 p =  -428.54539830

       valence  contribution :  s =    -0.27768726 p =    -0.19176042
                                d =    -1.79181023
                                ns      0.00108929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11091121
                                   band energy per atom :   -2.2601686200

     coulomb  contribution :   0   1422.65785488  1     -0.00010437
                               2      0.00000240  3     -0.00000143
                               4     -0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65774563

     ex.-cor. contribution :   0   -130.04655304  1     -0.00007412
                               2     -0.00000568  3     -0.00000137
                               4      0.00163489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04499932

     eff. pot. contribution     :  -2703.91633414
     total double counting contribution                 :  -1411.30358783

   Total contribution of atom 13 = -3309.41449904
                                   sum of band energies :  -29.4690359886
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43730536
                                eV  :  -585354.67748923
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:18:32:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            8
10.11.2023 12:18:32:  >>>>>>>>>>>>>>>>>>>>>  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   1061.8806386932865     
 Born           1   1.2399809740339284E-002
 Born           2   1.0020898145494850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2037421515425990     
 Born           1   1.7832426359456553E-002
 Born           2   2.0654598324546510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6096073727134854     
 Born           1   1.6345612922615084E-002
 Born           2   1.8230490204360197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6096105823810825     
 Born           1   1.6345612922527192E-002
 Born           2   1.8230490204213068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2183497622499777     
 Born           1   1.6345612922599478E-002
 Born           2   1.8230490219924404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6095975075329805     
 Born           1   1.7832426359460495E-002
 Born           2   2.0654598319828357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2183727040396688     
 Born           1   1.6345612922517128E-002
 Born           2   1.8230490226340479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2183759137059091     
 Born           1   1.6345612922497157E-002
 Born           2   1.8230490221086442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2183727029034630     
 Born           1   1.7832426359454825E-002
 Born           2   2.0654598350097215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6096073727137048     
 Born           1   1.6345612922602271E-002
 Born           2   1.8230490228505651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2183497622491108     
 Born           1   1.6345612922499361E-002
 Born           2   1.8230490234963826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6096105823857774     
 Born           1   1.6345612922624059E-002
 Born           2   1.8230490200713825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6095975075335867     
 Born           1   1.7832426359459450E-002
 Born           2   2.0654598323655157E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8842891002994     
 Born           1   1.2399809740339284E-002
 Born           2   1.0020898145494850E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6109958894826581     
 Born           1   1.7832426359456553E-002
 Born           2   2.0654598324546510E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6096073727134854     
 Born           1   1.6345612922615084E-002
 Born           2   1.8230490204360197E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6096105823810825     
 Born           1   1.6345612922527192E-002
 Born           2   1.8230490204213068E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2183497622499777     
 Born           1   1.6345612922599478E-002
 Born           2   1.8230490219924404E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6095975075329805     
 Born           1   1.7832426359460495E-002
 Born           2   2.0654598319828357E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2183727040396688     
 Born           1   1.6345612922517128E-002
 Born           2   1.8230490226340479E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2183759137059091     
 Born           1   1.6345612922497157E-002
 Born           2   1.8230490221086442E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2183727029034630     
 Born           1   1.7832426359454825E-002
 Born           2   2.0654598350097215E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6096073727137048     
 Born           1   1.6345612922602271E-002
 Born           2   1.8230490228505651E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2183497622491108     
 Born           1   1.6345612922499361E-002
 Born           2   1.8230490234963826E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6096105823857774     
 Born           1   1.6345612922624059E-002
 Born           2   1.8230490200713825E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6095975075335867     
 Born           1   1.7832426359459450E-002
 Born           2   2.0654598323655157E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.334927995026916     
 Born           1   1.2272492865308630E-002
 Born           2   9.8986974006654821E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1345926585171160     
 Born           1   1.7657733759763330E-002
 Born           2   2.0418882031025498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6034067216869827     
 Born           1   1.6184833958683007E-002
 Born           2   1.8021671116810432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6034099240485777     
 Born           1   1.6184833958607838E-002
 Born           2   1.8021671105300223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2059511205639204     
 Born           1   1.6184833958671721E-002
 Born           2   1.8021671155411675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6033968813541262     
 Born           1   1.7657733759782600E-002
 Born           2   2.0418881998059044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2059740053487626     
 Born           1   1.6184833958579885E-002
 Born           2   1.8021671147529620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2059772077091662     
 Born           1   1.6184833958602030E-002
 Born           2   1.8021671129238889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2059740042152605     
 Born           1   1.7657733759769846E-002
 Born           2   2.0418882033984804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6034067216871994     
 Born           1   1.6184833958680481E-002
 Born           2   1.8021671148091230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2059511205630553     
 Born           1   1.6184833958593700E-002
 Born           2   1.8021671134497497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6034099240532553     
 Born           1   1.6184833958715006E-002
 Born           2   1.8021671118757392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6033968813547341     
 Born           1   1.7657733759772365E-002
 Born           2   2.0418882027931155E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8514546378988     
 Born           1   1.2272492865308630E-002
 Born           2   9.8986974006654821E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5382448849476322     
 Born           1   1.7657733759763330E-002
 Born           2   2.0418882031025498E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6034067216869827     
 Born           1   1.6184833958683007E-002
 Born           2   1.8021671116810432E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6034099240485777     
 Born           1   1.6184833958607838E-002
 Born           2   1.8021671105300223E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2059511205639204     
 Born           1   1.6184833958671721E-002
 Born           2   1.8021671155411675E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6033968813541262     
 Born           1   1.7657733759782600E-002
 Born           2   2.0418881998059044E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2059740053487626     
 Born           1   1.6184833958579885E-002
 Born           2   1.8021671147529620E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2059772077091662     
 Born           1   1.6184833958602030E-002
 Born           2   1.8021671129238889E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2059740042152605     
 Born           1   1.7657733759769846E-002
 Born           2   2.0418882033984804E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6034067216871994     
 Born           1   1.6184833958680481E-002
 Born           2   1.8021671148091230E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2059511205630553     
 Born           1   1.6184833958593700E-002
 Born           2   1.8021671134497497E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6034099240532553     
 Born           1   1.6184833958715006E-002
 Born           2   1.8021671118757392E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6033968813547341     
 Born           1   1.7657733759772365E-002
 Born           2   2.0418882027931155E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.016156225280184     
 Born           1   1.2011089185259628E-002
 Born           2   9.6585418020692955E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9917925269976435     
 Born           1   1.7295857708139822E-002
 Born           2   1.9945242895053757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5910046606086148     
 Born           1   1.5852119443529721E-002
 Born           2   1.7602734380175475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5910078479735237     
 Born           1   1.5852119443464811E-002
 Born           2   1.7602734364261975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1811520890591636     
 Born           1   1.5852119443545750E-002
 Born           2   1.7602734359456608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5909948698568206     
 Born           1   1.7295857708130812E-002
 Born           2   1.9945242888275078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1811748596769922     
 Born           1   1.5852119443447162E-002
 Born           2   1.7602734364808891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1811780470411239     
 Born           1   1.5852119443464388E-002
 Born           2   1.7602734351914481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1811748585499693     
 Born           1   1.7295857708131118E-002
 Born           2   1.9945242900391396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5910046606088324     
 Born           1   1.5852119443561286E-002
 Born           2   1.7602734352564969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1811520890582985     
 Born           1   1.5852119443460776E-002
 Born           2   1.7602734362794213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5910078479781720     
 Born           1   1.5852119443538374E-002
 Born           2   1.7602734387932294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5909948698574254     
 Born           1   1.7295857708133609E-002
 Born           2   1.9945242892434731E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2616219024092     
 Born           1   1.2011089185259628E-002
 Born           2   9.6585418020692955E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3881334399696437     
 Born           1   1.7295857708139822E-002
 Born           2   1.9945242895053757E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5910046606086148     
 Born           1   1.5852119443529721E-002
 Born           2   1.7602734380175475E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5910078479735237     
 Born           1   1.5852119443464811E-002
 Born           2   1.7602734364261975E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1811520890591636     
 Born           1   1.5852119443545750E-002
 Born           2   1.7602734359456608E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5909948698568206     
 Born           1   1.7295857708130812E-002
 Born           2   1.9945242888275078E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1811748596769922     
 Born           1   1.5852119443447162E-002
 Born           2   1.7602734364808891E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1811780470411239     
 Born           1   1.5852119443464388E-002
 Born           2   1.7602734351914481E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1811748585499693     
 Born           1   1.7295857708131118E-002
 Born           2   1.9945242900391396E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5910046606088324     
 Born           1   1.5852119443561286E-002
 Born           2   1.7602734352564969E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1811520890582985     
 Born           1   1.5852119443460776E-002
 Born           2   1.7602734362794213E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5910078479781720     
 Born           1   1.5852119443538374E-002
 Born           2   1.7602734387932294E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5909948698574254     
 Born           1   1.7295857708133609E-002
 Born           2   1.9945242892434731E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.803237383164777     
 Born           1   1.1919274956804199E-002
 Born           2   9.5764971041997797E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9430085741629033     
 Born           1   1.7168013587480997E-002
 Born           2   1.9782496439222868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5847974433424938     
 Born           1   1.5734647982226589E-002
 Born           2   1.7458833197704015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5848006220101625     
 Born           1   1.5734647982119383E-002
 Born           2   1.7458833198112021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1687399459308594     
 Born           1   1.5734647982224202E-002
 Born           2   1.7458833204939306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5847876759813282     
 Born           1   1.7168013587466092E-002
 Born           2   1.9782496426450130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1687626610644681     
 Born           1   1.5734647982130145E-002
 Born           2   1.7458833193260894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1687658397315195     
 Born           1   1.5734647982100121E-002
 Born           2   1.7458833219982039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1687626599413532     
 Born           1   1.7168013587459105E-002
 Born           2   1.9782496452937348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5847974433427114     
 Born           1   1.5734647982236311E-002
 Born           2   1.7458833191157287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1687399459300032     
 Born           1   1.5734647982129018E-002
 Born           2   1.7458833198591577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5848006220148019     
 Born           1   1.5734647982200176E-002
 Born           2   1.7458833215244621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5847876759819335     
 Born           1   1.7168013587456468E-002
 Born           2   1.9782496458391386E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4372365645122     
 Born           1   1.1919274956804199E-002
 Born           2   9.5764971041997797E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3365983724016788     
 Born           1   1.7168013587480997E-002
 Born           2   1.9782496439222868E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5847974433424938     
 Born           1   1.5734647982226589E-002
 Born           2   1.7458833197704015E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5848006220101625     
 Born           1   1.5734647982119383E-002
 Born           2   1.7458833198112021E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1687399459308594     
 Born           1   1.5734647982224202E-002
 Born           2   1.7458833204939306E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5847876759813282     
 Born           1   1.7168013587466092E-002
 Born           2   1.9782496426450130E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1687626610644681     
 Born           1   1.5734647982130145E-002
 Born           2   1.7458833193260894E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1687658397315195     
 Born           1   1.5734647982100121E-002
 Born           2   1.7458833219982039E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1687626599413532     
 Born           1   1.7168013587459105E-002
 Born           2   1.9782496452937348E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5847974433427114     
 Born           1   1.5734647982236311E-002
 Born           2   1.7458833191157287E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1687399459300032     
 Born           1   1.5734647982129018E-002
 Born           2   1.7458833198591577E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5848006220148019     
 Born           1   1.5734647982200176E-002
 Born           2   1.7458833215244621E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5847876759819335     
 Born           1   1.7168013587456468E-002
 Born           2   1.9782496458391386E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.5847974433429584     
 Born           1   1.1942619762543452E-002
 Born           2   9.6044146566631147E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9564246854976615     
 Born           1   1.7198499245218903E-002
 Born           2   1.9837716150567247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5769474056209267     
 Born           1   1.5762873662455289E-002
 Born           2   1.7507653102626993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5769505703584819     
 Born           1   1.5762873662367321E-002
 Born           2   1.7507653098142926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1530419662962403     
 Born           1   1.5762873662441688E-002
 Born           2   1.7507653081647894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5769376637813042     
 Born           1   1.7198499245205060E-002
 Born           2   1.9837716181352846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1530646164449179     
 Born           1   1.5762873662343385E-002
 Born           2   1.7507653098433878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1530677811818615     
 Born           1   1.5762873662344985E-002
 Born           2   1.7507653112627457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1530646153283746     
 Born           1   1.7198499245222123E-002
 Born           2   1.9837716167414377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5769474056211426     
 Born           1   1.5762873662451930E-002
 Born           2   1.7507653114116815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1530419662953948     
 Born           1   1.5762873662345901E-002
 Born           2   1.7507653101619312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5769505703631039     
 Born           1   1.5762873662429625E-002
 Born           2   1.7507653128782469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5769376637819059     
 Born           1   1.7198499245229055E-002
 Born           2   1.9837716151058106E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6659199769927     
 Born           1   1.1942619762543452E-002
 Born           2   9.6044146566631147E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3494214867383034     
 Born           1   1.7198499245218903E-002
 Born           2   1.9837716150567247E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5769474056209267     
 Born           1   1.5762873662455289E-002
 Born           2   1.7507653102626993E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5769505703584819     
 Born           1   1.5762873662367321E-002
 Born           2   1.7507653098142926E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1530419662962403     
 Born           1   1.5762873662441688E-002
 Born           2   1.7507653081647894E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5769376637813042     
 Born           1   1.7198499245205060E-002
 Born           2   1.9837716181352846E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1530646164449179     
 Born           1   1.5762873662343385E-002
 Born           2   1.7507653098433878E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1530677811818615     
 Born           1   1.5762873662344985E-002
 Born           2   1.7507653112627457E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1530646153283746     
 Born           1   1.7198499245222123E-002
 Born           2   1.9837716167414377E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5769474056211426     
 Born           1   1.5762873662451930E-002
 Born           2   1.7507653114116815E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1530419662953948     
 Born           1   1.5762873662345901E-002
 Born           2   1.7507653101619312E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5769505703631039     
 Born           1   1.5762873662429625E-002
 Born           2   1.7507653128782469E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5769376637819059     
 Born           1   1.7198499245229055E-002
 Born           2   1.9837716151058106E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9490921863815394     
 Born           1   1.1985385288522785E-002
 Born           2   9.6553538011910385E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9809565519907935     
 Born           1   1.7254413696602619E-002
 Born           2   1.9938486688411453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5629917478161652     
 Born           1   1.5814635586936129E-002
 Born           2   1.7596743885315084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5629948878197317     
 Born           1   1.5814635586857351E-002
 Born           2   1.7596743878558089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1251343759139374     
 Born           1   1.5814635586926098E-002
 Born           2   1.7596743903971056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5629820513669839     
 Born           1   1.7254413696583350E-002
 Born           2   1.9938486688311259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1251569105269406     
 Born           1   1.5814635586820190E-002
 Born           2   1.7596743917308962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1251600505298960     
 Born           1   1.5814635586830432E-002
 Born           2   1.7596743897657174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1251569094220519     
 Born           1   1.7254413696580175E-002
 Born           2   1.9938486681203019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5629917478163837     
 Born           1   1.5814635586946336E-002
 Born           2   1.7596743878208864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1251343759130910     
 Born           1   1.5814635586829575E-002
 Born           2   1.7596743891352670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5629948878243232     
 Born           1   1.5814635586928565E-002
 Born           2   1.7596743888810182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5629820513675843     
 Born           1   1.7254413696584654E-002
 Born           2   1.9938486675469643E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7540186499771     
 Born           1   1.1985385288522785E-002
 Born           2   9.6553538011910385E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3728884302699225     
 Born           1   1.7254413696602619E-002
 Born           2   1.9938486688411453E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5629917478161652     
 Born           1   1.5814635586936129E-002
 Born           2   1.7596743885315084E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5629948878197317     
 Born           1   1.5814635586857351E-002
 Born           2   1.7596743878558089E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1251343759139374     
 Born           1   1.5814635586926098E-002
 Born           2   1.7596743903971056E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5629820513669839     
 Born           1   1.7254413696583350E-002
 Born           2   1.9938486688311259E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1251569105269406     
 Born           1   1.5814635586820190E-002
 Born           2   1.7596743917308962E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1251600505298960     
 Born           1   1.5814635586830432E-002
 Born           2   1.7596743897657174E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1251569094220519     
 Born           1   1.7254413696580175E-002
 Born           2   1.9938486681203019E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5629917478163837     
 Born           1   1.5814635586946336E-002
 Born           2   1.7596743878208864E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1251343759130910     
 Born           1   1.5814635586829575E-002
 Born           2   1.7596743891352670E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5629948878243232     
 Born           1   1.5814635586928565E-002
 Born           2   1.7596743888810182E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5629820513675843     
 Born           1   1.7254413696584654E-002
 Born           2   1.9938486675469643E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7909183235909785     
 Born           1   1.2048905681509084E-002
 Born           2   9.7305630651684721E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0172943058198110     
 Born           1   1.7337614309650366E-002
 Born           2   2.0087302345779986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5432081696839299     
 Born           1   1.5891640699383192E-002
 Born           2   1.7728309628165802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5432112746912532     
 Born           1   1.5891640699292227E-002
 Born           2   1.7728309621897579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0855724989606657     
 Born           1   1.5891640699376940E-002
 Born           2   1.7728309650465530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5431985376204893     
 Born           1   1.7337614309654480E-002
 Born           2   2.0087302356341322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0855948697765170     
 Born           1   1.5891640699276139E-002
 Born           2   1.7728309653687942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0855979747832309     
 Born           1   1.5891640699283911E-002
 Born           2   1.7728309640320315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0855948686880907     
 Born           1   1.7337614309643760E-002
 Born           2   2.0087302339052298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5432081696841431     
 Born           1   1.5891640699393649E-002
 Born           2   1.7728309623406731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0855724989598263     
 Born           1   1.5891640699310799E-002
 Born           2   1.7728309610081452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5432112746958042     
 Born           1   1.5891640699370421E-002
 Born           2   1.7728309649441325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5431985376210857     
 Born           1   1.7337614309649450E-002
 Born           2   2.0087302334002684E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8248985238156     
 Born           1   1.2048905681509084E-002
 Born           2   9.7305630651684721E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4076911399680530     
 Born           1   1.7337614309650366E-002
 Born           2   2.0087302345779986E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5432081696839299     
 Born           1   1.5891640699383192E-002
 Born           2   1.7728309628165802E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5432112746912532     
 Born           1   1.5891640699292227E-002
 Born           2   1.7728309621897579E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0855724989606657     
 Born           1   1.5891640699376940E-002
 Born           2   1.7728309650465530E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5431985376204893     
 Born           1   1.7337614309654480E-002
 Born           2   2.0087302356341322E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0855948697765170     
 Born           1   1.5891640699276139E-002
 Born           2   1.7728309653687942E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0855979747832309     
 Born           1   1.5891640699283911E-002
 Born           2   1.7728309640320315E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0855948686880907     
 Born           1   1.7337614309643760E-002
 Born           2   2.0087302339052298E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5432081696841431     
 Born           1   1.5891640699393649E-002
 Born           2   1.7728309623406731E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0855724989598263     
 Born           1   1.5891640699310799E-002
 Born           2   1.7728309610081452E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5432112746958042     
 Born           1   1.5891640699370421E-002
 Born           2   1.7728309649441325E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5431985376210857     
 Born           1   1.7337614309649450E-002
 Born           2   2.0087302334002684E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5158345038475396     
 Born           1   1.2135120952620808E-002
 Born           2   9.8318639347534719E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0664428735410469     
 Born           1   1.7450799407779081E-002
 Born           2   2.0287800574003578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5179894503966049     
 Born           1   1.5996368975423468E-002
 Born           2   1.7905564527046084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5179925109052217     
 Born           1   1.5996368975377376E-002
 Born           2   1.7905564506552016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0351417870965856     
 Born           1   1.5996368975462912E-002
 Born           2   1.7905564488374361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5179799004739807     
 Born           1   1.7450799407780698E-002
 Born           2   2.0287800570344782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0351639490947271     
 Born           1   1.5996368975345315E-002
 Born           2   1.7905564523019536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0351670096027359     
 Born           1   1.5996368975370708E-002
 Born           2   1.7905564498835163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0351639480272077     
 Born           1   1.7450799407777950E-002
 Born           2   2.0287800585056559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5179894503968181     
 Born           1   1.5996368975463859E-002
 Born           2   1.7905564511216962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0351417870957524     
 Born           1   1.5996368975371295E-002
 Born           2   1.7905564483955718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5179925109097248     
 Born           1   1.5996368975456785E-002
 Born           2   1.7905564507922021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5179799004745673     
 Born           1   1.7450799407772645E-002
 Born           2   2.0287800579610035E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0534555270649     
 Born           1   1.2135120952620808E-002
 Born           2   9.8318639347534719E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4548345004168182     
 Born           1   1.7450799407779081E-002
 Born           2   2.0287800574003578E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5179894503966049     
 Born           1   1.5996368975423468E-002
 Born           2   1.7905564527046084E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5179925109052217     
 Born           1   1.5996368975377376E-002
 Born           2   1.7905564506552016E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0351417870965856     
 Born           1   1.5996368975462912E-002
 Born           2   1.7905564488374361E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5179799004739807     
 Born           1   1.7450799407780698E-002
 Born           2   2.0287800570344782E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0351639490947271     
 Born           1   1.5996368975345315E-002
 Born           2   1.7905564523019536E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0351670096027359     
 Born           1   1.5996368975370708E-002
 Born           2   1.7905564498835163E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0351639480272077     
 Born           1   1.7450799407777950E-002
 Born           2   2.0287800585056559E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5179894503968181     
 Born           1   1.5996368975463859E-002
 Born           2   1.7905564511216962E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0351417870957524     
 Born           1   1.5996368975371295E-002
 Born           2   1.7905564483955718E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5179925109097248     
 Born           1   1.5996368975456785E-002
 Born           2   1.7905564507922021E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5179799004745673     
 Born           1   1.7450799407772645E-002
 Born           2   2.0287800579610035E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.009772832925607     
 Born           1   1.2246610578376716E-002
 Born           2   9.9616949701201584E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1297380659108098     
 Born           1   1.7597550520327868E-002
 Born           2   2.0544846805406380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4878271569058521     
 Born           1   1.6132112645133340E-002
 Born           2   1.8132807822521711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4878301643556520     
 Born           1   1.6132112645063194E-002
 Born           2   1.8132807810841556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9748252405188600     
 Born           1   1.6132112645162632E-002
 Born           2   1.8132807814238768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4878177053206323     
 Born           1   1.7597550520324971E-002
 Born           2   2.0544846812197992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9748471527388354     
 Born           1   1.6132112645058063E-002
 Born           2   1.8132807821479694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9748501601880353     
 Born           1   1.6132112645074748E-002
 Born           2   1.8132807820016909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9748471516962081     
 Born           1   1.7597550520313324E-002
 Born           2   2.0544846823730027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4878271569060648     
 Born           1   1.6132112645155343E-002
 Born           2   1.8132807817741609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9748252405180393     
 Born           1   1.6132112645053209E-002
 Born           2   1.8132807828191166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4878301643600880     
 Born           1   1.6132112645143720E-002
 Born           2   1.8132807803737583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4878177053212167     
 Born           1   1.7597550520315402E-002
 Born           2   2.0544846816607947E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6601944011163     
 Born           1   1.2246610578376716E-002
 Born           2   9.9616949701201584E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5156485398320365     
 Born           1   1.7597550520327868E-002
 Born           2   2.0544846805406380E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4878271569058521     
 Born           1   1.6132112645133340E-002
 Born           2   1.8132807822521711E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4878301643556520     
 Born           1   1.6132112645063194E-002
 Born           2   1.8132807810841556E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9748252405188600     
 Born           1   1.6132112645162632E-002
 Born           2   1.8132807814238768E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4878177053206323     
 Born           1   1.7597550520324971E-002
 Born           2   2.0544846812197992E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9748471527388354     
 Born           1   1.6132112645058063E-002
 Born           2   1.8132807821479694E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9748501601880353     
 Born           1   1.6132112645074748E-002
 Born           2   1.8132807820016909E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9748471516962081     
 Born           1   1.7597550520313324E-002
 Born           2   2.0544846823730027E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4878271569060648     
 Born           1   1.6132112645155343E-002
 Born           2   1.8132807817741609E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9748252405180393     
 Born           1   1.6132112645053209E-002
 Born           2   1.8132807828191166E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4878301643600880     
 Born           1   1.6132112645143720E-002
 Born           2   1.8132807803737583E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4878177053212167     
 Born           1   1.7597550520315402E-002
 Born           2   2.0544846816607947E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.221173964081972     
 Born           1   1.2386626059400278E-002
 Born           2   1.0123156377902423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2088529442918254     
 Born           1   1.7782372613140966E-002
 Born           2   2.0864620781722301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4532928371553244     
 Born           1   1.6303013611160089E-002
 Born           2   1.8415500416917938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4532957840719920     
 Born           1   1.6303013611057179E-002
 Born           2   1.8415500429884989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9057657995258186     
 Born           1   1.6303013611161314E-002
 Born           2   1.8415500449410284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4532834982852232     
 Born           1   1.7782372613149310E-002
 Born           2   2.0864620755196928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9057874257316554     
 Born           1   1.6303013611064815E-002
 Born           2   1.8415500453050781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9057903726477354     
 Born           1   1.6303013611067715E-002
 Born           2   1.8415500431422798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9057874247173858     
 Born           1   1.7782372613149598E-002
 Born           2   2.0864620770748264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4532928371555291     
 Born           1   1.6303013611178137E-002
 Born           2   1.8415500432361385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9057657995250112     
 Born           1   1.6303013611084747E-002
 Born           2   1.8415500447990949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4532957840763583     
 Born           1   1.6303013611154674E-002
 Born           2   1.8415500424304059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4532834982857978     
 Born           1   1.7782372613136074E-002
 Born           2   2.0864620775882235E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9047401007599     
 Born           1   1.2386626059400278E-002
 Born           2   1.0123156377902423E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5917890938048664     
 Born           1   1.7782372613140966E-002
 Born           2   2.0864620781722301E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4532928371553244     
 Born           1   1.6303013611160089E-002
 Born           2   1.8415500416917938E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4532957840719920     
 Born           1   1.6303013611057179E-002
 Born           2   1.8415500429884989E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9057657995258186     
 Born           1   1.6303013611161314E-002
 Born           2   1.8415500449410284E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4532834982852232     
 Born           1   1.7782372613149310E-002
 Born           2   2.0864620755196928E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9057874257316554     
 Born           1   1.6303013611064815E-002
 Born           2   1.8415500453050781E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9057903726477354     
 Born           1   1.6303013611067715E-002
 Born           2   1.8415500431422798E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9057874247173858     
 Born           1   1.7782372613149598E-002
 Born           2   2.0864620770748264E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4532928371555291     
 Born           1   1.6303013611178137E-002
 Born           2   1.8415500432361385E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9057657995250112     
 Born           1   1.6303013611084747E-002
 Born           2   1.8415500447990949E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4532957840763583     
 Born           1   1.6303013611154674E-002
 Born           2   1.8415500424304059E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4532834982857978     
 Born           1   1.7782372613136074E-002
 Born           2   2.0864620775882235E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.124626787447500     
 Born           1   1.2559124185696066E-002
 Born           2   1.0320059940061022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3057841909000096     
 Born           1   1.8010734372452587E-002
 Born           2   2.1254711753713578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4150136930122370     
 Born           1   1.6514101032412676E-002
 Born           2   1.8760348983373985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4150165731050910     
 Born           1   1.6514101032319772E-002
 Born           2   1.8760348974127936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8292176972868575     
 Born           1   1.6514101032434052E-002
 Born           2   1.8760348971659058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4150044792347667     
 Born           1   1.8010734372465132E-002
 Born           2   2.1254711733945767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8292390064276454     
 Born           1   1.6514101032325305E-002
 Born           2   1.8760348970606291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8292418865199176     
 Born           1   1.6514101032301835E-002
 Born           2   1.8760348979892141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8292390054446024     
 Born           1   1.8010734372455404E-002
 Born           2   2.1254711745345902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4150136930124404     
 Born           1   1.6514101032405429E-002
 Born           2   1.8760348979431538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8292176972860776     
 Born           1   1.6514101032325080E-002
 Born           2   1.8760348984262831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4150165731093840     
 Born           1   1.6514101032428785E-002
 Born           2   1.8760348962161606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4150044792353356     
 Born           1   1.8010734372470517E-002
 Born           2   2.1254711724508061E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0780861450855     
 Born           1   1.2559124185696066E-002
 Born           2   1.0320059940061022E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6852156345299152     
 Born           1   1.8010734372452587E-002
 Born           2   2.1254711753713578E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4150136930122370     
 Born           1   1.6514101032412676E-002
 Born           2   1.8760348983373985E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4150165731050910     
 Born           1   1.6514101032319772E-002
 Born           2   1.8760348974127936E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8292176972868575     
 Born           1   1.6514101032434052E-002
 Born           2   1.8760348971659058E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4150044792347667     
 Born           1   1.8010734372465132E-002
 Born           2   2.1254711733945767E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8292390064276454     
 Born           1   1.6514101032325305E-002
 Born           2   1.8760348970606291E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8292418865199176     
 Born           1   1.6514101032301835E-002
 Born           2   1.8760348979892141E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8292390054446024     
 Born           1   1.8010734372455404E-002
 Born           2   2.1254711745345902E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4150136930124404     
 Born           1   1.6514101032405429E-002
 Born           2   1.8760348979431538E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8292176972860776     
 Born           1   1.6514101032325080E-002
 Born           2   1.8760348984262831E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4150165731093840     
 Born           1   1.6514101032428785E-002
 Born           2   1.8760348962161606E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4150044792353356     
 Born           1   1.8010734372470517E-002
 Born           2   2.1254711724508061E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.718054210806468     
 Born           1   1.2768792899158627E-002
 Born           2   1.0556975997808741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4227919994926381     
 Born           1   1.8289097609463217E-002
 Born           2   2.1724208815394823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3736406524830955     
 Born           1   1.6771319040081802E-002
 Born           2   1.9175385743666903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3736434606909613     
 Born           1   1.6771319040006658E-002
 Born           2   1.9175385711862794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7464826137568732     
 Born           1   1.6771319040090608E-002
 Born           2   1.9175385723254686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3736315741049401     
 Born           1   1.8289097609446574E-002
 Born           2   2.1724208817900103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7465035801538944     
 Born           1   1.6771319039970735E-002
 Born           2   1.9175385724132707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7465063883612038     
 Born           1   1.6771319039998629E-002
 Born           2   1.9175385720478783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7465035792043784     
 Born           1   1.8289097609445793E-002
 Born           2   2.1724208815716699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3736406524832971     
 Born           1   1.6771319040099868E-002
 Born           2   1.9175385731081023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7464826137561058     
 Born           1   1.6771319039956847E-002
 Born           2   1.9175385737588937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3736434606951717     
 Born           1   1.6771319040074784E-002
 Born           2   1.9175385727502299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3736315741055001     
 Born           1   1.8289097609439645E-002
 Born           2   2.1724208834917384E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4934006536323     
 Born           1   1.2768792899158627E-002
 Born           2   1.0556975997808741E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7981184381218247     
 Born           1   1.8289097609463217E-002
 Born           2   2.1724208815394823E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3736406524830955     
 Born           1   1.6771319040081802E-002
 Born           2   1.9175385743666903E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3736434606909613     
 Born           1   1.6771319040006658E-002
 Born           2   1.9175385711862794E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7464826137568732     
 Born           1   1.6771319040090608E-002
 Born           2   1.9175385723254686E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3736315741049401     
 Born           1   1.8289097609446574E-002
 Born           2   2.1724208817900103E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7465035801538944     
 Born           1   1.6771319039970735E-002
 Born           2   1.9175385724132707E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7465063883612038     
 Born           1   1.6771319039998629E-002
 Born           2   1.9175385720478783E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7465035792043784     
 Born           1   1.8289097609445793E-002
 Born           2   2.1724208815716699E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3736406524832971     
 Born           1   1.6771319040099868E-002
 Born           2   1.9175385731081023E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7464826137561058     
 Born           1   1.6771319039956847E-002
 Born           2   1.9175385737588937E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3736434606951717     
 Born           1   1.6771319040074784E-002
 Born           2   1.9175385727502299E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3736315741055001     
 Born           1   1.8289097609439645E-002
 Born           2   2.1724208834917384E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.026421785579277     
 Born           1   1.3021053545278006E-002
 Born           2   1.0839264344940957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5622429365378334     
 Born           1   1.8624914102771142E-002
 Born           2   2.2283758500622879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3298053221532022     
 Born           1   1.7081524668716059E-002
 Born           2   1.9670019757601821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3298080546309583     
 Born           1   1.7081524668602240E-002
 Born           2   1.9670019769549841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6588235939578730     
 Born           1   1.7081524668690860E-002
 Born           2   1.9670019782999640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3297963874982672     
 Born           1   1.8624914102778611E-002
 Born           2   2.2283758487579402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6588441971150436     
 Born           1   1.7081524668593535E-002
 Born           2   1.9670019764393447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6588469295922579     
 Born           1   1.7081524668595506E-002
 Born           2   1.9670019771818402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6588441962007581     
 Born           1   1.8624914102767606E-002
 Born           2   2.2283758491416990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3298053221533994     
 Born           1   1.7081524668685892E-002
 Born           2   1.9670019781368807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6588235939571270     
 Born           1   1.7081524668601251E-002
 Born           2   1.9670019761357708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3298080546350781     
 Born           1   1.7081524668691273E-002
 Born           2   1.9670019767654622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3297963874988210     
 Born           1   1.8624914102755283E-002
 Born           2   2.2283758499527686E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4749690033755     
 Born           1   1.3021053545278006E-002
 Born           2   1.0839264344940957E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9327426327671073     
 Born           1   1.8624914102771142E-002
 Born           2   2.2283758500622879E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3298053221532022     
 Born           1   1.7081524668716059E-002
 Born           2   1.9670019757601821E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3298080546309583     
 Born           1   1.7081524668602240E-002
 Born           2   1.9670019769549841E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6588235939578730     
 Born           1   1.7081524668690860E-002
 Born           2   1.9670019782999640E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3297963874982672     
 Born           1   1.8624914102778611E-002
 Born           2   2.2283758487579402E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6588441971150436     
 Born           1   1.7081524668593535E-002
 Born           2   1.9670019764393447E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6588469295922579     
 Born           1   1.7081524668595506E-002
 Born           2   1.9670019771818402E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6588441962007581     
 Born           1   1.8624914102767606E-002
 Born           2   2.2283758491416990E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3298053221533994     
 Born           1   1.7081524668685892E-002
 Born           2   1.9670019781368807E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6588235939571270     
 Born           1   1.7081524668601251E-002
 Born           2   1.9670019761357708E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3298080546350781     
 Born           1   1.7081524668691273E-002
 Born           2   1.9670019767654622E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3297963874988210     
 Born           1   1.8624914102755283E-002
 Born           2   2.2283758499527686E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.108379717911433     
 Born           1   1.3322009937996466E-002
 Born           2   1.1173060995173826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7262636710624237     
 Born           1   1.9026550533921511E-002
 Born           2   2.2945537108220274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2840600763835845     
 Born           1   1.7452419844425485E-002
 Born           2   2.0255012884580615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2840627304193242     
 Born           1   1.7452419844336185E-002
 Born           2   2.0255012869957041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5673452458553250     
 Born           1   1.7452419844443980E-002
 Born           2   2.0255012907188408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2840512921137575     
 Born           1   1.9026550533900424E-002
 Born           2   2.2945537134839389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5673654697347938     
 Born           1   1.7452419844326425E-002
 Born           2   2.0255012907308213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5673681237700183     
 Born           1   1.7452419844318189E-002
 Born           2   2.0255012895824035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5673654688569334     
 Born           1   1.9026550533908917E-002
 Born           2   2.2945537137265067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2840600763837751     
 Born           1   1.7452419844441944E-002
 Born           2   2.0255012881528253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5673452458545967     
 Born           1   1.7452419844324673E-002
 Born           2   2.0255012905091453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2840627304233534     
 Born           1   1.7452419844427955E-002
 Born           2   2.0255012878559850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2840512921142961     
 Born           1   1.9026550533904063E-002
 Born           2   2.2945537144269352E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.34437669120848     
 Born           1   1.3322009937996466E-002
 Born           2   1.1173060995173826E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0910146189484928     
 Born           1   1.9026550533921511E-002
 Born           2   2.2945537108220274E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2840600763835845     
 Born           1   1.7452419844425485E-002
 Born           2   2.0255012884580615E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2840627304193242     
 Born           1   1.7452419844336185E-002
 Born           2   2.0255012869957041E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5673452458553250     
 Born           1   1.7452419844443980E-002
 Born           2   2.0255012907188408E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2840512921137575     
 Born           1   1.9026550533900424E-002
 Born           2   2.2945537134839389E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5673654697347938     
 Born           1   1.7452419844326425E-002
 Born           2   2.0255012907308213E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5673681237700183     
 Born           1   1.7452419844318189E-002
 Born           2   2.0255012895824035E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5673654688569334     
 Born           1   1.9026550533908917E-002
 Born           2   2.2945537137265067E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2840600763837751     
 Born           1   1.7452419844441944E-002
 Born           2   2.0255012881528253E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5673452458545967     
 Born           1   1.7452419844324673E-002
 Born           2   2.0255012905091453E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2840627304233534     
 Born           1   1.7452419844427955E-002
 Born           2   2.0255012878559850E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2840512921142961     
 Born           1   1.9026550533904063E-002
 Born           2   2.2945537144269352E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.063907149160297     
 Born           1   1.3678292389992920E-002
 Born           2   1.1565172805120477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9160478627309248     
 Born           1   1.9503072919493186E-002
 Born           2   2.3723045210211456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2367931220994497     
 Born           1   1.7892354366173587E-002
 Born           2   2.0942298185678244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2367956959478330     
 Born           1   1.7892354366073289E-002
 Born           2   2.0942298165034242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4734551930325628     
 Born           1   1.7892354366177539E-002
 Born           2   2.0942298197971416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2399402180480292     
 Born           1   1.9503072919490952E-002
 Born           2   2.3723045202630860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4728437301004069     
 Born           1   1.7892354366059324E-002
 Born           2   2.0942298196929176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4734551930289514     
 Born           1   1.7892354366056309E-002
 Born           2   2.0942298182489097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4728437292597301     
 Born           1   1.9503072919461698E-002
 Born           2   2.3723045227996203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2367931220996358     
 Born           1   1.7892354366183104E-002
 Born           2   2.0942298159698456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4734551930341784     
 Born           1   1.7892354366068501E-002
 Born           2   2.0942298185849598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2367956959517690     
 Born           1   1.7892354366164844E-002
 Born           2   2.0942298180707885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2399402180486385     
 Born           1   1.9503072919478556E-002
 Born           2   2.3723045236501146E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.40231722247324     
 Born           1   1.3678292389992920E-002
 Born           2   1.1565172805120477E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2738110258071096     
 Born           1   1.9503072919493186E-002
 Born           2   2.3723045210211456E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2367931220994497     
 Born           1   1.7892354366173587E-002
 Born           2   2.0942298185678244E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2367956959478330     
 Born           1   1.7892354366073289E-002
 Born           2   2.0942298165034242E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4734551930325628     
 Born           1   1.7892354366177539E-002
 Born           2   2.0942298197971416E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2399402180480292     
 Born           1   1.9503072919490952E-002
 Born           2   2.3723045202630860E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4728437301004069     
 Born           1   1.7892354366059324E-002
 Born           2   2.0942298196929176E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4734551930289514     
 Born           1   1.7892354366056309E-002
 Born           2   2.0942298182489097E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4728437292597301     
 Born           1   1.9503072919461698E-002
 Born           2   2.3723045227996203E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2367931220996358     
 Born           1   1.7892354366183104E-002
 Born           2   2.0942298159698456E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4734551930341784     
 Born           1   1.7892354366068501E-002
 Born           2   2.0942298185849598E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2367956959517690     
 Born           1   1.7892354366164844E-002
 Born           2   2.0942298180707885E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2399402180486385     
 Born           1   1.9503072919478556E-002
 Born           2   2.3723045236501146E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.037651377017493     
 Born           1   1.4096709174260117E-002
 Born           2   1.2022796591717022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1305763358462340     
 Born           1   2.0063775336649367E-002
 Born           2   2.4630564273926368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2505540670860680     
 Born           1   1.8409893928853911E-002
 Born           2   2.1744500699845541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1881126652163441     
 Born           1   1.8409893928738444E-002
 Born           2   2.1744500697095198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5076890578233169     
 Born           1   1.8409893928825829E-002
 Born           2   2.1744500700655152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2571350493519660     
 Born           1   2.0063775336648361E-002
 Born           2   2.4630564296135023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3754904175622844     
 Born           1   1.8409893928735738E-002
 Born           2   2.1744500689184154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5076890578196327     
 Born           1   1.8409893928729566E-002
 Born           2   2.1744500694901651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3754904167592876     
 Born           1   2.0063775336630233E-002
 Born           2   2.4630564295694265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2505540670866089     
 Born           1   1.8409893928842961E-002
 Born           2   2.1744500711558221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5076890578250053     
 Born           1   1.8409893928728587E-002
 Born           2   2.1744500688069618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1881126652201841     
 Born           1   1.8409893928855604E-002
 Born           2   2.1744500704847288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2571350493525824     
 Born           1   2.0063775336622614E-002
 Born           2   2.4630564295896055E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.90350507733240     
 Born           1   1.4096709174260117E-002
 Born           2   1.2022796591717022E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4796312986206672     
 Born           1   2.0063775336649367E-002
 Born           2   2.4630564273926368E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2505540670860680     
 Born           1   1.8409893928853911E-002
 Born           2   2.1744500699845541E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1881126652163441     
 Born           1   1.8409893928738444E-002
 Born           2   2.1744500697095198E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5076890578233169     
 Born           1   1.8409893928825829E-002
 Born           2   2.1744500700655152E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2571350493519660     
 Born           1   2.0063775336648361E-002
 Born           2   2.4630564296135023E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3754904175622844     
 Born           1   1.8409893928735738E-002
 Born           2   2.1744500689184154E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5076890578196327     
 Born           1   1.8409893928729566E-002
 Born           2   2.1744500694901651E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3754904167592876     
 Born           1   2.0063775336630233E-002
 Born           2   2.4630564295694265E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2505540670866089     
 Born           1   1.8409893928842961E-002
 Born           2   2.1744500711558221E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5076890578250053     
 Born           1   1.8409893928728587E-002
 Born           2   2.1744500688069618E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1881126652201841     
 Born           1   1.8409893928855604E-002
 Born           2   2.1744500704847288E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2571350493525824     
 Born           1   2.0063775336622614E-002
 Born           2   2.4630564295896055E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.205084981835689     
 Born           1   1.4583564358538787E-002
 Born           2   1.2552926992125091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3644772958069860     
 Born           1   2.0717268203301401E-002
 Born           2   2.5682016193475267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2723948827871410     
 Born           1   1.9012983225612557E-002
 Born           2   2.2673930378457064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2038297117036270     
 Born           1   1.9012983225473883E-002
 Born           2   2.2673930370585211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5515526508231003     
 Born           1   1.9012983225610059E-002
 Born           2   2.2673930369238814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2791578374353865     
 Born           1   2.0717268203316531E-002
 Born           2   2.5682016191387385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2746506514244302     
 Born           1   1.9012983225497503E-002
 Born           2   2.2673930372630859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5515526508193194     
 Born           1   1.9012983225469092E-002
 Born           2   2.2673930388425937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2746506506595265     
 Born           1   2.0717268203300471E-002
 Born           2   2.5682016214404337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2723948827876956     
 Born           1   1.9012983225609206E-002
 Born           2   2.2673930384409889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5515526508248660     
 Born           1   1.9012983225479101E-002
 Born           2   2.2673930385535976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2038297117108852     
 Born           1   1.9012983225608949E-002
 Born           2   2.2673930396596725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2791578374360193     
 Born           1   2.0717268203315813E-002
 Born           2   2.5682016206792787E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.02129683676446     
 Born           1   1.4583564358538787E-002
 Born           2   1.2552926992125091E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7024122307274370     
 Born           1   2.0717268203301401E-002
 Born           2   2.5682016193475267E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2723948827871410     
 Born           1   1.9012983225612557E-002
 Born           2   2.2673930378457064E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2038297117036270     
 Born           1   1.9012983225473883E-002
 Born           2   2.2673930370585211E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5515526508231003     
 Born           1   1.9012983225610059E-002
 Born           2   2.2673930369238814E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2791578374353865     
 Born           1   2.0717268203316531E-002
 Born           2   2.5682016191387385E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2746506514244302     
 Born           1   1.9012983225497503E-002
 Born           2   2.2673930372630859E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5515526508193194     
 Born           1   1.9012983225469092E-002
 Born           2   2.2673930388425937E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2746506506595265     
 Born           1   2.0717268203300471E-002
 Born           2   2.5682016214404337E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2723948827876956     
 Born           1   1.9012983225609206E-002
 Born           2   2.2673930384409889E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5515526508248660     
 Born           1   1.9012983225479101E-002
 Born           2   2.2673930385535976E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2038297117108852     
 Born           1   1.9012983225608949E-002
 Born           2   2.2673930396596725E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2791578374360193     
 Born           1   2.0717268203315813E-002
 Born           2   2.5682016206792787E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.721394897708990     
 Born           1   1.5143430009768711E-002
 Born           2   1.3161243531471532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6049906143169510     
 Born           1   2.1469849633128722E-002
 Born           2   2.6888826787660027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2991610657751624     
 Born           1   1.9707449643236830E-002
 Born           2   2.3740695491179299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2306610538423643     
 Born           1   1.9707449643109450E-002
 Born           2   2.3740695483963317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6052945445846865     
 Born           1   1.9707449643232552E-002
 Born           2   2.3740695468430603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3061335619189589     
 Born           1   2.1469849633138711E-002
 Born           2   2.6888826784383064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1824483277718727     
 Born           1   1.9707449643113401E-002
 Born           2   2.3740695475291645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6052945445808007     
 Born           1   1.9707449643114078E-002
 Born           2   2.3740695479256636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1824482878230302     
 Born           1   2.1469849633130509E-002
 Born           2   2.6888826784974472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2991610657757269     
 Born           1   1.9707449643252505E-002
 Born           2   2.3740695473617914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6052945445865445     
 Born           1   1.9707449643127074E-002
 Born           2   2.3740695472361490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2306610538497917     
 Born           1   1.9707449643234114E-002
 Born           2   2.3740695476052683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3061335619195988     
 Born           1   2.1469849633122481E-002
 Born           2   2.6888826792279233E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.79794744236347     
 Born           1   1.5143430009768711E-002
 Born           2   1.3161243531471532E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9284857435278724     
 Born           1   2.1469849633128722E-002
 Born           2   2.6888826787660027E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2991610657751624     
 Born           1   1.9707449643236830E-002
 Born           2   2.3740695491179299E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2306610538423643     
 Born           1   1.9707449643109450E-002
 Born           2   2.3740695483963317E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6052945445846865     
 Born           1   1.9707449643232552E-002
 Born           2   2.3740695468430603E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3061335619189589     
 Born           1   2.1469849633138711E-002
 Born           2   2.6888826784383064E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1824483277718727     
 Born           1   1.9707449643113401E-002
 Born           2   2.3740695475291645E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6052945445808007     
 Born           1   1.9707449643114078E-002
 Born           2   2.3740695479256636E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1824482878230302     
 Born           1   2.1469849633130509E-002
 Born           2   2.6888826784974472E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2991610657757269     
 Born           1   1.9707449643252505E-002
 Born           2   2.3740695473617914E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6052945445865445     
 Born           1   1.9707449643127074E-002
 Born           2   2.3740695472361490E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2306610538497917     
 Born           1   1.9707449643234114E-002
 Born           2   2.3740695476052683E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3061335619195988     
 Born           1   2.1469849633122481E-002
 Born           2   2.6888826792279233E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.622926542518304     
 Born           1   1.5777091163330460E-002
 Born           2   1.3850191907654044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8289714544632032     
 Born           1   2.2322793565359916E-002
 Born           2   2.8256247021645464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3304421178828174     
 Born           1   2.0494510141560729E-002
 Born           2   2.4949453621229038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2619242998919566     
 Born           1   2.0494510141427235E-002
 Born           2   2.4949453623562918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6680934125095126     
 Born           1   2.0494510141555091E-002
 Born           2   2.4949453617574490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3376513951680788     
 Born           1   2.2322793565366410E-002
 Born           2   2.8256247011262158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2434559206374667     
 Born           1   2.0494510141423936E-002
 Born           2   2.4949453606473293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6680934125055096     
 Born           1   2.0494510141428186E-002
 Born           2   2.4949453608111885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2434557992285731     
 Born           1   2.2322793565370386E-002
 Born           2   2.8256247011132074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3304421178833925     
 Born           1   2.0494510141545633E-002
 Born           2   2.4949453632184745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6680934125114755     
 Born           1   2.0494510141420761E-002
 Born           2   2.4949453613757895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2619242998995808     
 Born           1   2.0494510141572570E-002
 Born           2   2.4949453618881523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3376513951687357     
 Born           1   2.2322793565375545E-002
 Born           2   2.8256247009814358E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.07640584898968     
 Born           1   1.5777091163330460E-002
 Born           2   1.3850191907654044E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1336953001846863     
 Born           1   2.2322793565359916E-002
 Born           2   2.8256247021645464E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3304421178828174     
 Born           1   2.0494510141560729E-002
 Born           2   2.4949453621229038E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2619242998919566     
 Born           1   2.0494510141427235E-002
 Born           2   2.4949453623562918E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6680934125095126     
 Born           1   2.0494510141555091E-002
 Born           2   2.4949453617574490E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3376513951680788     
 Born           1   2.2322793565366410E-002
 Born           2   2.8256247011262158E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2434559206374667     
 Born           1   2.0494510141423936E-002
 Born           2   2.4949453606473293E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6680934125055096     
 Born           1   2.0494510141428186E-002
 Born           2   2.4949453608111885E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2434557992285731     
 Born           1   2.2322793565370386E-002
 Born           2   2.8256247011132074E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3304421178833925     
 Born           1   2.0494510141545633E-002
 Born           2   2.4949453632184745E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6680934125114755     
 Born           1   2.0494510141420761E-002
 Born           2   2.4949453613757895E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2619242998995808     
 Born           1   2.0494510141572570E-002
 Born           2   2.4949453618881523E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3376513951687357     
 Born           1   2.2322793565375545E-002
 Born           2   2.8256247009814358E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.853340600061824     
 Born           1   1.6478380948136438E-002
 Born           2   1.4615948057167316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3088479226896554     
 Born           1   2.3268185958696810E-002
 Born           2   2.9777536205754016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3649717375944239     
 Born           1   2.1366941066940696E-002
 Born           2   2.6294274150191334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2963885094539291     
 Born           1   2.1366941066768369E-002
 Born           2   2.6294274175427969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7374133228808306     
 Born           1   2.1366941066926912E-002
 Born           2   2.6294274162049772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3724417079253524     
 Born           1   2.3268185958695613E-002
 Born           2   2.9777536196517321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3107213819562720     
 Born           1   2.1366941066779950E-002
 Born           2   2.6294274161408869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7374133228766890     
 Born           1   2.1366941066762603E-002
 Born           2   2.6294274172218555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3107211700043022     
 Born           1   2.3268185958693986E-002
 Born           2   2.9777536201013067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3649717375950141     
 Born           1   2.1366941066903723E-002
 Born           2   2.6294274180569354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7374133228829001     
 Born           1   2.1366941066755834E-002
 Born           2   2.6294274180726459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2963885094617491     
 Born           1   2.1366941066910623E-002
 Born           2   2.6294274163958333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3724417079260198     
 Born           1   2.3268185958695876E-002
 Born           2   2.9777536202784915E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.41356568798085     
 Born           1   1.6478380948136438E-002
 Born           2   1.4615948057167316E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3088479226896554     
 Born           1   2.3268185958696810E-002
 Born           2   2.9777536205754016E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3649717375944239     
 Born           1   2.1366941066940696E-002
 Born           2   2.6294274150191334E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2963885094539291     
 Born           1   2.1366941066768369E-002
 Born           2   2.6294274175427969E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7374133228808306     
 Born           1   2.1366941066926912E-002
 Born           2   2.6294274162049772E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3724417079253524     
 Born           1   2.3268185958695613E-002
 Born           2   2.9777536196517321E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3107213819562720     
 Born           1   2.1366941066779950E-002
 Born           2   2.6294274161408869E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7374133228766890     
 Born           1   2.1366941066762603E-002
 Born           2   2.6294274172218555E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3107211700043022     
 Born           1   2.3268185958693986E-002
 Born           2   2.9777536201013067E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3649717375950141     
 Born           1   2.1366941066903723E-002
 Born           2   2.6294274180569354E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7374133228829001     
 Born           1   2.1366941066755834E-002
 Born           2   2.6294274180726459E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2963885094617491     
 Born           1   2.1366941066910623E-002
 Born           2   2.6294274163958333E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3724417079260198     
 Born           1   2.3268185958695876E-002
 Born           2   2.9777536202784915E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.128961554448090     
 Born           1   1.7229855916111595E-002
 Born           2   1.5444139298883900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9269362965592549     
 Born           1   2.4283233872242089E-002
 Born           2   3.1425741827788716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4002346875558840     
 Born           1   2.2303839573412892E-002
 Born           2   2.7751376795689152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3316062250788581     
 Born           1   2.2303839573275506E-002
 Born           2   2.7751376785221356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8082157716625007     
 Born           1   2.2303839573417614E-002
 Born           2   2.7751376790600208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4079812345425649     
 Born           1   2.4283233872255609E-002
 Born           2   3.1425741822901499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3796513240492123     
 Born           1   2.2303839573264924E-002
 Born           2   2.7751376789529044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8082157716582223     
 Born           1   2.2303839573260143E-002
 Born           2   2.7751376792770032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3796510123501680     
 Born           1   2.4283233872250141E-002
 Born           2   3.1425741834799710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4002346875564879     
 Born           1   2.2303839573420286E-002
 Born           2   2.7751376807672015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8082157716646901     
 Born           1   2.2303839573270156E-002
 Born           2   2.7751376800071900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3316062250868987     
 Born           1   2.2303839573416445E-002
 Born           2   2.7751376802270201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4079812345432483     
 Born           1   2.4283233872242384E-002
 Born           2   3.1425741826929547E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.99081977276887     
 Born           1   1.7229855916111595E-002
 Born           2   1.5444139298883900E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9269362965592549     
 Born           1   2.4283233872242089E-002
 Born           2   3.1425741827788716E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4002346875558840     
 Born           1   2.2303839573412892E-002
 Born           2   2.7751376795689152E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3316062250788581     
 Born           1   2.2303839573275506E-002
 Born           2   2.7751376785221356E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8082157716625007     
 Born           1   2.2303839573417614E-002
 Born           2   2.7751376790600208E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4079812345425649     
 Born           1   2.4283233872255609E-002
 Born           2   3.1425741822901499E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3796513240492123     
 Born           1   2.2303839573264924E-002
 Born           2   2.7751376789529044E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8082157716582223     
 Born           1   2.2303839573260143E-002
 Born           2   2.7751376792770032E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3796510123501680     
 Born           1   2.4283233872250141E-002
 Born           2   3.1425741834799710E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4002346875564879     
 Born           1   2.2303839573420286E-002
 Born           2   2.7751376807672015E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8082157716646901     
 Born           1   2.2303839573270156E-002
 Born           2   2.7751376800071900E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3316062250868987     
 Born           1   2.2303839573416445E-002
 Born           2   2.7751376802270201E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4079812345432483     
 Born           1   2.4283233872242384E-002
 Born           2   3.1425741826929547E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.026924779774376     
 Born           1   1.7998018840525425E-002
 Born           2   1.6304867526769143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5937251665562435     
 Born           1   2.5323929192315818E-002
 Born           2   3.3144051860979690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4321119963369959     
 Born           1   2.3264784271966803E-002
 Born           2   2.9270605807360493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3635657384480790     
 Born           1   2.3264784271805092E-002
 Born           2   2.9270605804614029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8722482800043103     
 Born           1   2.3264784271951500E-002
 Born           2   2.9270605813498087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4401364685807621     
 Born           1   2.5323929192316096E-002
 Born           2   3.3144051861999795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4426906017830889     
 Born           1   2.3264784271809141E-002
 Born           2   2.9270605814668985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8722482799998890     
 Born           1   2.3264784271811150E-002
 Born           2   2.9270605815510126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4426901818912192     
 Born           1   2.5323929192307682E-002
 Born           2   3.3144051871133270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4321119963376110     
 Born           1   2.3264784271972792E-002
 Born           2   2.9270605807661698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8722482800066160     
 Born           1   2.3264784271804586E-002
 Born           2   2.9270605808981487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3635657384563125     
 Born           1   2.3264784271986326E-002
 Born           2   2.9270605792837066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4401364685814562     
 Born           1   2.5323929192294484E-002
 Born           2   3.3144051868170213E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.57060284082002     
 Born           1   1.7998018840525425E-002
 Born           2   1.6304867526769143E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5937251665562435     
 Born           1   2.5323929192315818E-002
 Born           2   3.3144051860979690E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4321119963369959     
 Born           1   2.3264784271966803E-002
 Born           2   2.9270605807360493E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3635657384480790     
 Born           1   2.3264784271805092E-002
 Born           2   2.9270605804614029E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8722482800043103     
 Born           1   2.3264784271951500E-002
 Born           2   2.9270605813498087E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4401364685807621     
 Born           1   2.5323929192316096E-002
 Born           2   3.3144051861999795E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4426906017830889     
 Born           1   2.3264784271809141E-002
 Born           2   2.9270605814668985E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8722482799998890     
 Born           1   2.3264784271811150E-002
 Born           2   2.9270605815510126E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4426901818912192     
 Born           1   2.5323929192307682E-002
 Born           2   3.3144051871133270E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4321119963376110     
 Born           1   2.3264784271972792E-002
 Born           2   2.9270605807661698E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8722482800066160     
 Born           1   2.3264784271804586E-002
 Born           2   2.9270605808981487E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3635657384563125     
 Born           1   2.3264784271986326E-002
 Born           2   2.9270605792837066E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4401364685814562     
 Born           1   2.5323929192294484E-002
 Born           2   3.3144051868170213E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.060752222491914     
 Born           1   1.8730332370814989E-002
 Born           2   1.7149048503547076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2674671369613275     
 Born           1   2.6320900931234355E-002
 Born           2   3.4838410427573066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4548255147383014     
 Born           1   2.4185998369733893E-002
 Born           2   3.0768898429302201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3866337065404277     
 Born           1   2.4185998369577393E-002
 Born           2   3.0768898412517314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9179325138572070     
 Born           1   2.4185998369742358E-002
 Born           2   3.0768898438334099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4631072258590945     
 Born           1   2.6320900931240419E-002
 Born           2   3.4838410429979270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4892000766986255     
 Born           1   2.4185998369558870E-002
 Born           2   3.0768898441598327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9179325138526568     
 Born           1   2.4185998369564757E-002
 Born           2   3.0768898429615257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4891995423565012     
 Born           1   2.6320900931236825E-002
 Born           2   3.4838410437960556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4548255147389155     
 Born           1   2.4185998369752597E-002
 Born           2   3.0768898431598934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9179325138596184     
 Born           1   2.4185998369577102E-002
 Born           2   3.0768898424322582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3866337065488206     
 Born           1   2.4185998369749825E-002
 Born           2   3.0768898428516744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4631072258597899     
 Born           1   2.6320900931224061E-002
 Born           2   3.4838410438338780E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.58674390439535     
 Born           1   1.8730332370814989E-002
 Born           2   1.7149048503547076E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2674671369613275     
 Born           1   2.6320900931234355E-002
 Born           2   3.4838410427573066E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4548255147383014     
 Born           1   2.4185998369733893E-002
 Born           2   3.0768898429302201E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3866337065404277     
 Born           1   2.4185998369577393E-002
 Born           2   3.0768898412517314E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9179325138572070     
 Born           1   2.4185998369742358E-002
 Born           2   3.0768898438334099E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4631072258590945     
 Born           1   2.6320900931240419E-002
 Born           2   3.4838410429979270E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4892000766986255     
 Born           1   2.4185998369558870E-002
 Born           2   3.0768898441598327E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9179325138526568     
 Born           1   2.4185998369564757E-002
 Born           2   3.0768898429615257E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4891995423565012     
 Born           1   2.6320900931236825E-002
 Born           2   3.4838410437960556E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4548255147389155     
 Born           1   2.4185998369752597E-002
 Born           2   3.0768898431598934E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9179325138596184     
 Born           1   2.4185998369577102E-002
 Born           2   3.0768898424322582E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3866337065488206     
 Born           1   2.4185998369749825E-002
 Born           2   3.0768898428516744E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4631072258597899     
 Born           1   2.6320900931224061E-002
 Born           2   3.4838410438338780E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.482922137681271     
 Born           1   1.9358140010521684E-002
 Born           2   1.7910030429691549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8838914339508399     
 Born           1   2.7182732865851763E-002
 Born           2   3.6379782633847268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4615854256817538     
 Born           1   2.4983369622204821E-002
 Born           2   3.2132270156564616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3941818561725552     
 Born           1   2.4983369622039328E-002
 Born           2   3.2132270151099560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9316607447047023     
 Born           1   2.4983369622190402E-002
 Born           2   3.2132270167229737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4700755949350697     
 Born           1   2.7182732865857560E-002
 Born           2   3.6379782618283742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5066221597532534     
 Born           1   2.4983369622032670E-002
 Born           2   3.2132270149826618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9316607447000465     
 Born           1   2.4983369622022293E-002
 Born           2   3.2132270165070372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5066215087988644     
 Born           1   2.7182732865860395E-002
 Born           2   3.6379782615704412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4615854256823604     
 Born           1   2.4983369622194503E-002
 Born           2   3.2132270171582599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9316607447072105     
 Born           1   2.4983369622029152E-002
 Born           2   3.2132270145402369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3941818561810395     
 Born           1   2.4983369622216235E-002
 Born           2   3.2132270150244436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4700755949357633     
 Born           1   2.7182732865845730E-002
 Born           2   3.6379782614250192E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.46813403208000     
 Born           1   1.9358140010521684E-002
 Born           2   1.7910030429691549E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8838914339508399     
 Born           1   2.7182732865851763E-002
 Born           2   3.6379782633847268E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4615854256817538     
 Born           1   2.4983369622204821E-002
 Born           2   3.2132270156564616E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3941818561725552     
 Born           1   2.4983369622039328E-002
 Born           2   3.2132270151099560E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9316607447047023     
 Born           1   2.4983369622190402E-002
 Born           2   3.2132270167229737E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4700755949350697     
 Born           1   2.7182732865857560E-002
 Born           2   3.6379782618283742E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5066221597532534     
 Born           1   2.4983369622032670E-002
 Born           2   3.2132270149826618E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9316607447000465     
 Born           1   2.4983369622022293E-002
 Born           2   3.2132270165070372E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5066215087988644     
 Born           1   2.7182732865860395E-002
 Born           2   3.6379782615704412E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4615854256823604     
 Born           1   2.4983369622194503E-002
 Born           2   3.2132270171582599E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9316607447072105     
 Born           1   2.4983369622029152E-002
 Born           2   3.2132270145402369E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3941818561810395     
 Born           1   2.4983369622216235E-002
 Born           2   3.2132270150244436E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4700755949357633     
 Born           1   2.7182732865845730E-002
 Born           2   3.6379782614250192E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.291475441294587     
 Born           1   1.9809678067836775E-002
 Born           2   1.8514906622902901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3665679365715615     
 Born           1   2.7812346296018843E-002
 Born           2   3.7624633127881710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4462506942685094     
 Born           1   2.5567488451342876E-002
 Born           2   3.3233887469860077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3802017155718085     
 Born           1   2.5567488451153302E-002
 Born           2   3.3233887481310085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9011222231053333     
 Born           1   2.5567488451338251E-002
 Born           2   3.3233887474023373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4548718602446478     
 Born           1   2.7812346296026049E-002
 Born           2   3.7624633127764020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4835154952983363     
 Born           1   2.5567488451156944E-002
 Born           2   3.3233887487588707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9011222231006100     
 Born           1   2.5567488451159227E-002
 Born           2   3.3233887473876348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4835147315723880     
 Born           1   2.7812346296010673E-002
 Born           2   3.7624633139557808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4462506942691018     
 Born           1   2.5567488451326642E-002
 Born           2   3.3233887481922944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9011222231079055     
 Born           1   2.5567488451165955E-002
 Born           2   3.3233887470767568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3802017155802830     
 Born           1   2.5567488451333907E-002
 Born           2   3.3233887484777039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4548718602453317     
 Born           1   2.7812346296014420E-002
 Born           2   3.7624633131253863E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.21914347665700     
 Born           1   1.9809678067836775E-002
 Born           2   1.8514906622902901E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3665679365715615     
 Born           1   2.7812346296018843E-002
 Born           2   3.7624633127881710E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4462506942685094     
 Born           1   2.5567488451342876E-002
 Born           2   3.3233887469860077E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3802017155718085     
 Born           1   2.5567488451153302E-002
 Born           2   3.3233887481310085E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9011222231053333     
 Born           1   2.5567488451338251E-002
 Born           2   3.3233887474023373E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4548718602446478     
 Born           1   2.7812346296026049E-002
 Born           2   3.7624633127764020E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4835154952983363     
 Born           1   2.5567488451156944E-002
 Born           2   3.3233887487588707E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9011222231006100     
 Born           1   2.5567488451159227E-002
 Born           2   3.3233887473876348E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4835147315723880     
 Born           1   2.7812346296010673E-002
 Born           2   3.7624633139557808E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4462506942691018     
 Born           1   2.5567488451326642E-002
 Born           2   3.3233887481922944E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9011222231079055     
 Born           1   2.5567488451165955E-002
 Born           2   3.3233887470767568E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3802017155802830     
 Born           1   2.5567488451333907E-002
 Born           2   3.3233887484777039E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4548718602453317     
 Born           1   2.7812346296014420E-002
 Born           2   3.7624633131253863E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.542761168379627     
 Born           1   2.0032433218204651E-002
 Born           2   1.8905631332059398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6510354949462300     
 Born           1   2.8136135618627212E-002
 Born           2   3.8454768439770964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4057169616893463     
 Born           1   2.5870438370949735E-002
 Born           2   3.3969254547136156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3416322387162549     
 Born           1   2.5870438370743737E-002
 Born           2   3.3969254533344894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8200881102489106     
 Born           1   2.5870438370941391E-002
 Born           2   3.3969254525323763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4143715396332497     
 Born           1   2.8136135618630074E-002
 Born           2   3.8454768426944127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4139518807902105     
 Born           1   2.5870438370757382E-002
 Born           2   3.3969254518991691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8200881102441775     
 Born           1   2.5870438370746110E-002
 Born           2   3.3969254521578292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4139510151213770     
 Born           1   2.8136135618599546E-002
 Born           2   3.8454768453207834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4057169616899108     
 Born           1   2.5870438370952091E-002
 Born           2   3.3969254520553220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8200881102515156     
 Born           1   2.5870438370762118E-002
 Born           2   3.3969254524579574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3416322387246082     
 Born           1   2.5870438370956192E-002
 Born           2   3.3969254513854165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4143715396339038     
 Born           1   2.8136135618623062E-002
 Born           2   3.8454768445967260E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.06960110828584     
 Born           1   2.0032433218204651E-002
 Born           2   1.8905631332059398E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6510354949462300     
 Born           1   2.8136135618627212E-002
 Born           2   3.8454768439770964E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4057169616893463     
 Born           1   2.5870438370949735E-002
 Born           2   3.3969254547136156E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3416322387162549     
 Born           1   2.5870438370743737E-002
 Born           2   3.3969254533344894E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8200881102489106     
 Born           1   2.5870438370941391E-002
 Born           2   3.3969254525323763E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4143715396332497     
 Born           1   2.8136135618630074E-002
 Born           2   3.8454768426944127E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4139518807902105     
 Born           1   2.5870438370757382E-002
 Born           2   3.3969254518991691E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8200881102441775     
 Born           1   2.5870438370746110E-002
 Born           2   3.3969254521578292E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4139510151213770     
 Born           1   2.8136135618599546E-002
 Born           2   3.8454768453207834E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4057169616899108     
 Born           1   2.5870438370952091E-002
 Born           2   3.3969254520553220E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8200881102515156     
 Born           1   2.5870438370762118E-002
 Born           2   3.3969254524579574E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3416322387246082     
 Born           1   2.5870438370956192E-002
 Born           2   3.3969254513854165E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4143715396339038     
 Born           1   2.8136135618623062E-002
 Born           2   3.8454768445967260E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.668784916559190     
 Born           1   2.0014937871931038E-002
 Born           2   1.9061147140019525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7124591861031604     
 Born           1   2.8133756011742554E-002
 Born           2   3.8821119517217147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3418529840172648     
 Born           1   2.5873227145312792E-002
 Born           2   3.4294901192126763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2802534939014687     
 Born           1   2.5873227145108944E-002
 Born           2   3.4294901193966620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6922931970109101     
 Born           1   2.5873227145308642E-002
 Born           2   3.4294901196765535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3504406648982417     
 Born           1   2.8133756011755350E-002
 Born           2   3.8821119518019850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3011185638385587     
 Born           1   2.5873227145107511E-002
 Born           2   3.4294901198231201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6922931970062143     
 Born           1   2.5873227145111092E-002
 Born           2   3.4294901186996386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3011176131925337     
 Born           1   2.8133756011749056E-002
 Born           2   3.8821119526218411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3418529840177875     
 Born           1   2.5873227145301592E-002
 Born           2   3.4294901194473817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6922931970134911     
 Born           1   2.5873227145108854E-002
 Born           2   3.4294901185334778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2802534939096040     
 Born           1   2.5873227145308444E-002
 Born           2   3.4294901185622946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3504406648988607     
 Born           1   2.8133756011750652E-002
 Born           2   3.8821119526951704E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.78607778137814     
 Born           1   2.0014937871931038E-002
 Born           2   1.9061147140019525E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7124591861031604     
 Born           1   2.8133756011742554E-002
 Born           2   3.8821119517217147E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3418529840172648     
 Born           1   2.5873227145312792E-002
 Born           2   3.4294901192126763E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2802534939014687     
 Born           1   2.5873227145108944E-002
 Born           2   3.4294901193966620E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6922931970109101     
 Born           1   2.5873227145308642E-002
 Born           2   3.4294901196765535E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3504406648982417     
 Born           1   2.8133756011755350E-002
 Born           2   3.8821119518019850E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3011185638385587     
 Born           1   2.5873227145107511E-002
 Born           2   3.4294901198231201E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6922931970062143     
 Born           1   2.5873227145111092E-002
 Born           2   3.4294901186996386E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3011176131925337     
 Born           1   2.8133756011749056E-002
 Born           2   3.8821119526218411E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3418529840177875     
 Born           1   2.5873227145301592E-002
 Born           2   3.4294901194473817E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6922931970134911     
 Born           1   2.5873227145108854E-002
 Born           2   3.4294901185334778E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2802534939096040     
 Born           1   2.5873227145308444E-002
 Born           2   3.4294901185622946E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3504406648988607     
 Born           1   2.8133756011750652E-002
 Born           2   3.8821119526951704E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.711936749014171     
 Born           1   1.9793821401053274E-002
 Born           2   1.9006633253545105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6492179267373235     
 Born           1   2.7849813233478550E-002
 Born           2   3.8764924558057132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2615951818455540     
 Born           1   2.5616605672923905E-002
 Born           2   3.4247126818642155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2027893151709796     
 Born           1   2.5616605672717729E-002
 Born           2   3.4247126842576609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5316278239727303     
 Born           1   2.5616605672927353E-002
 Born           2   3.4247126824924239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2700331527600093     
 Born           1   2.7849813233466216E-002
 Born           2   3.8764924561601165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1575554426435151     
 Born           1   2.5616605672717729E-002
 Born           2   3.4247126828703504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5316278239681163     
 Born           1   2.5616605672720068E-002
 Born           2   3.4247126827095490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1575544273577512     
 Born           1   2.7849813233484233E-002
 Born           2   3.8764924557965557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2615951818460451     
 Born           1   2.5616605672918503E-002
 Born           2   3.4247126836306987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5316278239752785     
 Born           1   2.5616605672725987E-002
 Born           2   3.4247126831216115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2027893151788396     
 Born           1   2.5616605672920120E-002
 Born           2   3.4247126833958984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2700331527605981     
 Born           1   2.7849813233465866E-002
 Born           2   3.8764924561595276E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.32557055487189     
 Born           1   1.9793821401053274E-002
 Born           2   1.9006633253545105E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6492179267373235     
 Born           1   2.7849813233478550E-002
 Born           2   3.8764924558057132E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2615951818455540     
 Born           1   2.5616605672923905E-002
 Born           2   3.4247126818642155E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2027893151709796     
 Born           1   2.5616605672717729E-002
 Born           2   3.4247126842576609E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5316278239727303     
 Born           1   2.5616605672927353E-002
 Born           2   3.4247126824924239E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2700331527600093     
 Born           1   2.7849813233466216E-002
 Born           2   3.8764924561601165E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1575554426435151     
 Born           1   2.5616605672717729E-002
 Born           2   3.4247126828703504E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5316278239681163     
 Born           1   2.5616605672720068E-002
 Born           2   3.4247126827095490E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1575544273577512     
 Born           1   2.7849813233484233E-002
 Born           2   3.8764924557965557E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2615951818460451     
 Born           1   2.5616605672918503E-002
 Born           2   3.4247126836306987E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5316278239752785     
 Born           1   2.5616605672725987E-002
 Born           2   3.4247126831216115E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2027893151788396     
 Born           1   2.5616605672920120E-002
 Born           2   3.4247126833958984E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2700331527605981     
 Born           1   2.7849813233465866E-002
 Born           2   3.8764924561595276E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.278001941663042     
 Born           1   1.9440889518685878E-002
 Born           2   1.8803489150056017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4680173196869841     
 Born           1   2.7378888202534899E-002
 Born           2   3.8401778097816410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1749629576812581     
 Born           1   2.5187358808311581E-002
 Born           2   3.3927943690036463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1189818391205049     
 Born           1   2.5187358808117302E-002
 Born           2   3.3927943678048711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3581630904060411     
 Born           1   2.5187358808315102E-002
 Born           2   3.3927943680103782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1832006970233198     
 Born           1   2.7378888202539906E-002
 Born           2   3.8401778091416141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0015562483897469     
 Born           1   2.5187358808116629E-002
 Born           2   3.3927943675860709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3581630904015345     
 Born           1   2.5187358808111515E-002
 Born           2   3.3927943683268968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0015551885787897     
 Born           1   2.7378888202537248E-002
 Born           2   3.8401778094064400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1749629576817071     
 Born           1   2.5187358808301835E-002
 Born           2   3.3927943683471883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3581630904085316     
 Born           1   2.5187358808117212E-002
 Born           2   3.3927943671886851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1189818391280504     
 Born           1   2.5187358808313270E-002
 Born           2   3.3927943687424816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1832006970238567     
 Born           1   2.7378888202537723E-002
 Born           2   3.8401778091353373E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.98190477817298     
 Born           1   1.9440889518685878E-002
 Born           2   1.8803489150056017E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4680173196869841     
 Born           1   2.7378888202534899E-002
 Born           2   3.8401778097816410E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1749629576812581     
 Born           1   2.5187358808311581E-002
 Born           2   3.3927943690036463E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1189818391205049     
 Born           1   2.5187358808117302E-002
 Born           2   3.3927943678048711E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3581630904060411     
 Born           1   2.5187358808315102E-002
 Born           2   3.3927943680103782E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1832006970233198     
 Born           1   2.7378888202539906E-002
 Born           2   3.8401778091416141E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0015562483897469     
 Born           1   2.5187358808116629E-002
 Born           2   3.3927943675860709E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3581630904015345     
 Born           1   2.5187358808111515E-002
 Born           2   3.3927943683268968E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0015551885787897     
 Born           1   2.7378888202537248E-002
 Born           2   3.8401778094064400E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1749629576817071     
 Born           1   2.5187358808301835E-002
 Born           2   3.3927943683471883E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3581630904085316     
 Born           1   2.5187358808117212E-002
 Born           2   3.3927943671886851E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1189818391280504     
 Born           1   2.5187358808313270E-002
 Born           2   3.3927943687424816E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1832006970238567     
 Born           1   2.7378888202537723E-002
 Born           2   3.8401778091353373E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.244028960655285     
 Born           1   1.9039575857093698E-002
 Born           2   1.8527746432448597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2150375834285878     
 Born           1   2.6834593762406583E-002
 Born           2   3.7880831836931032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0922632095458882     
 Born           1   2.4689872936236291E-002
 Born           2   3.3469052937542188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0388694743433087     
 Born           1   2.4689872936043390E-002
 Born           2   3.3469052929738833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1925499256719423     
 Born           1   2.4689872936218205E-002
 Born           2   3.3469052939689614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1002873266567654     
 Born           1   2.6834593762405608E-002
 Born           2   3.7880831829338175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8520400729822799     
 Born           1   2.4689872936031886E-002
 Born           2   3.3469052936863986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1925499256675636     
 Born           1   2.4689872936036878E-002
 Born           2   3.3469052930422727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8520389856084356     
 Born           1   2.6834593762405726E-002
 Born           2   3.7880831836705925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0922632095463007     
 Born           1   2.4689872936230210E-002
 Born           2   3.3469052932490816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1925499256743768     
 Born           1   2.4689872936038412E-002
 Born           2   3.3469052929736177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0388694743505567     
 Born           1   2.4689872936229658E-002
 Born           2   3.3469052932582451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1002873266572721     
 Born           1   2.6834593762401885E-002
 Born           2   3.7880831831709989E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.55138244996010     
 Born           1   1.9039575857093698E-002
 Born           2   1.8527746432448597E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2150375834285878     
 Born           1   2.6834593762406583E-002
 Born           2   3.7880831836931032E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0922632095458882     
 Born           1   2.4689872936236291E-002
 Born           2   3.3469052937542188E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0388694743433087     
 Born           1   2.4689872936043390E-002
 Born           2   3.3469052929738833E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1925499256719423     
 Born           1   2.4689872936218205E-002
 Born           2   3.3469052939689614E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1002873266567654     
 Born           1   2.6834593762405608E-002
 Born           2   3.7880831829338175E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8520400729822799     
 Born           1   2.4689872936031886E-002
 Born           2   3.3469052936863986E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1925499256675636     
 Born           1   2.4689872936036878E-002
 Born           2   3.3469052930422727E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8520389856084356     
 Born           1   2.6834593762405726E-002
 Born           2   3.7880831836705925E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0922632095463007     
 Born           1   2.4689872936230210E-002
 Born           2   3.3469052932490816E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1925499256743768     
 Born           1   2.4689872936038412E-002
 Born           2   3.3469052929736177E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0388694743505567     
 Born           1   2.4689872936229658E-002
 Born           2   3.3469052932582451E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1002873266572721     
 Born           1   2.6834593762401885E-002
 Born           2   3.7880831831709989E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.431341056343300     
 Born           1   1.8664735182229584E-002
 Born           2   1.8250188941263354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9602734191031548     
 Born           1   2.6321283453877350E-002
 Born           2   3.7344622998559635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0220161049153482     
 Born           1   2.4220101690212562E-002
 Born           2   3.2996353470941001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9707616207131684     
 Born           1   2.4220101690023067E-002
 Born           2   3.2996353463104855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0518619685605213     
 Born           1   2.4220101690197528E-002
 Born           2   3.2996353462484143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0298465111869053     
 Born           1   2.6321283453878012E-002
 Born           2   3.7344623005673702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7247131535464391     
 Born           1   2.4220101690004336E-002
 Born           2   3.2996353452027433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0518619685562340     
 Born           1   2.4220101690016510E-002
 Born           2   3.2996353461047636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7247120510122587     
 Born           1   2.6321283453881478E-002
 Born           2   3.7344623008197020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0220161049157452     
 Born           1   2.4220101690201844E-002
 Born           2   3.2996353464183860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0518619685628874     
 Born           1   2.4220101690000849E-002
 Born           2   3.2996353463292503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9707616207201717     
 Born           1   2.4220101690193663E-002
 Born           2   3.2996353462901201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0298465111873920     
 Born           1   2.6321283453871230E-002
 Born           2   3.7344623008746697E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.92594215679253     
 Born           1   1.8664735182229584E-002
 Born           2   1.8250188941263354E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9602734191031548     
 Born           1   2.6321283453877350E-002
 Born           2   3.7344622998559635E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0220161049153482     
 Born           1   2.4220101690212562E-002
 Born           2   3.2996353470941001E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9707616207131684     
 Born           1   2.4220101690023067E-002
 Born           2   3.2996353463104855E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0518619685605213     
 Born           1   2.4220101690197528E-002
 Born           2   3.2996353462484143E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0298465111869053     
 Born           1   2.6321283453878012E-002
 Born           2   3.7344623005673702E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7247131535464391     
 Born           1   2.4220101690004336E-002
 Born           2   3.2996353452027433E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0518619685562340     
 Born           1   2.4220101690016510E-002
 Born           2   3.2996353461047636E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7247120510122587     
 Born           1   2.6321283453881478E-002
 Born           2   3.7344623008197020E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0220161049157452     
 Born           1   2.4220101690201844E-002
 Born           2   3.2996353464183860E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0518619685628874     
 Born           1   2.4220101690000849E-002
 Born           2   3.2996353463292503E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9707616207201717     
 Born           1   2.4220101690193663E-002
 Born           2   3.2996353462901201E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0298465111873920     
 Born           1   2.6321283453871230E-002
 Born           2   3.7344623008746697E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.415045998868443     
 Born           1   1.8372612341294985E-002
 Born           2   1.8025494406334430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7553111790017919     
 Born           1   2.5918825533703123E-002
 Born           2   3.6905433258155352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9701849144314814     
 Born           1   2.3851527373265034E-002
 Born           2   3.2609041505893326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9204816324906586     
 Born           1   2.3851527373074208E-002
 Born           2   3.2609041510891532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9480508488747370     
 Born           1   2.3851527373252680E-002
 Born           2   3.2609041504673436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9778666084585814     
 Born           1   2.5918825533702342E-002
 Born           2   3.6905433258675396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6306137705812276     
 Born           1   2.3851527373055653E-002
 Born           2   3.2609041503521925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9480508488705395     
 Born           1   2.3851527373062897E-002
 Born           2   3.2609041508930244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6306126607889433     
 Born           1   2.5918825533700132E-002
 Born           2   3.6905433254384354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9701849144318613     
 Born           1   2.3851527373256857E-002
 Born           2   3.2609041504288219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9480508488770760     
 Born           1   2.3851527373060063E-002
 Born           2   3.2609041501427477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9204816324974945     
 Born           1   2.3851527373249883E-002
 Born           2   3.2609041512879721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9778666084590535     
 Born           1   2.5918825533689443E-002
 Born           2   3.6905433271474484E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.13430488679580     
 Born           1   1.8372612341294985E-002
 Born           2   1.8025494406334430E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7553111790017919     
 Born           1   2.5918825533703123E-002
 Born           2   3.6905433258155352E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9701849144314814     
 Born           1   2.3851527373265034E-002
 Born           2   3.2609041505893326E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9204816324906586     
 Born           1   2.3851527373074208E-002
 Born           2   3.2609041510891532E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9480508488747370     
 Born           1   2.3851527373252680E-002
 Born           2   3.2609041504673436E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9778666084585814     
 Born           1   2.5918825533702342E-002
 Born           2   3.6905433258675396E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6306137705812276     
 Born           1   2.3851527373055653E-002
 Born           2   3.2609041503521925E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9480508488705395     
 Born           1   2.3851527373062897E-002
 Born           2   3.2609041508930244E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6306126607889433     
 Born           1   2.5918825533700132E-002
 Born           2   3.6905433254384354E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9701849144318613     
 Born           1   2.3851527373256857E-002
 Born           2   3.2609041504288219E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9480508488770760     
 Born           1   2.3851527373060063E-002
 Born           2   3.2609041501427477E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9204816324974945     
 Born           1   2.3851527373249883E-002
 Born           2   3.2609041512879721E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9778666084590535     
 Born           1   2.5918825533689443E-002
 Born           2   3.6905433271474484E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.497697531296069     
 Born           1   1.8199365628372755E-002
 Born           2   1.7889614234128821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6321321033080594     
 Born           1   2.5679305208308065E-002
 Born           2   3.6638188643865141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9403540468502805     
 Born           1   2.3632093665816142E-002
 Born           2   3.2373322049381456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8915344754070471     
 Born           1   2.3632093665632990E-002
 Born           2   3.2373322044288260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8883015602047997     
 Born           1   2.3632093665813765E-002
 Born           2   3.2373322048107932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9479482023922856     
 Born           1   2.5679305208312027E-002
 Born           2   3.6638188631142638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5764047738280311     
 Born           1   2.3632093665625711E-002
 Born           2   3.2373322040403327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8883015602006505     
 Born           1   2.3632093665628021E-002
 Born           2   3.2373322040783760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5764036611876326     
 Born           1   2.5679305208306021E-002
 Born           2   3.6638188638661546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9403540468506475     
 Born           1   2.3632093665814063E-002
 Born           2   3.2373322050508274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8883015602071023     
 Born           1   2.3632093665624271E-002
 Born           2   3.2373322046792713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8915344754137697     
 Born           1   2.3632093665810719E-002
 Born           2   3.2373322044272241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9479482023927468     
 Born           1   2.5679305208300859E-002
 Born           2   3.6638188637246642E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.61108033155699     
 Born           1   1.8199365628372755E-002
 Born           2   1.7889614234128821E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6321321033080594     
 Born           1   2.5679305208308065E-002
 Born           2   3.6638188643865141E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9403540468502805     
 Born           1   2.3632093665816142E-002
 Born           2   3.2373322049381456E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8915344754070471     
 Born           1   2.3632093665632990E-002
 Born           2   3.2373322044288260E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8883015602047997     
 Born           1   2.3632093665813765E-002
 Born           2   3.2373322048107932E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9479482023922856     
 Born           1   2.5679305208312027E-002
 Born           2   3.6638188631142638E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5764047738280311     
 Born           1   2.3632093665625711E-002
 Born           2   3.2373322040403327E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8883015602006505     
 Born           1   2.3632093665628021E-002
 Born           2   3.2373322040783760E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5764036611876326     
 Born           1   2.5679305208306021E-002
 Born           2   3.6638188638661546E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9403540468506475     
 Born           1   2.3632093665814063E-002
 Born           2   3.2373322050508274E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8883015602071023     
 Born           1   2.3632093665624271E-002
 Born           2   3.2373322046792713E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8915344754137697     
 Born           1   2.3632093665810719E-002
 Born           2   3.2373322044272241E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9479482023927468     
 Born           1   2.5679305208300859E-002
 Born           2   3.6638188637246642E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.300392702401844     
 Born           1   1.7491594873829314E-002
 Born           2   1.7319373162858830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1227989956976554     
 Born           1   2.4695421544719313E-002
 Born           2   3.5506540001476506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8237158286768036     
 Born           1   2.2730263691139892E-002
 Born           2   3.1374927025527016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7782969602082574     
 Born           1   2.2730263690950415E-002
 Born           2   3.1374927011843686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6546708718358878     
 Born           1   2.2730263691130563E-002
 Born           2   3.1374927012905655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8309557902227840     
 Born           1   2.4695421544724910E-002
 Born           2   3.5506540011150280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3641372613416860     
 Born           1   2.2730263690954846E-002
 Born           2   3.1374927012693531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6546708718319341     
 Born           1   2.2730263690957569E-002
 Born           2   3.1374927013016759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3641361457205541     
 Born           1   2.4695421544715043E-002
 Born           2   3.5506540020326655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8237158286771353     
 Born           1   2.2730263691139285E-002
 Born           2   3.1374927009411563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6546708718380967     
 Born           1   2.2730263690955588E-002
 Born           2   3.1374927004261325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7782969602145864     
 Born           1   2.2730263691122379E-002
 Born           2   3.1374927015685496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8309557902232072     
 Born           1   2.4695421544710047E-002
 Born           2   3.5506540014095325E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.28606830349167     
 Born           1   1.7491594873829314E-002
 Born           2   1.7319373162858830E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1227989956976554     
 Born           1   2.4695421544719313E-002
 Born           2   3.5506540001476506E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8237158286768036     
 Born           1   2.2730263691139892E-002
 Born           2   3.1374927025527016E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7782969602082574     
 Born           1   2.2730263690950415E-002
 Born           2   3.1374927011843686E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6546708718358878     
 Born           1   2.2730263691130563E-002
 Born           2   3.1374927012905655E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8309557902227840     
 Born           1   2.4695421544724910E-002
 Born           2   3.5506540011150280E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3641372613416860     
 Born           1   2.2730263690954846E-002
 Born           2   3.1374927012693531E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6546708718319341     
 Born           1   2.2730263690957569E-002
 Born           2   3.1374927013016759E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3641361457205541     
 Born           1   2.4695421544715043E-002
 Born           2   3.5506540020326655E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8237158286771353     
 Born           1   2.2730263691139285E-002
 Born           2   3.1374927009411563E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6546708718380967     
 Born           1   2.2730263690955588E-002
 Born           2   3.1374927004261325E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7782969602145864     
 Born           1   2.2730263691122379E-002
 Born           2   3.1374927015685496E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8309557902232072     
 Born           1   2.4695421544710047E-002
 Born           2   3.5506540014095325E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.82264091491676     
 Born           1   1.4865536603138538E-002
 Born           2   1.5081893830819261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2677664466891194     
 Born           1   2.0994099932854903E-002
 Born           2   3.0975001550430473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4337025300491870     
 Born           1   1.9333921779661065E-002
 Born           2   2.7375083495029394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3991727435133816     
 Born           1   1.9333921779500517E-002
 Born           2   2.7375083491515738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8733489382536606     
 Born           1   1.9333921779651118E-002
 Born           2   2.7375083488934317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4396473616539844     
 Born           1   2.0994099932852502E-002
 Born           2   3.0975001549071710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6515141002705520     
 Born           1   1.9333921779491389E-002
 Born           2   2.7375083494985585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8733489382504116     
 Born           1   1.9333921779494924E-002
 Born           2   2.7375083488426446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6515130500646444     
 Born           1   2.0994099932854848E-002
 Born           2   3.0975001549711430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4337025300494362     
 Born           1   1.9333921779660253E-002
 Born           2   2.7375083497749806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8733489382554991     
 Born           1   1.9333921779488505E-002
 Born           2   2.7375083497635541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3991727435183849     
 Born           1   1.9333921779657190E-002
 Born           2   2.7375083491713202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4396473616542951     
 Born           1   2.0994099932855774E-002
 Born           2   3.0975001551422376E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.38631659940643     
 Born           1   1.4865536603138538E-002
 Born           2   1.5081893830819261E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2677664466891194     
 Born           1   2.0994099932854903E-002
 Born           2   3.0975001550430473E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4337025300491870     
 Born           1   1.9333921779661065E-002
 Born           2   2.7375083495029394E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3991727435133816     
 Born           1   1.9333921779500517E-002
 Born           2   2.7375083491515738E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8733489382536606     
 Born           1   1.9333921779651118E-002
 Born           2   2.7375083488934317E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4396473616539844     
 Born           1   2.0994099932852502E-002
 Born           2   3.0975001549071710E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6515141002705520     
 Born           1   1.9333921779491389E-002
 Born           2   2.7375083494985585E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8733489382504116     
 Born           1   1.9333921779494924E-002
 Born           2   2.7375083488426446E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6515130500646444     
 Born           1   2.0994099932854848E-002
 Born           2   3.0975001549711430E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4337025300494362     
 Born           1   1.9333921779660253E-002
 Born           2   2.7375083497749806E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8733489382554991     
 Born           1   1.9333921779488505E-002
 Born           2   2.7375083497635541E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3991727435183849     
 Born           1   1.9333921779657190E-002
 Born           2   2.7375083491713202E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4396473616542951     
 Born           1   2.0994099932855774E-002
 Born           2   3.0975001551422376E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.104196065948244     
 Born           1   1.2276266057274830E-002
 Born           2   1.2774835808081576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6458727654585665     
 Born           1   1.7299810439360526E-002
 Born           2   2.6224115607214985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0882243104964733     
 Born           1   1.5940941550927106E-002
 Born           2   2.3180147411357384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0628279856556926     
 Born           1   1.5940941550786014E-002
 Born           2   2.3180147406453697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1811115975478303     
 Born           1   1.5940941550921500E-002
 Born           2   2.3180147403089458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0928884895552173     
 Born           1   1.7299810439366223E-002
 Born           2   2.6224115606235341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0279018660674359     
 Born           1   1.5940941550781552E-002
 Born           2   2.3180147408971021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1811115975452848     
 Born           1   1.5940941550789685E-002
 Born           2   2.3180147405630953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0279018658794361     
 Born           1   1.7299810439358732E-002
 Born           2   2.6224115607739553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0882243104966400     
 Born           1   1.5940941550928400E-002
 Born           2   2.3180147404203848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1811115975492772     
 Born           1   1.5940941550782243E-002
 Born           2   2.3180147403392110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0628279856595293     
 Born           1   1.5940941550922367E-002
 Born           2   2.3180147407386504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0928884895554467     
 Born           1   1.7299810439360123E-002
 Born           2   2.6224115611778789E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.60814377028134     
 Born           1   1.2276266057274830E-002
 Born           2   1.2774835808081576E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6458727654585665     
 Born           1   1.7299810439360526E-002
 Born           2   2.6224115607214985E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0882243104964733     
 Born           1   1.5940941550927106E-002
 Born           2   2.3180147411357384E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0628279856556926     
 Born           1   1.5940941550786014E-002
 Born           2   2.3180147406453697E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1811115975478303     
 Born           1   1.5940941550921500E-002
 Born           2   2.3180147403089458E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0928884895552173     
 Born           1   1.7299810439366223E-002
 Born           2   2.6224115606235341E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0279018660674359     
 Born           1   1.5940941550781552E-002
 Born           2   2.3180147408971021E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1811115975452848     
 Born           1   1.5940941550789685E-002
 Born           2   2.3180147405630953E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0279018658794361     
 Born           1   1.7299810439358732E-002
 Born           2   2.6224115607739553E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0882243104966400     
 Born           1   1.5940941550928400E-002
 Born           2   2.3180147404203848E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1811115975492772     
 Born           1   1.5940941550782243E-002
 Born           2   2.3180147403392110E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0628279856595293     
 Born           1   1.5940941550922367E-002
 Born           2   2.3180147407386504E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0928884895554467     
 Born           1   1.7299810439360123E-002
 Born           2   2.6224115611778789E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.685896279495179     
 Born           1   1.2177104733768200E-002
 Born           2   1.2773893828461039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8088309715893924     
 Born           1   1.7156261197393316E-002
 Born           2   2.6232815625470316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0293219491479060     
 Born           1   1.5811880168971344E-002
 Born           2   2.3189073089624259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0057810699346781     
 Born           1   1.5811880168827869E-002
 Born           2   2.3189073086582940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0632412999280030     
 Born           1   1.5811880168964274E-002
 Born           2   2.3189073090972552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0339205983818638     
 Born           1   1.7156261197397778E-002
 Born           2   2.6232815620478090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9774506033966788     
 Born           1   1.5811880168817807E-002
 Born           2   2.3189073092076965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0632412999255068     
 Born           1   1.5811880168825145E-002
 Born           2   2.3189073093491388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9774506032178722     
 Born           1   1.7156261197394485E-002
 Born           2   2.6232815622582814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0293219491480647     
 Born           1   1.5811880168972975E-002
 Born           2   2.3189073091846883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0632412999294800     
 Born           1   1.5811880168820968E-002
 Born           2   2.3189073093057985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0057810699383933     
 Born           1   1.5811880168968812E-002
 Born           2   2.3189073089334269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0339205983820818     
 Born           1   1.7156261197401525E-002
 Born           2   2.6232815621898287E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.01111290360018     
 Born           1   1.2177104733768200E-002
 Born           2   1.2773893828461039E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8088309715893924     
 Born           1   1.7156261197393316E-002
 Born           2   2.6232815625470316E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0293219491479060     
 Born           1   1.5811880168971344E-002
 Born           2   2.3189073089624259E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0057810699346781     
 Born           1   1.5811880168827869E-002
 Born           2   2.3189073086582940E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0632412999280030     
 Born           1   1.5811880168964274E-002
 Born           2   2.3189073090972552E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0339205983818638     
 Born           1   1.7156261197397778E-002
 Born           2   2.6232815620478090E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9774506033966788     
 Born           1   1.5811880168817807E-002
 Born           2   2.3189073092076965E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0632412999255068     
 Born           1   1.5811880168825145E-002
 Born           2   2.3189073093491388E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9774506032178722     
 Born           1   1.7156261197394485E-002
 Born           2   2.6232815622582814E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0293219491480647     
 Born           1   1.5811880168972975E-002
 Born           2   2.3189073091846883E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0632412999294800     
 Born           1   1.5811880168820968E-002
 Born           2   2.3189073093057985E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0057810699383933     
 Born           1   1.5811880168968812E-002
 Born           2   2.3189073089334269E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0339205983820818     
 Born           1   1.7156261197401525E-002
 Born           2   2.6232815621898287E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.379123940347412     
 Born           1   1.3124336842928240E-002
 Born           2   1.3820299469020652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8907280934473318     
 Born           1   1.8517418203776677E-002
 Born           2   2.8433517530677693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0506764587903652     
 Born           1   1.7068446782950164E-002
 Born           2   2.5135148308622872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0273596223708075     
 Born           1   1.7068446782793182E-002
 Born           2   2.5135148312142247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1064068302899428     
 Born           1   1.7068446782934035E-002
 Born           2   2.5135148312400358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0557315309651938     
 Born           1   1.8517418203774720E-002
 Born           2   2.8433517530708938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9598279985234297     
 Born           1   1.7068446782786930E-002
 Born           2   2.5135148306706680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1064068302872134     
 Born           1   1.7068446782792738E-002
 Born           2   2.5135148304249302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9598267701288372     
 Born           1   1.8517418203769790E-002
 Born           2   2.8433517533284379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0506764587905211     
 Born           1   1.7068446782943631E-002
 Born           2   2.5135148307438554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1064068302916374     
 Born           1   1.7068446782791392E-002
 Born           2   2.5135148305795442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0273596223747541     
 Born           1   1.7068446782935818E-002
 Born           2   2.5135148305414708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0557315309654125     
 Born           1   1.8517418203773013E-002
 Born           2   2.8433517531578421E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.91639285954847     
 Born           1   1.3124336842928240E-002
 Born           2   1.3820299469020652E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8907280934473318     
 Born           1   1.8517418203776677E-002
 Born           2   2.8433517530677693E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0506764587903652     
 Born           1   1.7068446782950164E-002
 Born           2   2.5135148308622872E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0273596223708075     
 Born           1   1.7068446782793182E-002
 Born           2   2.5135148312142247E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1064068302899428     
 Born           1   1.7068446782934035E-002
 Born           2   2.5135148312400358E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0557315309651938     
 Born           1   1.8517418203774720E-002
 Born           2   2.8433517530708938E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9598279985234297     
 Born           1   1.7068446782786930E-002
 Born           2   2.5135148306706680E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1064068302872134     
 Born           1   1.7068446782792738E-002
 Born           2   2.5135148304249302E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9598267701288372     
 Born           1   1.8517418203769790E-002
 Born           2   2.8433517533284379E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0506764587905211     
 Born           1   1.7068446782943631E-002
 Born           2   2.5135148307438554E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1064068302916374     
 Born           1   1.7068446782791392E-002
 Born           2   2.5135148305795442E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0273596223747541     
 Born           1   1.7068446782935818E-002
 Born           2   2.5135148305414708E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0557315309654125     
 Born           1   1.8517418203773013E-002
 Born           2   2.8433517531578421E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.871873761911203     
 Born           1   1.4134850639927718E-002
 Born           2   1.4933229833727648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1637891890568186     
 Born           1   1.9981617338570668E-002
 Born           2   3.0792023862259349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0753699473530764     
 Born           1   1.8419984847035612E-002
 Born           2   2.7220759128076701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0522711289091520     
 Born           1   1.8419984846871889E-002
 Born           2   2.7220759121904419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1563026399193865     
 Born           1   1.8419984847032542E-002
 Born           2   2.7220759130256740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0809336880857692     
 Born           1   1.9981617338571254E-002
 Born           2   3.0792023857387900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0144751894424857     
 Born           1   1.8419984846866137E-002
 Born           2   2.7220759126259734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1563026399163836     
 Born           1   1.8419984846866872E-002
 Born           2   2.7220759132182805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0144736854027645     
 Born           1   1.9981617338572115E-002
 Born           2   3.0792023862591095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0753699473532154     
 Born           1   1.8419984847028538E-002
 Born           2   2.7220759135558584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1563026399213108     
 Born           1   1.8419984846863448E-002
 Born           2   2.7220759129425462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0522711289133593     
 Born           1   1.8419984847023570E-002
 Born           2   2.7220759125359904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0809336880859866     
 Born           1   1.9981617338570470E-002
 Born           2   3.0792023860202929E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.79478084766816     
 Born           1   1.4134850639927718E-002
 Born           2   1.4933229833727648E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1637891890568186     
 Born           1   1.9981617338570668E-002
 Born           2   3.0792023862259349E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0753699473530764     
 Born           1   1.8419984847035612E-002
 Born           2   2.7220759128076701E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0522711289091520     
 Born           1   1.8419984846871889E-002
 Born           2   2.7220759121904419E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1563026399193865     
 Born           1   1.8419984847032542E-002
 Born           2   2.7220759130256740E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0809336880857692     
 Born           1   1.9981617338571254E-002
 Born           2   3.0792023857387900E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0144751894424857     
 Born           1   1.8419984846866137E-002
 Born           2   2.7220759126259734E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1563026399163836     
 Born           1   1.8419984846866872E-002
 Born           2   2.7220759132182805E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0144736854027645     
 Born           1   1.9981617338572115E-002
 Born           2   3.0792023862591095E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0753699473532154     
 Born           1   1.8419984847028538E-002
 Born           2   2.7220759135558584E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1563026399213108     
 Born           1   1.8419984846863448E-002
 Born           2   2.7220759129425462E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0522711289133593     
 Born           1   1.8419984847023570E-002
 Born           2   2.7220759125359904E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0809336880859866     
 Born           1   1.9981617338570470E-002
 Born           2   3.0792023860202929E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.136426539729442     
 Born           1   1.5160283322718123E-002
 Born           2   1.6059914814290564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5995823570951480     
 Born           1   2.1481378940190369E-002
 Born           2   3.3200540448754238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1024260527946055     
 Born           1   1.9804219389016883E-002
 Born           2   2.9350596570134101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0795232360857738     
 Born           1   1.9804219388840340E-002
 Born           2   2.9350596569991603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2109519143556149     
 Born           1   1.9804219389011241E-002
 Born           2   2.9350596565087106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1085266166522483     
 Born           1   2.1481378940194300E-002
 Born           2   3.3200540451505760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0738619217023984     
 Born           1   1.9804219388825289E-002
 Born           2   2.9350596566129509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2109519143523175     
 Born           1   1.9804219388838286E-002
 Born           2   2.9350596570522361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0738601298459196     
 Born           1   2.1481378940189168E-002
 Born           2   3.3200540448515226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1024260527947578     
 Born           1   1.9804219389022222E-002
 Born           2   2.9350596570176846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2109519143577860     
 Born           1   1.9804219388827551E-002
 Born           2   2.9350596568585183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0795232360902423     
 Born           1   1.9804219389003296E-002
 Born           2   2.9350596569325829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1085266166524519     
 Born           1   2.1481378940186577E-002
 Born           2   3.3200540447916489E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.02435742856750     
 Born           1   1.5160283322718123E-002
 Born           2   1.6059914814290564E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5995823570951480     
 Born           1   2.1481378940190369E-002
 Born           2   3.3200540448754238E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1024260527946055     
 Born           1   1.9804219389016883E-002
 Born           2   2.9350596570134101E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0795232360857738     
 Born           1   1.9804219388840340E-002
 Born           2   2.9350596569991603E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2109519143556149     
 Born           1   1.9804219389011241E-002
 Born           2   2.9350596565087106E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1085266166522483     
 Born           1   2.1481378940194300E-002
 Born           2   3.3200540451505760E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0738619217023984     
 Born           1   1.9804219388825289E-002
 Born           2   2.9350596566129509E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2109519143523175     
 Born           1   1.9804219388838286E-002
 Born           2   2.9350596570522361E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0738601298459196     
 Born           1   2.1481378940189168E-002
 Born           2   3.3200540448515226E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1024260527947578     
 Born           1   1.9804219389022222E-002
 Born           2   2.9350596570176846E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2109519143577860     
 Born           1   1.9804219388827551E-002
 Born           2   2.9350596568585183E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0795232360902423     
 Born           1   1.9804219389003296E-002
 Born           2   2.9350596569325829E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1085266166524519     
 Born           1   2.1481378940186577E-002
 Born           2   3.3200540447916489E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.839402611259736     
 Born           1   1.6115758288905078E-002
 Born           2   1.7107911415970162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.079744260883908     
 Born           1   2.2892947135083656E-002
 Born           2   3.5462153436075674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1294994797008062     
 Born           1   2.1106956877734308E-002
 Born           2   3.1350541761585120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1067514837013883     
 Born           1   2.1106956877542882E-002
 Born           2   3.1350541769412640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2656160282371673     
 Born           1   2.1106956877716097E-002
 Born           2   3.1350541777688145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1361170144500454     
 Born           1   2.2892947135085214E-002
 Born           2   3.5462153439404242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1328120422197738     
 Born           1   2.1106956877527023E-002
 Born           2   3.1350541768068358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2656160282335658     
 Born           1   2.1106956877536821E-002
 Born           2   3.1350541770414273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1328099759420125     
 Born           1   2.2892947135085218E-002
 Born           2   3.5462153433166502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1294994797009292     
 Born           1   2.1106956877730704E-002
 Born           2   3.1350541764632176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2656160282395486     
 Born           1   2.1106956877527502E-002
 Born           2   3.1350541770113956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1067514837060770     
 Born           1   2.1106956877721336E-002
 Born           2   3.1350541768148982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1361170144502395     
 Born           1   2.2892947135093246E-002
 Born           2   3.5462153433654854E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.75168897637866     
 Born           1   1.6115758288905078E-002
 Born           2   1.7107911415970162E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.079744260883908     
 Born           1   2.2892947135083656E-002
 Born           2   3.5462153436075674E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1294994797008062     
 Born           1   2.1106956877734308E-002
 Born           2   3.1350541761585120E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1067514837013883     
 Born           1   2.1106956877542882E-002
 Born           2   3.1350541769412640E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2656160282371673     
 Born           1   2.1106956877716097E-002
 Born           2   3.1350541777688145E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1361170144500454     
 Born           1   2.2892947135085214E-002
 Born           2   3.5462153439404242E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1328120422197738     
 Born           1   2.1106956877527023E-002
 Born           2   3.1350541768068358E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2656160282335658     
 Born           1   2.1106956877536821E-002
 Born           2   3.1350541770414273E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1328099759420125     
 Born           1   2.2892947135085218E-002
 Born           2   3.5462153433166502E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1294994797009292     
 Born           1   2.1106956877730704E-002
 Born           2   3.1350541764632176E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2656160282395486     
 Born           1   2.1106956877527502E-002
 Born           2   3.1350541770113956E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1067514837060770     
 Born           1   2.1106956877721336E-002
 Born           2   3.1350541768148982E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1361170144502395     
 Born           1   2.2892947135093246E-002
 Born           2   3.5462153433654854E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.232884687384143     
 Born           1   1.6880153040942394E-002
 Born           2   1.7945335011202510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.390952096945771     
 Born           1   2.4033825233970640E-002
 Born           2   3.7286930884149097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1526342193388133     
 Born           1   2.2159812906663214E-002
 Born           2   3.2964210400338833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1299828414539999     
 Born           1   2.2159812906462094E-002
 Born           2   3.2964210393363645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3123097717393488     
 Born           1   2.2159812906649028E-002
 Born           2   3.2964210405738790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1596757451674635     
 Born           1   2.4033825233977121E-002
 Born           2   3.7286930886971539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827772100848888     
 Born           1   2.2159812906445607E-002
 Born           2   3.2964210407243832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3123097717355439     
 Born           1   2.2159812906460741E-002
 Born           2   3.2964210404392868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827749207450000     
 Born           1   2.4033825233982873E-002
 Born           2   3.7286930882884199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1526342193389261     
 Born           1   2.2159812906661344E-002
 Born           2   3.2964210403442016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3123097717419312     
 Born           1   2.2159812906448823E-002
 Born           2   3.2964210398040866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1299828414589104     
 Born           1   2.2159812906647335E-002
 Born           2   3.2964210410714261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1596757451676680     
 Born           1   2.4033825233981121E-002
 Born           2   3.7286930884360604E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.83483966917498     
 Born           1   1.6880153040942394E-002
 Born           2   1.7945335011202510E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.390952096945771     
 Born           1   2.4033825233970640E-002
 Born           2   3.7286930884149097E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1526342193388133     
 Born           1   2.2159812906663214E-002
 Born           2   3.2964210400338833E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1299828414539999     
 Born           1   2.2159812906462094E-002
 Born           2   3.2964210393363645E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.3123097717393488     
 Born           1   2.2159812906649028E-002
 Born           2   3.2964210405738790E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1596757451674635     
 Born           1   2.4033825233977121E-002
 Born           2   3.7286930886971539E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1827772100848888     
 Born           1   2.2159812906445607E-002
 Born           2   3.2964210407243832E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.3123097717355439     
 Born           1   2.2159812906460741E-002
 Born           2   3.2964210404392868E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1827749207450000     
 Born           1   2.4033825233982873E-002
 Born           2   3.7286930882884199E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1526342193389261     
 Born           1   2.2159812906661344E-002
 Born           2   3.2964210403442016E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.3123097717419312     
 Born           1   2.2159812906448823E-002
 Born           2   3.2964210398040866E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1299828414589104     
 Born           1   2.2159812906647335E-002
 Born           2   3.2964210410714261E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1596757451676680     
 Born           1   2.4033825233981121E-002
 Born           2   3.7286930884360604E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.175311027454356     
 Born           1   1.7319915165031667E-002
 Born           2   1.8426728877073178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.259328356210474     
 Born           1   2.4697443654256860E-002
 Born           2   3.8346904412584356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1669508858971673     
 Born           1   2.2772198241753271E-002
 Born           2   3.3901568272115982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1443299086751657     
 Born           1   2.2772198241540142E-002
 Born           2   3.3901568274868717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3411907597958099     
 Born           1   2.2772198241746318E-002
 Born           2   3.3901568262327378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1742398969746324     
 Born           1   2.4697443654247794E-002
 Born           2   3.8346904409405238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2133654028753189     
 Born           1   2.2772198241542436E-002
 Born           2   3.3901568270765479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3411907597918780     
 Born           1   2.2772198241554797E-002
 Born           2   3.3901568264732104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2133629844905895     
 Born           1   2.4697443654252443E-002
 Born           2   3.8346904403955543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1669508858972852     
 Born           1   2.2772198241761386E-002
 Born           2   3.3901568271415553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3411907597985326     
 Born           1   2.2772198241542342E-002
 Born           2   3.3901568265213693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1443299086802208     
 Born           1   2.2772198241741464E-002
 Born           2   3.3901568271702474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1742398969748375     
 Born           1   2.4697443654250455E-002
 Born           2   3.8346904403347882E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.38307845208215     
 Born           1   1.7319915165031667E-002
 Born           2   1.8426728877073178E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.259328356210474     
 Born           1   2.4697443654256860E-002
 Born           2   3.8346904412584356E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1669508858971673     
 Born           1   2.2772198241753271E-002
 Born           2   3.3901568272115982E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1443299086751657     
 Born           1   2.2772198241540142E-002
 Born           2   3.3901568274868717E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.3411907597958099     
 Born           1   2.2772198241746318E-002
 Born           2   3.3901568262327378E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1742398969746324     
 Born           1   2.4697443654247794E-002
 Born           2   3.8346904409405238E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2133654028753189     
 Born           1   2.2772198241542436E-002
 Born           2   3.3901568270765479E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.3411907597918780     
 Born           1   2.2772198241554797E-002
 Born           2   3.3901568264732104E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2133629844905895     
 Born           1   2.4697443654252443E-002
 Born           2   3.8346904403955543E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1669508858972852     
 Born           1   2.2772198241761386E-002
 Born           2   3.3901568271415553E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.3411907597985326     
 Born           1   2.2772198241542342E-002
 Born           2   3.3901568265213693E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1443299086802208     
 Born           1   2.2772198241741464E-002
 Born           2   3.3901568271702474E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1742398969748375     
 Born           1   2.4697443654250455E-002
 Born           2   3.8346904403347882E-005
 end RHOVAL
10.11.2023 12:18:39:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:39:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71155544
          p =  0.74932747
          d =  9.54693712
          ns   9.54693712
          -------------------
          TOT 11.00491691
   ==========================
      2   s =  0.70895898
          p =  0.70720397
          d =  9.53971816
          ns   9.53971816
          -------------------
          TOT 10.95259291
   ==========================
      3   s =  0.70895894
          p =  0.70720393
          d =  9.53971788
          ns   9.53971788
          -------------------
          TOT 10.95259255
   ==========================
      4   s =  0.70895894
          p =  0.70720393
          d =  9.53971788
          ns   9.53971788
          -------------------
          TOT 10.95259255
   ==========================
      5   s =  0.70895894
          p =  0.70720393
          d =  9.53971788
          ns   9.53971788
          -------------------
          TOT 10.95259255
   ==========================
      6   s =  0.70895898
          p =  0.70720397
          d =  9.53971816
          ns   9.53971816
          -------------------
          TOT 10.95259291
   ==========================
      7   s =  0.70895894
          p =  0.70720393
          d =  9.53971788
          ns   9.53971788
          -------------------
          TOT 10.95259255
   ==========================
      8   s =  0.70895894
          p =  0.70720393
          d =  9.53971788
          ns   9.53971788
          -------------------
          TOT 10.95259255
   ==========================
      9   s =  0.70895898
          p =  0.70720397
          d =  9.53971816
          ns   9.53971816
          -------------------
          TOT 10.95259291
   ==========================
     10   s =  0.70895894
          p =  0.70720393
          d =  9.53971788
          ns   9.53971788
          -------------------
          TOT 10.95259255
   ==========================
     11   s =  0.70895894
          p =  0.70720393
          d =  9.53971788
          ns   9.53971788
          -------------------
          TOT 10.95259255
   ==========================
     12   s =  0.70895894
          p =  0.70720393
          d =  9.53971788
          ns   9.53971788
          -------------------
          TOT 10.95259255
   ==========================
     13   s =  0.70895898
          p =  0.70720397
          d =  9.53971816
          ns   9.53971816
          -------------------
          TOT 10.95259291

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

10.11.2023 12:18:39:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:39:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:18:39:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:39:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004917
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =     0.004917

  Atom    2 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047407

  Atom    3 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047407

  Atom    4 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047407

  Atom    5 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047407

  Atom    6 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047407

  Atom    7 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047407

  Atom    8 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047407

  Atom    9 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047407

  Atom   10 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047407

  Atom   11 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047407

  Atom   12 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047407

  Atom   13 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047407

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:18:39:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:39:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:39:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:39:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:18:39:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:39:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:39:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:39:  >>>>>>>>>>>>>>>>>>>>> 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 12:18:40:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:40:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:40:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:40:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:40:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:40:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.3451D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.9931D-06
      rms-error for atom  2 :v+ + v- =  7.6076D-06
      rms-error non spherical contribution for atom   2 :v+ + v- =  9.9164D-06
      rms-error for atom  3 :v+ + v- =  7.7534D-06
      rms-error non spherical contribution for atom   3 :v+ + v- =  9.9140D-06
      rms-error for atom  4 :v+ + v- =  7.7534D-06
      rms-error non spherical contribution for atom   4 :v+ + v- =  9.9140D-06
      rms-error for atom  5 :v+ + v- =  7.7534D-06
      rms-error non spherical contribution for atom   5 :v+ + v- =  9.9140D-06
      rms-error for atom  6 :v+ + v- =  7.6076D-06
      rms-error non spherical contribution for atom   6 :v+ + v- =  9.9164D-06
      rms-error for atom  7 :v+ + v- =  7.7534D-06
      rms-error non spherical contribution for atom   7 :v+ + v- =  9.9140D-06
      rms-error for atom  8 :v+ + v- =  7.7534D-06
      rms-error non spherical contribution for atom   8 :v+ + v- =  9.9140D-06
      rms-error for atom  9 :v+ + v- =  7.6076D-06
      rms-error non spherical contribution for atom   9 :v+ + v- =  9.9164D-06
      rms-error for atom 10 :v+ + v- =  7.7534D-06
      rms-error non spherical contribution for atom  10 :v+ + v- =  9.9140D-06
      rms-error for atom 11 :v+ + v- =  7.7534D-06
      rms-error non spherical contribution for atom  11 :v+ + v- =  9.9140D-06
      rms-error for atom 12 :v+ + v- =  7.7534D-06
      rms-error non spherical contribution for atom  12 :v+ + v- =  9.9140D-06
      rms-error for atom 13 :v+ + v- =  7.6076D-06
      rms-error non spherical contribution for atom  13 :v+ + v- =  9.9164D-06
      ITERATION   8 average rms-error : v+ + v- =  1.2640D-05
10.11.2023 12:18:40:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:40:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):   8
      amj , ---> j=2,  7
          -3.09D-02 -6.99D-01  8.67D-01  7.57D-02 -1.89D+00 -1.38D-01
10.11.2023 12:18:40:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:40:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.0967208641168136E-013
 cutting pot. ispin           1 iatom           1 ilm           3 rms   7.7572770499538558E-013
 cutting pot. ispin           1 iatom           1 ilm           4 rms   3.1144755466419964E-014
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.6055910853642252E-014
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.8143570561443363E-014
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.7626567065399875E-014
 cutting pot. ispin           1 iatom           1 ilm           9 rms   2.4240788478013168E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   2.4876599024121013E-014
 cutting pot. ispin           1 iatom           1 ilm          11 rms   4.0066241071151866E-016
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.7260870440404103E-014
 cutting pot. ispin           1 iatom           1 ilm          13 rms   9.0044883226789494E-014
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.2464179706571730E-014
 cutting pot. ispin           1 iatom           1 ilm          15 rms   8.5421494053292842E-015
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.5941746367984772E-014
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.7967142638019790E-016
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.9393167014261930E-015
 cutting pot. ispin           1 iatom           1 ilm          19 rms   6.0548764582493411E-015
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.7580025779139227E-015
 cutting pot. ispin           1 iatom           1 ilm          22 rms   7.4269551626592231E-016
 cutting pot. ispin           1 iatom           1 ilm          23 rms   9.5873896844700959E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.2381892679080927E-015
 cutting pot. ispin           1 iatom           2 ilm           3 rms   5.1114233767302284E-013
 cutting pot. ispin           1 iatom           2 ilm           6 rms   9.3995430045436021E-014
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.0224217273049869E-013
 cutting pot. ispin           1 iatom           2 ilm           9 rms   5.4121062459987162E-015
 cutting pot. ispin           1 iatom           2 ilm          11 rms   4.9628476387429543E-015
 cutting pot. ispin           1 iatom           2 ilm          13 rms   5.9107874768839165E-014
 cutting pot. ispin           1 iatom           2 ilm          15 rms   6.9912267166768229E-015
 cutting pot. ispin           1 iatom           2 ilm          17 rms   7.1336285765929912E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   9.4790368083319450E-015
 cutting pot. ispin           1 iatom           2 ilm          20 rms   3.7095375745423538E-015
 cutting pot. ispin           1 iatom           2 ilm          22 rms   3.9920247602822754E-015
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.7906390332470040E-015
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.0203110623865496E-014
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.0393796807194251E-013
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.8447726679601864E-014
 cutting pot. ispin           1 iatom           3 ilm           6 rms   3.6742197443245208E-014
 cutting pot. ispin           1 iatom           3 ilm          10 rms   8.4441441654461663E-015
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.4982067032060746E-015
 cutting pot. ispin           1 iatom           3 ilm          12 rms   7.9979643026506716E-015
 cutting pot. ispin           1 iatom           3 ilm          17 rms   4.2315087158699470E-016
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.9135262826383573E-015
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.0681312403355196E-015
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.6554365650449887E-015
 cutting pot. ispin           1 iatom           4 ilm           4 rms   6.7399220447917340E-014
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.3073143032045927E-014
 cutting pot. ispin           1 iatom           4 ilm           8 rms   5.0713918706141153E-014
 cutting pot. ispin           1 iatom           4 ilm          11 rms   7.7350019011711568E-016
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.7414988219797799E-014
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.5351805563543165E-014
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.8107954071645970E-016
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.9460144311100467E-015
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.9556075800049208E-015
 cutting pot. ispin           1 iatom           4 ilm          24 rms   5.5133484493768052E-015
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.3531655173832362E-013
 cutting pot. ispin           1 iatom           5 ilm           5 rms   3.7253809338458848E-014
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.4483339493352047E-014
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.2073886707363613E-014
 cutting pot. ispin           1 iatom           5 ilm          11 rms   9.1351078672991949E-016
 cutting pot. ispin           1 iatom           5 ilm          12 rms   8.9371227280442180E-015
 cutting pot. ispin           1 iatom           5 ilm          17 rms   4.2273823630685386E-016
 cutting pot. ispin           1 iatom           5 ilm          18 rms   3.4050463855643221E-015
 cutting pot. ispin           1 iatom           5 ilm          19 rms   4.0850375448139237E-015
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.7055466428515088E-015
 cutting pot. ispin           1 iatom           6 ilm           3 rms   4.4445437218365104E-013
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.0250565889345710E-013
 cutting pot. ispin           1 iatom           6 ilm           8 rms   8.2038480659918390E-014
 cutting pot. ispin           1 iatom           6 ilm           9 rms   4.7664383620285207E-014
 cutting pot. ispin           1 iatom           6 ilm          11 rms   5.5099528024325266E-015
 cutting pot. ispin           1 iatom           6 ilm          13 rms   5.0877184125130918E-014
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.3260795656426785E-015
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.0195536890589584E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.0180527728002773E-014
 cutting pot. ispin           1 iatom           6 ilm          20 rms   4.2010613177923178E-015
 cutting pot. ispin           1 iatom           6 ilm          22 rms   3.1693573778733998E-015
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.2820625038522841E-014
 cutting pot. ispin           1 iatom           6 ilm          24 rms   8.3310365301273084E-015
 cutting pot. ispin           1 iatom           7 ilm           4 rms   8.7263152176226022E-014
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.2318925965750126E-014
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.9985050161440503E-014
 cutting pot. ispin           1 iatom           7 ilm          11 rms   4.8053785284728448E-016
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.3142557670978465E-014
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.4408317775767722E-014
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.4106351950808465E-016
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.5958739089048569E-015
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.9900731762135405E-015
 cutting pot. ispin           1 iatom           7 ilm          24 rms   5.0087517215798822E-015
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.0858320212776470E-014
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.0329579862214980E-014
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.3176353457652655E-014
 cutting pot. ispin           1 iatom           8 ilm          11 rms   9.4045135403985519E-016
 cutting pot. ispin           1 iatom           8 ilm          14 rms   9.9436697783043452E-015
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.4391596630279650E-015
 cutting pot. ispin           1 iatom           8 ilm          17 rms   4.4180026152225833E-016
 cutting pot. ispin           1 iatom           8 ilm          19 rms   2.8221322405682812E-015
 cutting pot. ispin           1 iatom           8 ilm          22 rms   7.2555164692830612E-016
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.7528538580445572E-015
 cutting pot. ispin           1 iatom           9 ilm           3 rms   4.9861285564233493E-013
 cutting pot. ispin           1 iatom           9 ilm           6 rms   8.6801829587360800E-014
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.0957844191129984E-013
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.0402083254075472E-014
 cutting pot. ispin           1 iatom           9 ilm          11 rms   5.3190614973019378E-015
 cutting pot. ispin           1 iatom           9 ilm          13 rms   5.7001455313577177E-014
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.0461718011997148E-014
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.1790175709297698E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   8.9810922284600036E-015
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.4795421986068769E-015
 cutting pot. ispin           1 iatom           9 ilm          22 rms   4.0739158482528416E-015
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.0330138941460553E-014
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.0800782254435312E-014
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.4448155774486620E-014
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.4261145294427696E-014
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1935663191343357E-014
 cutting pot. ispin           1 iatom          10 ilm          10 rms   7.0960236307488970E-015
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.0713025709693238E-015
 cutting pot. ispin           1 iatom          10 ilm          12 rms   3.0359630096697745E-015
 cutting pot. ispin           1 iatom          10 ilm          17 rms   3.5583017289724715E-016
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.5537006182250602E-015
 cutting pot. ispin           1 iatom          10 ilm          19 rms   2.5452185341040026E-015
 cutting pot. ispin           1 iatom          10 ilm          20 rms   7.6025661583330027E-016
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.9026759419810778E-015
 cutting pot. ispin           1 iatom          11 ilm           5 rms   8.9167149343912632E-015
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.7987679477871046E-014
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.3219995449295974E-015
 cutting pot. ispin           1 iatom          11 ilm          14 rms   2.1986025846322431E-015
 cutting pot. ispin           1 iatom          11 ilm          16 rms   4.3827111477129861E-015
 cutting pot. ispin           1 iatom          11 ilm          17 rms   4.0116519239111022E-016
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.3369785262372718E-015
 cutting pot. ispin           1 iatom          11 ilm          22 rms   6.5096258957980541E-016
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.7593364221491859E-015
 cutting pot. ispin           1 iatom          12 ilm           2 rms   8.9540822737156014E-014
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.1499571703006257E-014
 cutting pot. ispin           1 iatom          12 ilm           6 rms   9.3108776010697916E-015
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.3045440076652145E-014
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.7204072677051011E-015
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.3614396417595461E-014
 cutting pot. ispin           1 iatom          12 ilm          17 rms   3.9297833950257930E-016
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.2019513658288667E-015
 cutting pot. ispin           1 iatom          12 ilm          19 rms   3.7251080687446066E-015
 cutting pot. ispin           1 iatom          12 ilm          20 rms   6.8783127733792660E-016
 cutting pot. ispin           1 iatom          13 ilm           3 rms   4.5581773029692332E-013
 cutting pot. ispin           1 iatom          13 ilm           6 rms   8.6319613444524791E-014
 cutting pot. ispin           1 iatom          13 ilm           8 rms   8.7899569960930810E-014
 cutting pot. ispin           1 iatom          13 ilm           9 rms   4.0126898867968853E-014
 cutting pot. ispin           1 iatom          13 ilm          11 rms   6.3210998508249183E-015
 cutting pot. ispin           1 iatom          13 ilm          13 rms   5.2037187858107078E-014
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.5994393983827128E-015
 cutting pot. ispin           1 iatom          13 ilm          17 rms   5.8037569942214978E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   8.5653255312467938E-015
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.4167351393288782E-015
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.5189518867922334E-015
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.2010289424132685E-014
 cutting pot. ispin           1 iatom          13 ilm          24 rms   8.8126405657413236E-015
10.11.2023 12:18:40:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:40:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:40:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:40:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.33931753 p =  -428.61325149

       valence  contribution :  s =    -0.29101754 p =    -0.20835496
                                d =    -1.84857922
                                ns      0.00087662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.29964413
                                   band energy per atom :   -2.3470751100

     coulomb  contribution :   0   1423.37090183  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000869
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.37089314

     ex.-cor. contribution :   0   -130.08394185  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146189
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08247996

     eff. pot. contribution     :  -2704.45209977
     total double counting contribution                 :  -1411.16368658

   Total contribution of atom  1 = -3309.46333071
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30750237 p =  -428.54721416

       valence  contribution :  s =    -0.27768180 p =    -0.19175818
                                d =    -1.79165084
                                ns      0.00108921
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11471813
                                   band energy per atom :   -2.2600016071

     coulomb  contribution :   0   1422.65600441  1     -0.00010452
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65589538

     ex.-cor. contribution :   0   -130.04655395  1     -0.00007423
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04500035

     eff. pot. contribution     :  -2703.91064881
     total double counting contribution                 :  -1411.29975379

   Total contribution of atom  2 = -3309.41447192
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30750168 p =  -428.54721288

       valence  contribution :  s =    -0.27768178 p =    -0.19175817
                                d =    -1.79164996
                                ns      0.00108921
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11471527
                                   band energy per atom :   -2.2600007034

     coulomb  contribution :   0   1422.65597687  1     -0.00010452
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65586784

     ex.-cor. contribution :   0   -130.04655276  1     -0.00007423
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04499916

     eff. pot. contribution     :  -2703.91062517
     total double counting contribution                 :  -1411.29975649

   Total contribution of atom  3 = -3309.41447176
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30750168 p =  -428.54721288

       valence  contribution :  s =    -0.27768178 p =    -0.19175817
                                d =    -1.79164996
                                ns      0.00108921
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11471527
                                   band energy per atom :   -2.2600007034

     coulomb  contribution :   0   1422.65597687  1     -0.00010452
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65586784

     ex.-cor. contribution :   0   -130.04655276  1     -0.00007423
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04499916

     eff. pot. contribution     :  -2703.91062517
     total double counting contribution                 :  -1411.29975649

   Total contribution of atom  4 = -3309.41447176
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30750168 p =  -428.54721288

       valence  contribution :  s =    -0.27768178 p =    -0.19175817
                                d =    -1.79164996
                                ns      0.00108921
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11471527
                                   band energy per atom :   -2.2600007034

     coulomb  contribution :   0   1422.65597687  1     -0.00010452
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65586784

     ex.-cor. contribution :   0   -130.04655276  1     -0.00007423
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04499916

     eff. pot. contribution     :  -2703.91062517
     total double counting contribution                 :  -1411.29975649

   Total contribution of atom  5 = -3309.41447176
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30750237 p =  -428.54721416

       valence  contribution :  s =    -0.27768180 p =    -0.19175818
                                d =    -1.79165084
                                ns      0.00108921
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11471813
                                   band energy per atom :   -2.2600016071

     coulomb  contribution :   0   1422.65600441  1     -0.00010452
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65589538

     ex.-cor. contribution :   0   -130.04655395  1     -0.00007423
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04500035

     eff. pot. contribution     :  -2703.91064881
     total double counting contribution                 :  -1411.29975379

   Total contribution of atom  6 = -3309.41447192
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30750168 p =  -428.54721288

       valence  contribution :  s =    -0.27768178 p =    -0.19175817
                                d =    -1.79164996
                                ns      0.00108921
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11471527
                                   band energy per atom :   -2.2600007034

     coulomb  contribution :   0   1422.65597687  1     -0.00010452
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65586784

     ex.-cor. contribution :   0   -130.04655276  1     -0.00007423
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04499916

     eff. pot. contribution     :  -2703.91062517
     total double counting contribution                 :  -1411.29975649

   Total contribution of atom  7 = -3309.41447176
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30750168 p =  -428.54721288

       valence  contribution :  s =    -0.27768178 p =    -0.19175817
                                d =    -1.79164996
                                ns      0.00108921
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11471527
                                   band energy per atom :   -2.2600007034

     coulomb  contribution :   0   1422.65597687  1     -0.00010452
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65586784

     ex.-cor. contribution :   0   -130.04655276  1     -0.00007423
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04499916

     eff. pot. contribution     :  -2703.91062517
     total double counting contribution                 :  -1411.29975649

   Total contribution of atom  8 = -3309.41447176
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30750237 p =  -428.54721416

       valence  contribution :  s =    -0.27768180 p =    -0.19175818
                                d =    -1.79165084
                                ns      0.00108921
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11471813
                                   band energy per atom :   -2.2600016071

     coulomb  contribution :   0   1422.65600441  1     -0.00010452
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65589538

     ex.-cor. contribution :   0   -130.04655395  1     -0.00007423
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04500035

     eff. pot. contribution     :  -2703.91064881
     total double counting contribution                 :  -1411.29975379

   Total contribution of atom  9 = -3309.41447192
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30750168 p =  -428.54721288

       valence  contribution :  s =    -0.27768178 p =    -0.19175817
                                d =    -1.79164996
                                ns      0.00108921
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11471527
                                   band energy per atom :   -2.2600007034

     coulomb  contribution :   0   1422.65597687  1     -0.00010452
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65586784

     ex.-cor. contribution :   0   -130.04655276  1     -0.00007423
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04499916

     eff. pot. contribution     :  -2703.91062517
     total double counting contribution                 :  -1411.29975649

   Total contribution of atom 10 = -3309.41447176
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30750168 p =  -428.54721288

       valence  contribution :  s =    -0.27768178 p =    -0.19175817
                                d =    -1.79164996
                                ns      0.00108921
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11471527
                                   band energy per atom :   -2.2600007034

     coulomb  contribution :   0   1422.65597687  1     -0.00010452
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65586784

     ex.-cor. contribution :   0   -130.04655276  1     -0.00007423
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04499916

     eff. pot. contribution     :  -2703.91062517
     total double counting contribution                 :  -1411.29975649

   Total contribution of atom 11 = -3309.41447176
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30750168 p =  -428.54721288

       valence  contribution :  s =    -0.27768178 p =    -0.19175817
                                d =    -1.79164996
                                ns      0.00108921
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11471527
                                   band energy per atom :   -2.2600007034

     coulomb  contribution :   0   1422.65597687  1     -0.00010452
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65586784

     ex.-cor. contribution :   0   -130.04655276  1     -0.00007423
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04499916

     eff. pot. contribution     :  -2703.91062517
     total double counting contribution                 :  -1411.29975649

   Total contribution of atom 12 = -3309.41447176
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30750237 p =  -428.54721416

       valence  contribution :  s =    -0.27768180 p =    -0.19175818
                                d =    -1.79165084
                                ns      0.00108921
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11471813
                                   band energy per atom :   -2.2600016071

     coulomb  contribution :   0   1422.65600441  1     -0.00010452
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65589538

     ex.-cor. contribution :   0   -130.04655395  1     -0.00007423
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04500035

     eff. pot. contribution     :  -2703.91064881
     total double counting contribution                 :  -1411.29975379

   Total contribution of atom 13 = -3309.41447192
                                   sum of band energies :  -29.4670871661
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43699247
                                eV  :  -585354.67323208
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:18:40:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            9
10.11.2023 12:18:40:  >>>>>>>>>>>>>>>>>>>>>  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   1061.8798383799933     
 Born           1   1.2394084508121522E-002
 Born           2   1.0014663442534513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2037579381690362     
 Born           1   1.7751833702489617E-002
 Born           2   2.0497070082592318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6087683741853716     
 Born           1   1.6278100033018220E-002
 Born           2   1.8096739511254178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6087738271516194     
 Born           1   1.6278100032934183E-002
 Born           2   1.8096739519099712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2165889100740266     
 Born           1   1.6278100032998174E-002
 Born           2   1.8096739525519026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6087182160614706     
 Born           1   1.7751833702495962E-002
 Born           2   2.0497070090508549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2166947060010251     
 Born           1   1.6278100032891880E-002
 Born           2   1.8096739536860547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2167001589692745     
 Born           1   1.6278100032885118E-002
 Born           2   1.8096739530735858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2166946823279030     
 Born           1   1.7751833702497444E-002
 Born           2   2.0497070086420758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6087683741779677     
 Born           1   1.6278100032980494E-002
 Born           2   1.8096739529608589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2165889100682516     
 Born           1   1.6278100032907153E-002
 Born           2   1.8096739510070199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6087738271164267     
 Born           1   1.6278100033006292E-002
 Born           2   1.8096739508313842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6087182160576861     
 Born           1   1.7751833702490307E-002
 Born           2   2.0497070098556368E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8834704911810     
 Born           1   1.2394084508121522E-002
 Born           2   1.0014663442534513E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6110138272260244     
 Born           1   1.7751833702489617E-002
 Born           2   2.0497070082592318E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6087683741853716     
 Born           1   1.6278100033018220E-002
 Born           2   1.8096739511254178E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6087738271516194     
 Born           1   1.6278100032934183E-002
 Born           2   1.8096739519099712E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2165889100740266     
 Born           1   1.6278100032998174E-002
 Born           2   1.8096739525519026E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6087182160614706     
 Born           1   1.7751833702495962E-002
 Born           2   2.0497070090508549E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2166947060010251     
 Born           1   1.6278100032891880E-002
 Born           2   1.8096739536860547E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2167001589692745     
 Born           1   1.6278100032885118E-002
 Born           2   1.8096739530735858E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2166946823279030     
 Born           1   1.7751833702497444E-002
 Born           2   2.0497070086420758E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6087683741779677     
 Born           1   1.6278100032980494E-002
 Born           2   1.8096739529608589E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2165889100682516     
 Born           1   1.6278100032907153E-002
 Born           2   1.8096739510070199E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6087738271164267     
 Born           1   1.6278100033006292E-002
 Born           2   1.8096739508313842E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6087182160576861     
 Born           1   1.7751833702490307E-002
 Born           2   2.0497070098556368E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.334818698782982     
 Born           1   1.2266849117559115E-002
 Born           2   9.8925334407567222E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1346094685539114     
 Born           1   1.7578008302040815E-002
 Born           2   2.0263089623529076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6025659791093121     
 Born           1   1.6118046092606770E-002
 Born           2   1.7889392863135996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6025713954836092     
 Born           1   1.6118046092510788E-002
 Born           2   1.7889392858020557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2041869346614735     
 Born           1   1.6118046092618708E-002
 Born           2   1.7889392867658820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6025159195253376     
 Born           1   1.7578008302055661E-002
 Born           2   2.0263089598944880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2042924968302682     
 Born           1   1.6118046092498530E-002
 Born           2   1.7889392863073583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2042979132063252     
 Born           1   1.6118046092488961E-002
 Born           2   1.7889392882743870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2042924732245579     
 Born           1   1.7578008302028953E-002
 Born           2   2.0263089606908067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6025659791019238     
 Born           1   1.6118046092596330E-002
 Born           2   1.7889392881914835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2041869346557137     
 Born           1   1.6118046092515662E-002
 Born           2   1.7889392871572159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6025713954485341     
 Born           1   1.6118046092607721E-002
 Born           2   1.7889392852827527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6025159195215664     
 Born           1   1.7578008302039500E-002
 Born           2   2.0263089627795744E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8507062832512     
 Born           1   1.2266849117559115E-002
 Born           2   9.8925334407567222E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5382639646370171     
 Born           1   1.7578008302040815E-002
 Born           2   2.0263089623529076E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6025659791093121     
 Born           1   1.6118046092606770E-002
 Born           2   1.7889392863135996E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6025713954836092     
 Born           1   1.6118046092510788E-002
 Born           2   1.7889392858020557E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2041869346614735     
 Born           1   1.6118046092618708E-002
 Born           2   1.7889392867658820E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6025159195253376     
 Born           1   1.7578008302055661E-002
 Born           2   2.0263089598944880E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2042924968302682     
 Born           1   1.6118046092498530E-002
 Born           2   1.7889392863073583E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2042979132063252     
 Born           1   1.6118046092488961E-002
 Born           2   1.7889392882743870E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2042924732245579     
 Born           1   1.7578008302028953E-002
 Born           2   2.0263089606908067E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6025659791019238     
 Born           1   1.6118046092596330E-002
 Born           2   1.7889392881914835E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2041869346557137     
 Born           1   1.6118046092515662E-002
 Born           2   1.7889392871572159E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6025713954485341     
 Born           1   1.6118046092607721E-002
 Born           2   1.7889392852827527E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6025159195215664     
 Born           1   1.7578008302039500E-002
 Born           2   2.0263089627795744E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.016079210908501     
 Born           1   1.2005622937714009E-002
 Born           2   9.6525420805760566E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9918116505531702     
 Born           1   1.7217987336932892E-002
 Born           2   1.9793151904430524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5901595366580015     
 Born           1   1.5786882416479596E-002
 Born           2   1.7473594847192002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5901648786455431     
 Born           1   1.5786882416374912E-002
 Born           2   1.7473594860613371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1793794493131804     
 Born           1   1.5786882416487038E-002
 Born           2   1.7473594841033706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5901096737167522     
 Born           1   1.7217987336915562E-002
 Born           2   1.9793151905282324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1794845436455619     
 Born           1   1.5786882416420043E-002
 Born           2   1.7473594844486605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1794898856342950     
 Born           1   1.5786882416373729E-002
 Born           2   1.7473594864195111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1794845201660289     
 Born           1   1.7217987336927140E-002
 Born           2   1.9793151903680662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5901595366506518     
 Born           1   1.5786882416482424E-002
 Born           2   1.7473594849802635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1793794493074587     
 Born           1   1.5786882416408302E-002
 Born           2   1.7473594839430188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5901648786106999     
 Born           1   1.5786882416494358E-002
 Born           2   1.7473594876815647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5901096737130103     
 Born           1   1.7217987336898534E-002
 Born           2   1.9793151910811955E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2610142027493     
 Born           1   1.2005622937714009E-002
 Born           2   9.6525420805760566E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3881550863167682     
 Born           1   1.7217987336932892E-002
 Born           2   1.9793151904430524E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5901595366580015     
 Born           1   1.5786882416479596E-002
 Born           2   1.7473594847192002E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5901648786455431     
 Born           1   1.5786882416374912E-002
 Born           2   1.7473594860613371E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1793794493131804     
 Born           1   1.5786882416487038E-002
 Born           2   1.7473594841033706E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5901096737167522     
 Born           1   1.7217987336915562E-002
 Born           2   1.9793151905282324E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1794845436455619     
 Born           1   1.5786882416420043E-002
 Born           2   1.7473594844486605E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1794898856342950     
 Born           1   1.5786882416373729E-002
 Born           2   1.7473594864195111E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1794845201660289     
 Born           1   1.7217987336927140E-002
 Born           2   1.9793151903680662E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5901595366506518     
 Born           1   1.5786882416482424E-002
 Born           2   1.7473594849802635E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1793794493074587     
 Born           1   1.5786882416408302E-002
 Born           2   1.7473594839430188E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5901648786106999     
 Born           1   1.5786882416494358E-002
 Born           2   1.7473594876815647E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5901096737130103     
 Born           1   1.7217987336898534E-002
 Born           2   1.9793151910811955E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.803232760768402     
 Born           1   1.1913867935872355E-002
 Born           2   9.5705516362765137E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9430284725773990     
 Born           1   1.7090786969959960E-002
 Born           2   1.9631662955670367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5839473192778244     
 Born           1   1.5669949106920204E-002
 Born           2   1.7330760151404704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5839526320019348     
 Born           1   1.5669949106807506E-002
 Born           2   1.7330760180405188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1669574748934783     
 Born           1   1.5669949106923677E-002
 Born           2   1.7330760147255811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5838975602164194     
 Born           1   1.7090786969978320E-002
 Born           2   1.9631662923152644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1670623321374922     
 Born           1   1.5669949106839713E-002
 Born           2   1.7330760155802299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1670676448625743     
 Born           1   1.5669949106834873E-002
 Born           2   1.7330760160148435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1670623087102854     
 Born           1   1.7090786969974559E-002
 Born           2   1.9631662933878303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5839473192704925     
 Born           1   1.5669949106917932E-002
 Born           2   1.7330760157902666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1669574748877656     
 Born           1   1.5669949106827171E-002
 Born           2   1.7330760168800243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5839526319671928     
 Born           1   1.5669949106888830E-002
 Born           2   1.7330760179624172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5838975602126895     
 Born           1   1.7090786969972738E-002
 Born           2   1.9631662938737267E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4366773149125     
 Born           1   1.1913867935872355E-002
 Born           2   9.5705516362765137E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3366208915052935     
 Born           1   1.7090786969959960E-002
 Born           2   1.9631662955670367E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5839473192778244     
 Born           1   1.5669949106920204E-002
 Born           2   1.7330760151404704E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5839526320019348     
 Born           1   1.5669949106807506E-002
 Born           2   1.7330760180405188E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1669574748934783     
 Born           1   1.5669949106923677E-002
 Born           2   1.7330760147255811E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5838975602164194     
 Born           1   1.7090786969978320E-002
 Born           2   1.9631662923152644E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1670623321374922     
 Born           1   1.5669949106839713E-002
 Born           2   1.7330760155802299E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1670676448625743     
 Born           1   1.5669949106834873E-002
 Born           2   1.7330760160148435E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1670623087102854     
 Born           1   1.7090786969974559E-002
 Born           2   1.9631662933878303E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5839473192704925     
 Born           1   1.5669949106917932E-002
 Born           2   1.7330760157902666E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1669574748877656     
 Born           1   1.5669949106827171E-002
 Born           2   1.7330760168800243E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5839526319671928     
 Born           1   1.5669949106888830E-002
 Born           2   1.7330760179624172E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5838975602126895     
 Born           1   1.7090786969972738E-002
 Born           2   1.9631662938737267E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.5839473192729732     
 Born           1   1.1937179000866690E-002
 Born           2   9.5984320779563947E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9564439977089418     
 Born           1   1.7121041161174327E-002
 Born           2   1.9686306832450026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5760840624046906     
 Born           1   1.5697981165406522E-002
 Born           2   1.7379092700202828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5760893638962772     
 Born           1   1.5697981165321312E-002
 Born           2   1.7379092701818035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1512333137904980     
 Born           1   1.5697981165424691E-002
 Born           2   1.7379092702990186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5760344518325198     
 Born           1   1.7121041161192598E-002
 Born           2   1.9686306836746482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1513378627930821     
 Born           1   1.5697981165323921E-002
 Born           2   1.7379092696957221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1513431642856178     
 Born           1   1.5697981165315428E-002
 Born           2   1.7379092719927816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1513378393997140     
 Born           1   1.7121041161172482E-002
 Born           2   1.9686306854371811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5760840623973777     
 Born           1   1.5697981165414630E-002
 Born           2   1.7379092703180230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1512333137848199     
 Born           1   1.5697981165359899E-002
 Born           2   1.7379092678208533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5760893638616258     
 Born           1   1.5697981165410466E-002
 Born           2   1.7379092718928388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5760344518288023     
 Born           1   1.7121041161171909E-002
 Born           2   1.9686306835477285E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6653532715482     
 Born           1   1.1937179000866690E-002
 Born           2   9.5984320779563947E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3494434333337360     
 Born           1   1.7121041161174327E-002
 Born           2   1.9686306832450026E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5760840624046906     
 Born           1   1.5697981165406522E-002
 Born           2   1.7379092700202828E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5760893638962772     
 Born           1   1.5697981165321312E-002
 Born           2   1.7379092701818035E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1512333137904980     
 Born           1   1.5697981165424691E-002
 Born           2   1.7379092702990186E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5760344518325198     
 Born           1   1.7121041161192598E-002
 Born           2   1.9686306836746482E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1513378627930821     
 Born           1   1.5697981165323921E-002
 Born           2   1.7379092696957221E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1513431642856178     
 Born           1   1.5697981165315428E-002
 Born           2   1.7379092719927816E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1513378393997140     
 Born           1   1.7121041161172482E-002
 Born           2   1.9686306854371811E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5760840623973777     
 Born           1   1.5697981165414630E-002
 Born           2   1.7379092703180230E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1512333137848199     
 Born           1   1.5697981165359899E-002
 Born           2   1.7379092678208533E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5760893638616258     
 Born           1   1.5697981165410466E-002
 Born           2   1.7379092718928388E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5760344518288023     
 Born           1   1.7121041161171909E-002
 Born           2   1.9686306835477285E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9490647247337116     
 Born           1   1.1979883222850683E-002
 Born           2   9.6493038493630408E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9809747916647464     
 Born           1   1.7176533397894475E-002
 Born           2   1.9786028847556346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5621050202348137     
 Born           1   1.5749389904291113E-002
 Born           2   1.7467296014548113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5621103018507818     
 Born           1   1.5749389904189247E-002
 Born           2   1.7467296026924017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1232794114102722     
 Born           1   1.5749389904298510E-002
 Born           2   1.7467296020562159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5620556737434210     
 Born           1   1.7176533397911340E-002
 Born           2   1.9786028861322735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1233834123214477     
 Born           1   1.5749389904214057E-002
 Born           2   1.7467296006155639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1233886939383249     
 Born           1   1.5749389904193167E-002
 Born           2   1.7467296026303382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1233833889883682     
 Born           1   1.7176533397895821E-002
 Born           2   1.9786028858772997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5621050202275391     
 Born           1   1.5749389904269346E-002
 Born           2   1.7467296025141707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1232794114046190     
 Born           1   1.5749389904196269E-002
 Born           2   1.7467296020101688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5621103018162987     
 Born           1   1.5749389904319195E-002
 Born           2   1.7467296020408439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5620556737397218     
 Born           1   1.7176533397891752E-002
 Born           2   1.9786028849873496E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7534384253565     
 Born           1   1.1979883222850683E-002
 Born           2   9.6493038493630408E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3729093294503318     
 Born           1   1.7176533397894475E-002
 Born           2   1.9786028847556346E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5621050202348137     
 Born           1   1.5749389904291113E-002
 Born           2   1.7467296014548113E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5621103018507818     
 Born           1   1.5749389904189247E-002
 Born           2   1.7467296026924017E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1232794114102722     
 Born           1   1.5749389904298510E-002
 Born           2   1.7467296020562159E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5620556737434210     
 Born           1   1.7176533397911340E-002
 Born           2   1.9786028861322735E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1233834123214477     
 Born           1   1.5749389904214057E-002
 Born           2   1.7467296006155639E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1233886939383249     
 Born           1   1.5749389904193167E-002
 Born           2   1.7467296026303382E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1233833889883682     
 Born           1   1.7176533397895821E-002
 Born           2   1.9786028858772997E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5621050202275391     
 Born           1   1.5749389904269346E-002
 Born           2   1.7467296025141707E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1232794114046190     
 Born           1   1.5749389904196269E-002
 Born           2   1.7467296020101688E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5621103018162987     
 Born           1   1.5749389904319195E-002
 Born           2   1.7467296020408439E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5620556737397218     
 Born           1   1.7176533397891752E-002
 Born           2   1.9786028849873496E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7908893431739639     
 Born           1   1.2043313684090300E-002
 Born           2   9.7244141642600168E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0173109550134445     
 Born           1   1.7259110914128673E-002
 Born           2   1.9933301158112331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5422885461922808     
 Born           1   1.5825873784593981E-002
 Born           2   1.7597555435176230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5422937998424953     
 Born           1   1.5825873784527000E-002
 Born           2   1.7597555431418294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0836523904091147     
 Born           1   1.5825873784591413E-002
 Born           2   1.7597555423649938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5422395742838080     
 Born           1   1.7259110914135376E-002
 Born           2   1.9933301168808178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0837556141115234     
 Born           1   1.5825873784510083E-002
 Born           2   1.7597555439740921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0837608677625843     
 Born           1   1.5825873784507043E-002
 Born           2   1.7597555450470823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0837555908641976     
 Born           1   1.7259110914134249E-002
 Born           2   1.9933301160591833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5422885461850586     
 Born           1   1.5825873784602873E-002
 Born           2   1.7597555423739419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0836523904034925     
 Born           1   1.5825873784522066E-002
 Born           2   1.7597555439168520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5422937998082378     
 Born           1   1.5825873784591937E-002
 Born           2   1.7597555432391095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5422395742801283     
 Born           1   1.7259110914118237E-002
 Born           2   1.9933301178025824E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8242985357044     
 Born           1   1.2043313684090300E-002
 Born           2   9.7244141642600168E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4077104860653424     
 Born           1   1.7259110914128673E-002
 Born           2   1.9933301158112331E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5422885461922808     
 Born           1   1.5825873784593981E-002
 Born           2   1.7597555435176230E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5422937998424953     
 Born           1   1.5825873784527000E-002
 Born           2   1.7597555431418294E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0836523904091147     
 Born           1   1.5825873784591413E-002
 Born           2   1.7597555423649938E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5422395742838080     
 Born           1   1.7259110914135376E-002
 Born           2   1.9933301168808178E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0837556141115234     
 Born           1   1.5825873784510083E-002
 Born           2   1.7597555439740921E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0837608677625843     
 Born           1   1.5825873784507043E-002
 Born           2   1.7597555450470823E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0837555908641976     
 Born           1   1.7259110914134249E-002
 Born           2   1.9933301160591833E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5422885461850586     
 Born           1   1.5825873784602873E-002
 Born           2   1.7597555423739419E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0836523904034925     
 Born           1   1.5825873784522066E-002
 Born           2   1.7597555439168520E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5422937998082378     
 Born           1   1.5825873784591937E-002
 Born           2   1.7597555432391095E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5422395742801283     
 Born           1   1.7259110914118237E-002
 Born           2   1.9933301178025824E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5158041921701813     
 Born           1   1.2129408831347938E-002
 Born           2   9.8255829047172500E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0664573673915010     
 Born           1   1.7371457245797837E-002
 Born           2   2.0131728951139448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5170283218202569     
 Born           1   1.5929900404699712E-002
 Born           2   1.7773057752545263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5170335401907056     
 Born           1   1.5929900404637175E-002
 Born           2   1.7773057727799768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0331394946555132     
 Born           1   1.5929900404720757E-002
 Born           2   1.7773057735782295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5169798277883335     
 Born           1   1.7371457245813529E-002
 Born           2   2.0131728917680434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0332417272262484     
 Born           1   1.5929900404630676E-002
 Born           2   1.7773057719665399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0332469455974511     
 Born           1   1.5929900404631082E-002
 Born           2   1.7773057726035741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0332417040886996     
 Born           1   1.7371457245808151E-002
 Born           2   2.0131728928309420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5170283218131111     
 Born           1   1.5929900404694126E-002
 Born           2   1.7773057749945499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0331394946499532     
 Born           1   1.5929900404640568E-002
 Born           2   1.7773057734660650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5170335401567465     
 Born           1   1.5929900404722488E-002
 Born           2   1.7773057732405127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5169798277846915     
 Born           1   1.7371457245792928E-002
 Born           2   2.0131728943210854E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0528292819731     
 Born           1   1.2129408831347938E-002
 Born           2   9.8255829047172500E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4548517420875404     
 Born           1   1.7371457245797837E-002
 Born           2   2.0131728951139448E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5170283218202569     
 Born           1   1.5929900404699712E-002
 Born           2   1.7773057752545263E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5170335401907056     
 Born           1   1.5929900404637175E-002
 Born           2   1.7773057727799768E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0331394946555132     
 Born           1   1.5929900404720757E-002
 Born           2   1.7773057735782295E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5169798277883335     
 Born           1   1.7371457245813529E-002
 Born           2   2.0131728917680434E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0332417272262484     
 Born           1   1.5929900404630676E-002
 Born           2   1.7773057719665399E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0332469455974511     
 Born           1   1.5929900404631082E-002
 Born           2   1.7773057726035741E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0332417040886996     
 Born           1   1.7371457245808151E-002
 Born           2   2.0131728928309420E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5170283218131111     
 Born           1   1.5929900404694126E-002
 Born           2   1.7773057749945499E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0331394946499532     
 Born           1   1.5929900404640568E-002
 Born           2   1.7773057734660650E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5170335401567465     
 Born           1   1.5929900404722488E-002
 Born           2   1.7773057732405127E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5169798277846915     
 Born           1   1.7371457245792928E-002
 Born           2   2.0131728943210854E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.009741474230669     
 Born           1   1.2240746018521790E-002
 Born           2   9.9552461184806918E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1297497752695955     
 Born           1   1.7517134119367787E-002
 Born           2   2.0386133987680300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4868170127411191     
 Born           1   1.6064745419673440E-002
 Born           2   1.7998065348101743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4868221894793434     
 Born           1   1.6064745419577746E-002
 Born           2   1.7998065349800999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9727259059914406     
 Born           1   1.6064745419694638E-002
 Born           2   1.7998065341347956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4867690908423605     
 Born           1   1.7517134119384572E-002
 Born           2   2.0386133981282338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9728269525448123     
 Born           1   1.6064745419590246E-002
 Born           2   1.7998065366206483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9728321292836828     
 Born           1   1.6064745419580695E-002
 Born           2   1.7998065348540042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9728269295392229     
 Born           1   1.7517134119373803E-002
 Born           2   2.0386133993819700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4868170127340483     
 Born           1   1.6064745419672555E-002
 Born           2   1.7998065349947438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9727259059859481     
 Born           1   1.6064745419575106E-002
 Born           2   1.7998065370371418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4868221894457414     
 Born           1   1.6064745419663271E-002
 Born           2   1.7998065380217170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4867690908387541     
 Born           1   1.7517134119333398E-002
 Born           2   2.0386134013832174E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6595351006649     
 Born           1   1.2240746018521790E-002
 Born           2   9.9552461184806918E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5156630631180468     
 Born           1   1.7517134119367787E-002
 Born           2   2.0386133987680300E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4868170127411191     
 Born           1   1.6064745419673440E-002
 Born           2   1.7998065348101743E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4868221894793434     
 Born           1   1.6064745419577746E-002
 Born           2   1.7998065349800999E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9727259059914406     
 Born           1   1.6064745419694638E-002
 Born           2   1.7998065341347956E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4867690908423605     
 Born           1   1.7517134119384572E-002
 Born           2   2.0386133981282338E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9728269525448123     
 Born           1   1.6064745419590246E-002
 Born           2   1.7998065366206483E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9728321292836828     
 Born           1   1.6064745419580695E-002
 Born           2   1.7998065348540042E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9728269295392229     
 Born           1   1.7517134119373803E-002
 Born           2   2.0386133993819700E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4868170127340483     
 Born           1   1.6064745419672555E-002
 Born           2   1.7998065349947438E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9727259059859481     
 Born           1   1.6064745419575106E-002
 Born           2   1.7998065370371418E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4868221894457414     
 Born           1   1.6064745419663271E-002
 Born           2   1.7998065380217170E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4867690908387541     
 Born           1   1.7517134119333398E-002
 Born           2   2.0386134013832174E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.221142103094419     
 Born           1   1.2380574001723998E-002
 Born           2   1.0116500997978034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2088611556428068     
 Born           1   1.7700621309683397E-002
 Born           2   2.0702640519316551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4522274059625340     
 Born           1   1.6234529648174213E-002
 Born           2   1.8277992060440631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4522325358121955     
 Born           1   1.6234529648087099E-002
 Born           2   1.8277992041517901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9035570245594320     
 Born           1   1.6234529648193902E-002
 Born           2   1.8277992048485292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4521801399182475     
 Born           1   1.7700621309668811E-002
 Born           2   2.0702640536371755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9036567123784485     
 Born           1   1.6234529648086110E-002
 Born           2   1.8277992043649232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9036618422286216     
 Born           1   1.6234529648069939E-002
 Born           2   1.8277992062606531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9036566895248539     
 Born           1   1.7700621309678775E-002
 Born           2   2.0702640498632443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4522274059555591     
 Born           1   1.6234529648174068E-002
 Born           2   1.8277992052013208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9035570245540088     
 Born           1   1.6234529648075108E-002
 Born           2   1.8277992062711431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4522325357789878     
 Born           1   1.6234529648167018E-002
 Born           2   1.8277992059877167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4521801399146832     
 Born           1   1.7700621309692171E-002
 Born           2   2.0702640524745981E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9040406156255     
 Born           1   1.2380574001723998E-002
 Born           2   1.0116500997978034E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5918002025011155     
 Born           1   1.7700621309683397E-002
 Born           2   2.0702640519316551E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4522274059625340     
 Born           1   1.6234529648174213E-002
 Born           2   1.8277992060440631E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4522325358121955     
 Born           1   1.6234529648087099E-002
 Born           2   1.8277992041517901E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9035570245594320     
 Born           1   1.6234529648193902E-002
 Born           2   1.8277992048485292E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4521801399182475     
 Born           1   1.7700621309668811E-002
 Born           2   2.0702640536371755E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9036567123784485     
 Born           1   1.6234529648086110E-002
 Born           2   1.8277992043649232E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9036618422286216     
 Born           1   1.6234529648069939E-002
 Born           2   1.8277992062606531E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9036566895248539     
 Born           1   1.7700621309678775E-002
 Born           2   2.0702640498632443E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4522274059555591     
 Born           1   1.6234529648174068E-002
 Born           2   1.8277992052013208E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9035570245540088     
 Born           1   1.6234529648075108E-002
 Born           2   1.8277992062711431E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4522325357789878     
 Born           1   1.6234529648167018E-002
 Born           2   1.8277992059877167E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4521801399146832     
 Born           1   1.7700621309692171E-002
 Born           2   2.0702640524745981E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.124595317700042     
 Born           1   1.2552846130454182E-002
 Born           2   1.0313155388497457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3057880825899879     
 Born           1   1.7927356508497180E-002
 Born           2   2.1088768814576562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4138880255703126     
 Born           1   1.6444256308576221E-002
 Born           2   1.8619486035135623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4138931044312253     
 Born           1   1.6444256308501753E-002
 Born           2   1.8619486016614909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8268897078201141     
 Born           1   1.6444256308601874E-002
 Born           2   1.8619486012439484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4138414874913381     
 Born           1   1.7927356508494363E-002
 Born           2   2.1088768835355181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8269878885671211     
 Born           1   1.6444256308515620E-002
 Born           2   1.8619485989823216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8269929674283896     
 Born           1   1.6444256308497305E-002
 Born           2   1.8619486023615484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8269878658830665     
 Born           1   1.7927356508499297E-002
 Born           2   2.1088768814874399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4138880255634350     
 Born           1   1.6444256308605711E-002
 Born           2   1.8619486014703901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8268897078147681     
 Born           1   1.6444256308507012E-002
 Born           2   1.8619486001825172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4138931043984599     
 Born           1   1.6444256308577914E-002
 Born           2   1.8619486046284091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4138414874878196     
 Born           1   1.7927356508489447E-002
 Born           2   2.1088768831012918E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0773390462568     
 Born           1   1.2552846130454182E-002
 Born           2   1.0313155388497457E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6852225268711987     
 Born           1   1.7927356508497180E-002
 Born           2   2.1088768814576562E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4138880255703126     
 Born           1   1.6444256308576221E-002
 Born           2   1.8619486035135623E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4138931044312253     
 Born           1   1.6444256308501753E-002
 Born           2   1.8619486016614909E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8268897078201141     
 Born           1   1.6444256308601874E-002
 Born           2   1.8619486012439484E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4138414874913381     
 Born           1   1.7927356508494363E-002
 Born           2   2.1088768835355181E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8269878885671211     
 Born           1   1.6444256308515620E-002
 Born           2   1.8619485989823216E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8269929674283896     
 Born           1   1.6444256308497305E-002
 Born           2   1.8619486023615484E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8269878658830665     
 Born           1   1.7927356508499297E-002
 Born           2   2.1088768814874399E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4138880255634350     
 Born           1   1.6444256308605711E-002
 Born           2   1.8619486014703901E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8268897078147681     
 Born           1   1.6444256308507012E-002
 Born           2   1.8619486001825172E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4138931043984599     
 Born           1   1.6444256308577914E-002
 Born           2   1.8619486046284091E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4138414874878196     
 Born           1   1.7927356508489447E-002
 Born           2   2.1088768831012918E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.718024546663582     
 Born           1   1.2762246129536902E-002
 Born           2   1.0549774867203994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4227906131626575     
 Born           1   1.8203764322875505E-002
 Born           2   2.1553524652320993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3724511529180590     
 Born           1   1.6699838395324389E-002
 Born           2   1.9030508932767764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3724561777949136     
 Born           1   1.6699838395196408E-002
 Born           2   1.9030508945406366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7440283213343930     
 Born           1   1.6699838395311164E-002
 Born           2   1.9030508909540904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3724054027787620     
 Born           1   1.8203764322879824E-002
 Born           2   2.1553524627255367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7441248720518150     
 Born           1   1.6699838395207531E-002
 Born           2   1.9030508937894038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7441298969288201     
 Born           1   1.6699838395220223E-002
 Born           2   1.9030508917423491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7441248495523034     
 Born           1   1.8203764322877115E-002
 Born           2   2.1553524661512571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3724511529112973     
 Born           1   1.6699838395305248E-002
 Born           2   1.9030508920936066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7440283213291341     
 Born           1   1.6699838395229396E-002
 Born           2   1.9030508938557705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3724561777626278     
 Born           1   1.6699838395331505E-002
 Born           2   1.9030508931961226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3724054027752963     
 Born           1   1.8203764322868903E-002
 Born           2   2.1553524660912997E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4925983495116     
 Born           1   1.2762246129536902E-002
 Born           2   1.0549774867203994E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7981201786308505     
 Born           1   1.8203764322875505E-002
 Born           2   2.1553524652320993E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3724511529180590     
 Born           1   1.6699838395324389E-002
 Born           2   1.9030508932767764E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3724561777949136     
 Born           1   1.6699838395196408E-002
 Born           2   1.9030508945406366E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7440283213343930     
 Born           1   1.6699838395311164E-002
 Born           2   1.9030508909540904E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3724054027787620     
 Born           1   1.8203764322879824E-002
 Born           2   2.1553524627255367E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7441248720518150     
 Born           1   1.6699838395207531E-002
 Born           2   1.9030508937894038E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7441298969288201     
 Born           1   1.6699838395220223E-002
 Born           2   1.9030508917423491E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7441248495523034     
 Born           1   1.8203764322877115E-002
 Born           2   2.1553524661512571E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3724511529112973     
 Born           1   1.6699838395305248E-002
 Born           2   1.9030508920936066E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7440283213291341     
 Born           1   1.6699838395229396E-002
 Born           2   1.9030508938557705E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3724561777626278     
 Born           1   1.6699838395331505E-002
 Born           2   1.9030508931961226E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3724054027752963     
 Born           1   1.8203764322868903E-002
 Born           2   2.1553524660912997E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.026396138613546     
 Born           1   1.3014190275645371E-002
 Born           2   1.0831713602659255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5622351426853944     
 Born           1   1.8537252831912807E-002
 Born           2   2.2107455676663100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3285497405186386     
 Born           1   1.7008096370499631E-002
 Born           2   1.9520386233703443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3285547092993939     
 Born           1   1.7008096370416299E-002
 Born           2   1.9520386204080105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6562385811433149     
 Born           1   1.7008096370520406E-002
 Born           2   1.9520386203752819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3285048263617587     
 Born           1   1.8537252831907845E-002
 Born           2   2.2107455691079167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6563334036220754     
 Born           1   1.7008096370408461E-002
 Born           2   1.9520386224906189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6563383724027601     
 Born           1   1.7008096370383165E-002
 Born           2   1.9520386223490255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6563333813197518     
 Born           1   1.8537252831892177E-002
 Born           2   2.2107455701304850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3285497405119875     
 Born           1   1.7008096370513856E-002
 Born           2   1.9520386217690017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6562385811381439     
 Born           1   1.7008096370386135E-002
 Born           2   1.9520386216529369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3285547092676140     
 Born           1   1.7008096370515709E-002
 Born           2   1.9520386210062127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3285048263583490     
 Born           1   1.8537252831878799E-002
 Born           2   2.2107455699555389E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4741040670439     
 Born           1   1.3014190275645371E-002
 Born           2   1.0831713602659255E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9327381180945196     
 Born           1   1.8537252831912807E-002
 Born           2   2.2107455676663100E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3285497405186386     
 Born           1   1.7008096370499631E-002
 Born           2   1.9520386233703443E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3285547092993939     
 Born           1   1.7008096370416299E-002
 Born           2   1.9520386204080105E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6562385811433149     
 Born           1   1.7008096370520406E-002
 Born           2   1.9520386203752819E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3285048263617587     
 Born           1   1.8537252831907845E-002
 Born           2   2.2107455691079167E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6563334036220754     
 Born           1   1.7008096370408461E-002
 Born           2   1.9520386224906189E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6563383724027601     
 Born           1   1.7008096370383165E-002
 Born           2   1.9520386223490255E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6563333813197518     
 Born           1   1.8537252831892177E-002
 Born           2   2.2107455701304850E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3285497405119875     
 Born           1   1.7008096370513856E-002
 Born           2   1.9520386217690017E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6562385811381439     
 Born           1   1.7008096370386135E-002
 Born           2   1.9520386216529369E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3285547092676140     
 Born           1   1.7008096370515709E-002
 Born           2   1.9520386210062127E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3285048263583490     
 Born           1   1.8537252831878799E-002
 Born           2   2.2107455699555389E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.108361485698595     
 Born           1   1.3314776415900308E-002
 Born           2   1.1165100853824055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7262481283497033     
 Born           1   1.8936138566219365E-002
 Born           2   2.2762623867457548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2827374866350842     
 Born           1   1.7376690188152698E-002
 Born           2   2.0099782731201677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2827423976057313     
 Born           1   1.7376690188057660E-002
 Born           2   2.0099782721140928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5646277240362538     
 Born           1   1.7376690188173873E-002
 Born           2   2.0099782728222456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2826934457811801     
 Born           1   1.8936138566186062E-002
 Born           2   2.2762623881336034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5647207419109357     
 Born           1   1.7376690188073869E-002
 Born           2   2.0099782698461208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5647256528812301     
 Born           1   1.7376690188055145E-002
 Born           2   2.0099782723313900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5647207198166351     
 Born           1   1.8936138566180677E-002
 Born           2   2.2762623902664805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2827374866285512     
 Born           1   1.7376690188170327E-002
 Born           2   2.0099782704192554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5646277240311752     
 Born           1   1.7376690188067003E-002
 Born           2   2.0099782729628625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2827423975744741     
 Born           1   1.7376690188154700E-002
 Born           2   2.0099782726913952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2826934457778196     
 Born           1   1.8936138566198728E-002
 Born           2   2.2762623879289972E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.34344252180779     
 Born           1   1.3314776415900308E-002
 Born           2   1.1165100853824055E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0910025371236545     
 Born           1   1.8936138566219365E-002
 Born           2   2.2762623867457548E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2827374866350842     
 Born           1   1.7376690188152698E-002
 Born           2   2.0099782731201677E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2827423976057313     
 Born           1   1.7376690188057660E-002
 Born           2   2.0099782721140928E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5646277240362538     
 Born           1   1.7376690188173873E-002
 Born           2   2.0099782728222456E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2826934457811801     
 Born           1   1.8936138566186062E-002
 Born           2   2.2762623881336034E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5647207419109357     
 Born           1   1.7376690188073869E-002
 Born           2   2.0099782698461208E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5647256528812301     
 Born           1   1.7376690188055145E-002
 Born           2   2.0099782723313900E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5647207198166351     
 Born           1   1.8936138566180677E-002
 Born           2   2.2762623902664805E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2827374866285512     
 Born           1   1.7376690188170327E-002
 Born           2   2.0099782704192554E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5646277240311752     
 Born           1   1.7376690188067003E-002
 Born           2   2.0099782729628625E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2827423975744741     
 Born           1   1.7376690188154700E-002
 Born           2   2.0099782726913952E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2826934457778196     
 Born           1   1.8936138566198728E-002
 Born           2   2.2762623879289972E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.063901359306538     
 Born           1   1.3670628022807997E-002
 Born           2   1.1556735713459507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9160229727502962     
 Born           1   1.9409431688621772E-002
 Born           2   2.3532400716928438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2354039227695406     
 Born           1   1.7813922899144800E-002
 Born           2   2.0780522297128172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2354087737241670     
 Born           1   1.7813922899061876E-002
 Born           2   2.0780522288189911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4699747133744507     
 Born           1   1.7813922899175459E-002
 Born           2   2.0780522281759132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2353607844363550     
 Born           1   1.9409431688620173E-002
 Born           2   2.3532400712129095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4700658659928472     
 Born           1   1.7813922899045809E-002
 Born           2   2.0780522297559265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4700707169467817     
 Born           1   1.7813922899054611E-002
 Born           2   2.0780522291677759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4700658441169585     
 Born           1   1.9409431688591508E-002
 Born           2   2.3532400713804075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2354039227631453     
 Born           1   1.7813922899146656E-002
 Born           2   2.0780522302338296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4699747133694681     
 Born           1   1.7813922899056721E-002
 Born           2   2.0780522298364735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2354087736934560     
 Born           1   1.7813922899154590E-002
 Born           2   2.0780522298571107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2353607844330550     
 Born           1   1.9409431688619121E-002
 Born           2   2.3532400709224504E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.40130928119640     
 Born           1   1.3670628022807997E-002
 Born           2   1.1556735713459507E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2737898102566820     
 Born           1   1.9409431688621772E-002
 Born           2   2.3532400716928438E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2354039227695406     
 Born           1   1.7813922899144800E-002
 Born           2   2.0780522297128172E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2354087737241670     
 Born           1   1.7813922899061876E-002
 Born           2   2.0780522288189911E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4699747133744507     
 Born           1   1.7813922899175459E-002
 Born           2   2.0780522281759132E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2353607844363550     
 Born           1   1.9409431688620173E-002
 Born           2   2.3532400712129095E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4700658659928472     
 Born           1   1.7813922899045809E-002
 Born           2   2.0780522297559265E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4700707169467817     
 Born           1   1.7813922899054611E-002
 Born           2   2.0780522291677759E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4700658441169585     
 Born           1   1.9409431688591508E-002
 Born           2   2.3532400713804075E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2354039227631453     
 Born           1   1.7813922899146656E-002
 Born           2   2.0780522302338296E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4699747133694681     
 Born           1   1.7813922899056721E-002
 Born           2   2.0780522298364735E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2354087736934560     
 Born           1   1.7813922899154590E-002
 Born           2   2.0780522298571107E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2353607844330550     
 Born           1   1.9409431688619121E-002
 Born           2   2.3532400709224504E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.037664951007912     
 Born           1   1.4088545830155874E-002
 Born           2   1.2013806432082192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1305402005857861     
 Born           1   1.9966366819579216E-002
 Born           2   2.4430928203232373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2316825764793506     
 Born           1   1.8328310426506587E-002
 Born           2   2.1575111885007477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1866609497769476     
 Born           1   1.8328310426428164E-002
 Born           2   2.1575111863063035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4699339322973524     
 Born           1   1.8328310426528341E-002
 Born           2   2.1575111854827991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2382514156302906     
 Born           1   1.9966366819584164E-002
 Born           2   2.4430928214946798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3725830136687120     
 Born           1   1.8328310426416836E-002
 Born           2   2.1575111867020936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4699339322902674     
 Born           1   1.8328310426434530E-002
 Born           2   2.1575111839685742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3725829920235082     
 Born           1   1.9966366819561685E-002
 Born           2   2.4430928222970815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2316825764758450     
 Born           1   1.8328310426516885E-002
 Born           2   2.1575111863965220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4699339322940643     
 Born           1   1.8328310426398233E-002
 Born           2   2.1575111885602023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1866609497468033     
 Born           1   1.8328310426531748E-002
 Born           2   2.1575111866802567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2382514156263351     
 Born           1   1.9966366819583255E-002
 Born           2   2.4430928189538950E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.90242308457346     
 Born           1   1.4088545830155874E-002
 Born           2   1.2013806432082192E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4795990836233281     
 Born           1   1.9966366819579216E-002
 Born           2   2.4430928203232373E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2316825764793506     
 Born           1   1.8328310426506587E-002
 Born           2   2.1575111885007477E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1866609497769476     
 Born           1   1.8328310426428164E-002
 Born           2   2.1575111863063035E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4699339322973524     
 Born           1   1.8328310426528341E-002
 Born           2   2.1575111854827991E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2382514156302906     
 Born           1   1.9966366819584164E-002
 Born           2   2.4430928214946798E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3725830136687120     
 Born           1   1.8328310426416836E-002
 Born           2   2.1575111867020936E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4699339322902674     
 Born           1   1.8328310426434530E-002
 Born           2   2.1575111839685742E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3725829920235082     
 Born           1   1.9966366819561685E-002
 Born           2   2.4430928222970815E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2316825764758450     
 Born           1   1.8328310426516885E-002
 Born           2   2.1575111863965220E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4699339322940643     
 Born           1   1.8328310426398233E-002
 Born           2   2.1575111885602023E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1866609497468033     
 Born           1   1.8328310426531748E-002
 Born           2   2.1575111866802567E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2382514156263351     
 Born           1   1.9966366819583255E-002
 Born           2   2.4430928189538950E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.205126285597711     
 Born           1   1.4574826122588227E-002
 Born           2   1.2543298824072090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3644276973811653     
 Born           1   2.0615495834031917E-002
 Born           2   2.5471987631492611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2529705009714163     
 Born           1   1.8927748436980057E-002
 Born           2   2.2495742338770513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1883890916459237     
 Born           1   1.8927748436838990E-002
 Born           2   2.2495742349847020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5126910816758512     
 Born           1   1.8927748436963453E-002
 Born           2   2.2495742363189256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2597206515609258     
 Born           1   2.0615495834018723E-002
 Born           2   2.5471987629918441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2716205320359570     
 Born           1   1.8927748436832145E-002
 Born           2   2.2495742343838575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5126910816686383     
 Born           1   1.8927748436862016E-002
 Born           2   2.2495742334075981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2716205106394982     
 Born           1   2.0615495834009716E-002
 Born           2   2.5471987626420530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2529705009678329     
 Born           1   1.8927748436977414E-002
 Born           2   2.2495742338049999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5126910816725472     
 Born           1   1.8927748436847195E-002
 Born           2   2.2495742340579321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1883890916161208     
 Born           1   1.8927748436976127E-002
 Born           2   2.2495742344211215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2597206515568877     
 Born           1   2.0615495834032715E-002
 Born           2   2.5471987613619812E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.02014851525837     
 Born           1   1.4574826122588227E-002
 Born           2   1.2543298824072090E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7023668271080989     
 Born           1   2.0615495834031917E-002
 Born           2   2.5471987631492611E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2529705009714163     
 Born           1   1.8927748436980057E-002
 Born           2   2.2495742338770513E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1883890916459237     
 Born           1   1.8927748436838990E-002
 Born           2   2.2495742349847020E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5126910816758512     
 Born           1   1.8927748436963453E-002
 Born           2   2.2495742363189256E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2597206515609258     
 Born           1   2.0615495834018723E-002
 Born           2   2.5471987629918441E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2716205320359570     
 Born           1   1.8927748436832145E-002
 Born           2   2.2495742343838575E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5126910816686383     
 Born           1   1.8927748436862016E-002
 Born           2   2.2495742334075981E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2716205106394982     
 Born           1   2.0615495834009716E-002
 Born           2   2.5471987626420530E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2529705009678329     
 Born           1   1.8927748436977414E-002
 Born           2   2.2495742338049999E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5126910816725472     
 Born           1   1.8927748436847195E-002
 Born           2   2.2495742340579321E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1883890916161208     
 Born           1   1.8927748436976127E-002
 Born           2   2.2495742344211215E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2597206515568877     
 Born           1   2.0615495834032715E-002
 Born           2   2.5471987613619812E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.721471878095137     
 Born           1   1.5134033888893495E-002
 Born           2   1.3150884261902316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6049250598487870     
 Born           1   2.1363067797340284E-002
 Born           2   2.6666881475113379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2790987380756698     
 Born           1   1.9618023198408052E-002
 Born           2   2.3552417573788804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2146904824009237     
 Born           1   1.9618023198259959E-002
 Born           2   2.3552417570237086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5651563098183514     
 Born           1   1.9618023198358710E-002
 Born           2   2.3552417576181421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2860576566481590     
 Born           1   2.1363067797322843E-002
 Born           2   2.6666881476157540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1653674945451176     
 Born           1   1.9618023198257784E-002
 Born           2   2.3552417571622856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5651563098109760     
 Born           1   1.9618023198257992E-002
 Born           2   2.3552417590085342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1653674734266337     
 Born           1   2.1363067797319377E-002
 Born           2   2.6666881476521944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2790987380719994     
 Born           1   1.9618023198380807E-002
 Born           2   2.3552417568008546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5651563098150270     
 Born           1   1.9618023198261298E-002
 Born           2   2.3552417561712621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2146904823705365     
 Born           1   1.9618023198384228E-002
 Born           2   2.3552417551425311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2860576566440334     
 Born           1   2.1363067797319609E-002
 Born           2   2.6666881469698091E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.79675461776969     
 Born           1   1.5134033888893495E-002
 Born           2   1.3150884261902316E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9284246769073583     
 Born           1   2.1363067797340284E-002
 Born           2   2.6666881475113379E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2790987380756698     
 Born           1   1.9618023198408052E-002
 Born           2   2.3552417573788804E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2146904824009237     
 Born           1   1.9618023198259959E-002
 Born           2   2.3552417570237086E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5651563098183514     
 Born           1   1.9618023198358710E-002
 Born           2   2.3552417576181421E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2860576566481590     
 Born           1   2.1363067797322843E-002
 Born           2   2.6666881476157540E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1653674945451176     
 Born           1   1.9618023198257784E-002
 Born           2   2.3552417571622856E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5651563098109760     
 Born           1   1.9618023198257992E-002
 Born           2   2.3552417590085342E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1653674734266337     
 Born           1   2.1363067797319377E-002
 Born           2   2.6666881476521944E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2790987380719994     
 Born           1   1.9618023198380807E-002
 Born           2   2.3552417568008546E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5651563098150270     
 Born           1   1.9618023198261298E-002
 Born           2   2.3552417561712621E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2146904823705365     
 Born           1   1.9618023198384228E-002
 Born           2   2.3552417551425311E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2860576566440334     
 Born           1   2.1363067797319609E-002
 Born           2   2.6666881469698091E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.623043268450445     
 Born           1   1.5766949540150951E-002
 Born           2   1.3839002771721979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8288873609017378     
 Born           1   2.2210332025612751E-002
 Born           2   2.8020787396476779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3096570374787992     
 Born           1   2.0400330922098697E-002
 Born           2   2.4749733064600690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2453536405677696     
 Born           1   2.0400330921933631E-002
 Born           2   2.4749733062094486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6265087732989283     
 Born           1   2.0400330922070057E-002
 Born           2   2.4749733078181156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3168518386012034     
 Born           1   2.2210332025615002E-002
 Born           2   2.8020787397416003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2099400753077010     
 Born           1   2.0400330921934193E-002
 Born           2   2.4749733074029787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6265087732913752     
 Born           1   2.0400330921945539E-002
 Born           2   2.4749733092945357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2099402311976517     
 Born           1   2.2210332025601322E-002
 Born           2   2.8020787398373099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3096570374750307     
 Born           1   2.0400330922069790E-002
 Born           2   2.4749733080370482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6265087732955816     
 Born           1   2.0400330921933378E-002
 Born           2   2.4749733073501184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2453536405367345     
 Born           1   2.0400330922064891E-002
 Born           2   2.4749733085807963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3168518385969770     
 Born           1   2.2210332025604813E-002
 Born           2   2.8020787410981151E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.07521386622841     
 Born           1   1.5766949540150951E-002
 Born           2   1.3839002771721979E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1336159873075644     
 Born           1   2.2210332025612751E-002
 Born           2   2.8020787396476779E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3096570374787992     
 Born           1   2.0400330922098697E-002
 Born           2   2.4749733064600690E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2453536405677696     
 Born           1   2.0400330921933631E-002
 Born           2   2.4749733062094486E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6265087732989283     
 Born           1   2.0400330922070057E-002
 Born           2   2.4749733078181156E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3168518386012034     
 Born           1   2.2210332025615002E-002
 Born           2   2.8020787397416003E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2099400753077010     
 Born           1   2.0400330921934193E-002
 Born           2   2.4749733074029787E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6265087732913752     
 Born           1   2.0400330921945539E-002
 Born           2   2.4749733092945357E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2099402311976517     
 Born           1   2.2210332025601322E-002
 Born           2   2.8020787398373099E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3096570374750307     
 Born           1   2.0400330922069790E-002
 Born           2   2.4749733080370482E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6265087732955816     
 Born           1   2.0400330921933378E-002
 Born           2   2.4749733073501184E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2453536405367345     
 Born           1   2.0400330922064891E-002
 Born           2   2.4749733085807963E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3168518385969770     
 Born           1   2.2210332025604813E-002
 Born           2   2.8020787410981151E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.849469535023875     
 Born           1   1.6467406947115546E-002
 Born           2   1.4603830775247736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3051169274129490     
 Born           1   2.3149398088889262E-002
 Born           2   2.9526994485633869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3433881221214299     
 Born           1   2.1267467453755677E-002
 Born           2   2.6081783434271514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2791546510247143     
 Born           1   2.1267467453613898E-002
 Born           2   2.6081783438709258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6942305806674058     
 Born           1   2.1267467453730503E-002
 Born           2   2.6081783441921885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3508425840043659     
 Born           1   2.3149398088897679E-002
 Born           2   2.9526994484958174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2758744099521362     
 Born           1   2.1267467453599129E-002
 Born           2   2.6081783432802840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6942305806596458     
 Born           1   2.1267467453603747E-002
 Born           2   2.6081783444687102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2758746327484518     
 Born           1   2.3149398088864060E-002
 Born           2   2.9526994488167152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3433881221175747     
 Born           1   2.1267467453732362E-002
 Born           2   2.6081783459255228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6942305806640459     
 Born           1   2.1267467453592159E-002
 Born           2   2.6081783432524410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2791546509929974     
 Born           1   2.1267467453734829E-002
 Born           2   2.6081783432886974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3508425840000355     
 Born           1   2.3149398088884981E-002
 Born           2   2.9526994495168973E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.41245678490884     
 Born           1   1.6467406947115546E-002
 Born           2   1.4603830775247736E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3051169274129490     
 Born           1   2.3149398088889262E-002
 Born           2   2.9526994485633869E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3433881221214299     
 Born           1   2.1267467453755677E-002
 Born           2   2.6081783434271514E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2791546510247143     
 Born           1   2.1267467453613898E-002
 Born           2   2.6081783438709258E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6942305806674058     
 Born           1   2.1267467453730503E-002
 Born           2   2.6081783441921885E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3508425840043659     
 Born           1   2.3149398088897679E-002
 Born           2   2.9526994484958174E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2758744099521362     
 Born           1   2.1267467453599129E-002
 Born           2   2.6081783432802840E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6942305806596458     
 Born           1   2.1267467453603747E-002
 Born           2   2.6081783444687102E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2758746327484518     
 Born           1   2.3149398088864060E-002
 Born           2   2.9526994488167152E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3433881221175747     
 Born           1   2.1267467453732362E-002
 Born           2   2.6081783459255228E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6942305806640459     
 Born           1   2.1267467453592159E-002
 Born           2   2.6081783432524410E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2791546509929974     
 Born           1   2.1267467453734829E-002
 Born           2   2.6081783432886974E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3508425840000355     
 Born           1   2.3149398088884981E-002
 Born           2   2.9526994495168973E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.124221701963087     
 Born           1   1.7217973070763261E-002
 Born           2   1.5431006477281075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9224334384291861     
 Born           1   2.4157578783316445E-002
 Born           2   3.1158760193784138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3777996615155796     
 Born           1   2.2198617999151297E-002
 Born           2   2.7524965937592549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3136642868419428     
 Born           1   2.2198617998999203E-002
 Born           2   2.7524965937531231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7633290415458083     
 Born           1   2.2198617999135046E-002
 Born           2   2.7524965950937648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3855295340385236     
 Born           1   2.4157578783333508E-002
 Born           2   3.1158760178763432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3433827110943604     
 Born           1   2.2198617998962819E-002
 Born           2   2.7524965938180132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7633290415378440     
 Born           1   2.2198617998985995E-002
 Born           2   2.7524965944348057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3433830164735481     
 Born           1   2.4157578783305725E-002
 Born           2   3.1158760200274369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3777996615116508     
 Born           1   2.2198617999135122E-002
 Born           2   2.7524965948567091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7633290415424678     
 Born           1   2.2198617998979916E-002
 Born           2   2.7524965929710189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3136642868095918     
 Born           1   2.2198617999125328E-002
 Born           2   2.7524965923289866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3855295340341076     
 Born           1   2.4157578783316161E-002
 Born           2   3.1158760190947628E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.98992936778268     
 Born           1   1.7217973070763261E-002
 Born           2   1.5431006477281075E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9224334384291861     
 Born           1   2.4157578783316445E-002
 Born           2   3.1158760193784138E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3777996615155796     
 Born           1   2.2198617999151297E-002
 Born           2   2.7524965937592549E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3136642868419428     
 Born           1   2.2198617998999203E-002
 Born           2   2.7524965937531231E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7633290415458083     
 Born           1   2.2198617999135046E-002
 Born           2   2.7524965950937648E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3855295340385236     
 Born           1   2.4157578783333508E-002
 Born           2   3.1158760178763432E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3433827110943604     
 Born           1   2.2198617998962819E-002
 Born           2   2.7524965938180132E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7633290415378440     
 Born           1   2.2198617998985995E-002
 Born           2   2.7524965944348057E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3433830164735481     
 Born           1   2.4157578783305725E-002
 Born           2   3.1158760200274369E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3777996615116508     
 Born           1   2.2198617999135122E-002
 Born           2   2.7524965948567091E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7633290415424678     
 Born           1   2.2198617998979916E-002
 Born           2   2.7524965929710189E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3136642868095918     
 Born           1   2.2198617999125328E-002
 Born           2   2.7524965923289866E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3855295340341076     
 Born           1   2.4157578783316161E-002
 Born           2   3.1158760190947628E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.021204187789863     
 Born           1   1.7985176041407303E-002
 Born           2   1.6290659297271299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5883285018060640     
 Born           1   2.5191093940499839E-002
 Born           2   3.2859756112507632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4088149730206467     
 Born           1   2.3153551276944052E-002
 Born           2   2.9029534097402948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3449047889696257     
 Born           1   2.3153551276798513E-002
 Born           2   2.9029534087833898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8256362696392463     
 Born           1   2.3153551276948695E-002
 Born           2   2.9029534092143510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4168214860697903     
 Born           1   2.5191093940510376E-002
 Born           2   3.2859756106744088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4049781388873388     
 Born           1   2.3153551276778341E-002
 Born           2   2.9029534090438484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8256362696310724     
 Born           1   2.3153551276786821E-002
 Born           2   2.9029534084070036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4049785475641192     
 Born           1   2.5191093940494517E-002
 Born           2   3.2859756103564367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4088149730166708     
 Born           1   2.3153551276953330E-002
 Born           2   2.9029534084741533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8256362696359538     
 Born           1   2.3153551276782681E-002
 Born           2   2.9029534090613830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3449047889367876     
 Born           1   2.3153551276925331E-002
 Born           2   2.9029534095672714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4168214860653170     
 Born           1   2.5191093940481097E-002
 Born           2   3.2859756107281656E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.57013341786228     
 Born           1   1.7985176041407303E-002
 Born           2   1.6290659297271299E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5883285018060640     
 Born           1   2.5191093940499839E-002
 Born           2   3.2859756112507632E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4088149730206467     
 Born           1   2.3153551276944052E-002
 Born           2   2.9029534097402948E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3449047889696257     
 Born           1   2.3153551276798513E-002
 Born           2   2.9029534087833898E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8256362696392463     
 Born           1   2.3153551276948695E-002
 Born           2   2.9029534092143510E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4168214860697903     
 Born           1   2.5191093940510376E-002
 Born           2   3.2859756106744088E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4049781388873388     
 Born           1   2.3153551276778341E-002
 Born           2   2.9029534090438484E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8256362696310724     
 Born           1   2.3153551276786821E-002
 Born           2   2.9029534084070036E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4049785475641192     
 Born           1   2.5191093940494517E-002
 Born           2   3.2859756103564367E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4088149730166708     
 Born           1   2.3153551276953330E-002
 Born           2   2.9029534084741533E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8256362696359538     
 Born           1   2.3153551276782681E-002
 Born           2   2.9029534090613830E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3449047889367876     
 Born           1   2.3153551276925331E-002
 Born           2   2.9029534095672714E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4168214860653170     
 Born           1   2.5191093940481097E-002
 Born           2   3.2859756107281656E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.054234493151036     
 Born           1   1.8716523205948018E-002
 Born           2   1.7133754179883560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2610810858177022     
 Born           1   2.6180953971716114E-002
 Born           2   3.4536761317038263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4307207915272069     
 Born           1   2.4068808852641864E-002
 Born           2   3.0513131684901679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672952008747092     
 Born           1   2.4068808852452023E-002
 Born           2   3.0513131703399540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8697037360035909     
 Born           1   2.4068808852630949E-002
 Born           2   3.0513131681151156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4389831769665720     
 Born           1   2.6180953971715524E-002
 Born           2   3.4536761321782027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4501269773745467     
 Born           1   2.4068808852451835E-002
 Born           2   3.0513131687355032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8697037359952340     
 Born           1   2.4068808852469429E-002
 Born           2   3.0513131685698008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4501275149054242     
 Born           1   2.6180953971699592E-002
 Born           2   3.4536761310255596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4307207915232403     
 Born           1   2.4068808852631778E-002
 Born           2   3.0513131684700884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8697037360004138     
 Born           1   2.4068808852459305E-002
 Born           2   3.0513131678432532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672952008416552     
 Born           1   2.4068808852603325E-002
 Born           2   3.0513131689898953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4389831769620915     
 Born           1   2.6180953971694513E-002
 Born           2   3.4536761319498908E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.58696423850358     
 Born           1   1.8716523205948018E-002
 Born           2   1.7133754179883560E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2610810858177022     
 Born           1   2.6180953971716114E-002
 Born           2   3.4536761317038263E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4307207915272069     
 Born           1   2.4068808852641864E-002
 Born           2   3.0513131684901679E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3672952008747092     
 Born           1   2.4068808852452023E-002
 Born           2   3.0513131703399540E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8697037360035909     
 Born           1   2.4068808852630949E-002
 Born           2   3.0513131681151156E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4389831769665720     
 Born           1   2.6180953971715524E-002
 Born           2   3.4536761321782027E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4501269773745467     
 Born           1   2.4068808852451835E-002
 Born           2   3.0513131687355032E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8697037359952340     
 Born           1   2.4068808852469429E-002
 Born           2   3.0513131685698008E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4501275149054242     
 Born           1   2.6180953971699592E-002
 Born           2   3.4536761310255596E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4307207915232403     
 Born           1   2.4068808852631778E-002
 Born           2   3.0513131684700884E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8697037360004138     
 Born           1   2.4068808852459305E-002
 Born           2   3.0513131678432532E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3672952008416552     
 Born           1   2.4068808852603325E-002
 Born           2   3.0513131689898953E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4389831769620915     
 Born           1   2.6180953971694513E-002
 Born           2   3.4536761319498908E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.475334749790655     
 Born           1   1.9343421699021885E-002
 Born           2   1.7893709862907499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8764796927923921     
 Born           1   2.7036269729370812E-002
 Born           2   3.6061921728994947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4368109025953881     
 Born           1   2.4860718809232935E-002
 Born           2   3.1862773620176791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3742751041049810     
 Born           1   2.4860718809071744E-002
 Born           2   3.1862773612893263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8820909798515384     
 Born           1   2.4860718809245081E-002
 Born           2   3.1862773626633052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4452803603950604     
 Born           1   2.7036269729374791E-002
 Born           2   3.6061921719900720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4664081756602148     
 Born           1   2.4860718809064226E-002
 Born           2   3.1862773611357172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8820909798430341     
 Born           1   2.4860718809069787E-002
 Born           2   3.1862773607598162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4664088697486370     
 Born           1   2.7036269729373522E-002
 Born           2   3.6061921712721337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4368109025915077     
 Born           1   2.4860718809244411E-002
 Born           2   3.1862773608347352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8820909798485443     
 Born           1   2.4860718809057387E-002
 Born           2   3.1862773606743465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3742751040721304     
 Born           1   2.4860718809243829E-002
 Born           2   3.1862773613683172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4452803603906532     
 Born           1   2.7036269729365296E-002
 Born           2   3.6061921745716015E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.46934637747665     
 Born           1   1.9343421699021885E-002
 Born           2   1.7893709862907499E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8764796927923921     
 Born           1   2.7036269729370812E-002
 Born           2   3.6061921728994947E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4368109025953881     
 Born           1   2.4860718809232935E-002
 Born           2   3.1862773620176791E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3742751041049810     
 Born           1   2.4860718809071744E-002
 Born           2   3.1862773612893263E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8820909798515384     
 Born           1   2.4860718809245081E-002
 Born           2   3.1862773626633052E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4452803603950604     
 Born           1   2.7036269729374791E-002
 Born           2   3.6061921719900720E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4664081756602148     
 Born           1   2.4860718809064226E-002
 Born           2   3.1862773611357172E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8820909798430341     
 Born           1   2.4860718809069787E-002
 Born           2   3.1862773607598162E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4664088697486370     
 Born           1   2.7036269729373522E-002
 Born           2   3.6061921712721337E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4368109025915077     
 Born           1   2.4860718809244411E-002
 Born           2   3.1862773608347352E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8820909798485443     
 Born           1   2.4860718809057387E-002
 Born           2   3.1862773606743465E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3742751040721304     
 Born           1   2.4860718809243829E-002
 Born           2   3.1862773613683172E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4452803603906532     
 Born           1   2.7036269729365296E-002
 Born           2   3.6061921745716015E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.282882612668871     
 Born           1   1.9794180580545800E-002
 Born           2   1.8497700877095110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3581843875328570     
 Born           1   2.7660553181497061E-002
 Born           2   3.7293057657451591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4210307724341389     
 Born           1   2.5440365605528922E-002
 Born           2   3.2952774061297534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3599067086754819     
 Born           1   2.5440365605344128E-002
 Born           2   3.2952774062673550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8506603365826262     
 Born           1   2.5440365605511446E-002
 Born           2   3.2952774071984732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4296299045117657     
 Born           1   2.7660553181502442E-002
 Born           2   3.7293057667997639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4425225462128353     
 Born           1   2.5440365605335268E-002
 Born           2   3.2952774057204027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8506603365740517     
 Born           1   2.5440365605341349E-002
 Born           2   3.2952774048547994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4425234205462090     
 Born           1   2.7660553181490018E-002
 Born           2   3.7293057651183263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4210307724304365     
 Born           1   2.5440365605532207E-002
 Born           2   3.2952774064671511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8506603365799039     
 Born           1   2.5440365605337308E-002
 Born           2   3.2952774050917999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3599067086433592     
 Born           1   2.5440365605512730E-002
 Born           2   3.2952774057621411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4296299045075247     
 Born           1   2.7660553181496721E-002
 Born           2   3.7293057665230789E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.22160962771591     
 Born           1   1.9794180580545800E-002
 Born           2   1.8497700877095110E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3581843875328570     
 Born           1   2.7660553181497061E-002
 Born           2   3.7293057657451591E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4210307724341389     
 Born           1   2.5440365605528922E-002
 Born           2   3.2952774061297534E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3599067086754819     
 Born           1   2.5440365605344128E-002
 Born           2   3.2952774062673550E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8506603365826262     
 Born           1   2.5440365605511446E-002
 Born           2   3.2952774071984732E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4296299045117657     
 Born           1   2.7660553181502442E-002
 Born           2   3.7293057667997639E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4425225462128353     
 Born           1   2.5440365605335268E-002
 Born           2   3.2952774057204027E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8506603365740517     
 Born           1   2.5440365605341349E-002
 Born           2   3.2952774048547994E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4425234205462090     
 Born           1   2.7660553181490018E-002
 Born           2   3.7293057651183263E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4210307724304365     
 Born           1   2.5440365605532207E-002
 Born           2   3.2952774064671511E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8506603365799039     
 Born           1   2.5440365605337308E-002
 Born           2   3.2952774050917999E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3599067086433592     
 Born           1   2.5440365605512730E-002
 Born           2   3.2952774057621411E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4296299045075247     
 Born           1   2.7660553181496721E-002
 Born           2   3.7293057665230789E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.533324360932980     
 Born           1   2.0016348555998310E-002
 Born           2   1.8887751726085148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6418341164066792     
 Born           1   2.7980691052550508E-002
 Born           2   3.8113149341482620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3803384789780351     
 Born           1   2.5740245423094645E-002
 Born           2   3.3679631568254496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3211806954035392     
 Born           1   2.5740245422885097E-002
 Born           2   3.3679631577220705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7693079260107716     
 Born           1   2.5740245423070959E-002
 Born           2   3.3679631578134200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3889698489903970     
 Born           1   2.7980691052544686E-002
 Born           2   3.8113149344111844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3726458150157868     
 Born           1   2.5740245422893094E-002
 Born           2   3.3679631571756618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7693079260022078     
 Born           1   2.5740245422891710E-002
 Born           2   3.3679631565515997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3726468809102679     
 Born           1   2.7980691052522880E-002
 Born           2   3.8113149339967915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3803384789745987     
 Born           1   2.5740245423072215E-002
 Born           2   3.3679631588938790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7693079260083948     
 Born           1   2.5740245422890360E-002
 Born           2   3.3679631585371710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3211806953726573     
 Born           1   2.5740245423086189E-002
 Born           2   3.3679631570996192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3889698489864011     
 Born           1   2.7980691052554098E-002
 Born           2   3.8113149324699049E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.07344858390240     
 Born           1   2.0016348555998310E-002
 Born           2   1.8887751726085148E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6418341164066792     
 Born           1   2.7980691052550508E-002
 Born           2   3.8113149341482620E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3803384789780351     
 Born           1   2.5740245423094645E-002
 Born           2   3.3679631568254496E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3211806954035392     
 Born           1   2.5740245422885097E-002
 Born           2   3.3679631577220705E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7693079260107716     
 Born           1   2.5740245423070959E-002
 Born           2   3.3679631578134200E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3889698489903970     
 Born           1   2.7980691052544686E-002
 Born           2   3.8113149344111844E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3726458150157868     
 Born           1   2.5740245422893094E-002
 Born           2   3.3679631571756618E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7693079260022078     
 Born           1   2.5740245422891710E-002
 Born           2   3.3679631565515997E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3726468809102679     
 Born           1   2.7980691052522880E-002
 Born           2   3.8113149339967915E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3803384789745987     
 Born           1   2.5740245423072215E-002
 Born           2   3.3679631588938790E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7693079260083948     
 Born           1   2.5740245422890360E-002
 Born           2   3.3679631585371710E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3211806953726573     
 Born           1   2.5740245423086189E-002
 Born           2   3.3679631570996192E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3889698489864011     
 Born           1   2.7980691052554098E-002
 Born           2   3.8113149324699049E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.658738124006092     
 Born           1   1.9998487603686155E-002
 Born           2   1.9042839641292192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7026687344838134     
 Born           1   2.7976552729819665E-002
 Born           2   3.8473708431416146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3166145445014328     
 Born           1   2.5741546909453020E-002
 Born           2   3.4000369007125162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2598881853517381     
 Born           1   2.5741546909262399E-002
 Born           2   3.4000369003505025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6417921342628929     
 Born           1   2.5741546909458572E-002
 Born           2   3.4000368992843597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3251780545894825     
 Born           1   2.7976552729782028E-002
 Born           2   3.8473708458092303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2599872387827329     
 Born           1   2.5741546909275225E-002
 Born           2   3.4000368995820464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6417921342544339     
 Born           1   2.5741546909261448E-002
 Born           2   3.4000369003628671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2599884889616870     
 Born           1   2.7976552729791816E-002
 Born           2   3.8473708434902398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3166145444983210     
 Born           1   2.5741546909455567E-002
 Born           2   3.4000369002788930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6417921342608981     
 Born           1   2.5741546909262825E-002
 Born           2   3.4000368996818852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2598881853225024     
 Born           1   2.5741546909455321E-002
 Born           2   3.4000369012792863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3251780545857996     
 Born           1   2.7976552729778115E-002
 Born           2   3.8473708449651281E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.79124045379888     
 Born           1   1.9998487603686155E-002
 Born           2   1.9042839641292192E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7026687344838134     
 Born           1   2.7976552729819665E-002
 Born           2   3.8473708431416146E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3166145445014328     
 Born           1   2.5741546909453020E-002
 Born           2   3.4000369007125162E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2598881853517381     
 Born           1   2.5741546909262399E-002
 Born           2   3.4000369003505025E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6417921342628929     
 Born           1   2.5741546909458572E-002
 Born           2   3.4000368992843597E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3251780545894825     
 Born           1   2.7976552729782028E-002
 Born           2   3.8473708458092303E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2599872387827329     
 Born           1   2.5741546909275225E-002
 Born           2   3.4000368995820464E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6417921342544339     
 Born           1   2.5741546909261448E-002
 Born           2   3.4000369003628671E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2599884889616870     
 Born           1   2.7976552729791816E-002
 Born           2   3.8473708434902398E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3166145444983210     
 Born           1   2.5741546909455567E-002
 Born           2   3.4000369002788930E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6417921342608981     
 Born           1   2.5741546909262825E-002
 Born           2   3.4000368996818852E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2598881853225024     
 Born           1   2.5741546909455321E-002
 Born           2   3.4000369012792863E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3251780545857996     
 Born           1   2.7976552729778115E-002
 Born           2   3.8473708449651281E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.701535243317949     
 Born           1   1.9777213998297193E-002
 Born           2   1.8988131114965356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6391637775911061     
 Born           1   2.7692590779877659E-002
 Born           2   3.8415738254986668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2367472324180659     
 Born           1   2.5484894769530485E-002
 Born           2   3.3951088138032416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827155290280644     
 Born           1   2.5484894769338018E-002
 Born           2   3.3951088127288386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4819070100652585     
 Born           1   2.5484894769543558E-002
 Born           2   3.3951088140419890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2451603032425296     
 Born           1   2.7692590779876985E-002
 Born           2   3.8415738254792406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1170110913446010     
 Born           1   2.5484894769347424E-002
 Born           2   3.3951088146766139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4819070100569771     
 Born           1   2.5484894769332845E-002
 Born           2   3.3951088133356421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1170125003829652     
 Born           1   2.7692590779868968E-002
 Born           2   3.8415738248708717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2367472324152828     
 Born           1   2.5484894769522169E-002
 Born           2   3.3951088143787192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4819070100636447     
 Born           1   2.5484894769351778E-002
 Born           2   3.3951088140649504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827155290006539     
 Born           1   2.5484894769535093E-002
 Born           2   3.3951088150801092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2451603032391776     
 Born           1   2.7692590779874234E-002
 Born           2   3.8415738248417351E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.33180931030893     
 Born           1   1.9777213998297193E-002
 Born           2   1.8988131114965356E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6391637775911061     
 Born           1   2.7692590779877659E-002
 Born           2   3.8415738254986668E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2367472324180659     
 Born           1   2.5484894769530485E-002
 Born           2   3.3951088138032416E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1827155290280644     
 Born           1   2.5484894769338018E-002
 Born           2   3.3951088127288386E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4819070100652585     
 Born           1   2.5484894769543558E-002
 Born           2   3.3951088140419890E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2451603032425296     
 Born           1   2.7692590779876985E-002
 Born           2   3.8415738254792406E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1170110913446010     
 Born           1   2.5484894769347424E-002
 Born           2   3.3951088146766139E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4819070100569771     
 Born           1   2.5484894769332845E-002
 Born           2   3.3951088133356421E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1170125003829652     
 Born           1   2.7692590779868968E-002
 Born           2   3.8415738248708717E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2367472324152828     
 Born           1   2.5484894769522169E-002
 Born           2   3.3951088143787192E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4819070100636447     
 Born           1   2.5484894769351778E-002
 Born           2   3.3951088140649504E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1827155290006539     
 Born           1   2.5484894769535093E-002
 Born           2   3.3951088150801092E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2451603032391776     
 Born           1   2.7692590779874234E-002
 Born           2   3.8415738248417351E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.267468521150597     
 Born           1   1.9424285545570512E-002
 Born           2   1.8784973686851404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4578398383728857     
 Born           1   2.7222927411166550E-002
 Born           2   3.8053896096253511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1506630272365932     
 Born           1   2.5056691554342238E-002
 Born           2   3.3633008446586016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0993307530884606     
 Born           1   2.5056691554162711E-002
 Born           2   3.3633008447746620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3095377989229675     
 Born           1   2.5056691554368550E-002
 Born           2   3.3633008460907913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1588753528710565     
 Born           1   2.7222927411171726E-002
 Born           2   3.8053896099321397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9618619406013447     
 Born           1   2.5056691554188285E-002
 Born           2   3.3633008451891112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3095377989149215     
 Born           1   2.5056691554153743E-002
 Born           2   3.3633008453108440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9618634722135155     
 Born           1   2.7222927411173159E-002
 Born           2   3.8053896091691521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1506630272341170     
 Born           1   2.5056691554351359E-002
 Born           2   3.3633008451126925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3095377989216814     
 Born           1   2.5056691554187684E-002
 Born           2   3.3633008455065581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0993307530628265     
 Born           1   2.5056691554372193E-002
 Born           2   3.3633008457048573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1588753528680091     
 Born           1   2.7222927411165089E-002
 Born           2   3.8053896093057893E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.98889652513617     
 Born           1   1.9424285545570512E-002
 Born           2   1.8784973686851404E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4578398383728857     
 Born           1   2.7222927411166550E-002
 Born           2   3.8053896096253511E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1506630272365932     
 Born           1   2.5056691554342238E-002
 Born           2   3.3633008446586016E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0993307530884606     
 Born           1   2.5056691554162711E-002
 Born           2   3.3633008447746620E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3095377989229675     
 Born           1   2.5056691554368550E-002
 Born           2   3.3633008460907913E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1588753528710565     
 Born           1   2.7222927411171726E-002
 Born           2   3.8053896099321397E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9618619406013447     
 Born           1   2.5056691554188285E-002
 Born           2   3.3633008451891112E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3095377989149215     
 Born           1   2.5056691554153743E-002
 Born           2   3.3633008453108440E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9618634722135155     
 Born           1   2.7222927411173159E-002
 Born           2   3.8053896091691521E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1506630272341170     
 Born           1   2.5056691554351359E-002
 Born           2   3.3633008451126925E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3095377989216814     
 Born           1   2.5056691554187684E-002
 Born           2   3.3633008455065581E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0993307530628265     
 Born           1   2.5056691554372193E-002
 Born           2   3.3633008457048573E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1588753528680091     
 Born           1   2.7222927411165089E-002
 Born           2   3.8053896093057893E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.233519899628028     
 Born           1   1.9023072259565038E-002
 Born           2   1.8509328893931328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2048794390705595     
 Born           1   2.6680575761252878E-002
 Born           2   3.7536048520014410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0685602106297738     
 Born           1   2.4560822454067346E-002
 Born           2   3.3176742747800420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0196848958106859     
 Born           1   2.4560822453878046E-002
 Born           2   3.3176742747135662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1451181554443162     
 Born           1   2.4560822454106200E-002
 Born           2   3.3176742740699513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0765585739344807     
 Born           1   2.6680575761234695E-002
 Born           2   3.7536048532676787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8132832551639155     
 Born           1   2.4560822453919634E-002
 Born           2   3.3176742747569194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1451181554364940     
 Born           1   2.4560822453874066E-002
 Born           2   3.3176742747317259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8132848717941354     
 Born           1   2.6680575761236155E-002
 Born           2   3.7536048524009898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0685602106275631     
 Born           1   2.4560822454071984E-002
 Born           2   3.3176742755933217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1451181554433107     
 Born           1   2.4560822453911856E-002
 Born           2   3.3176742752434131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0196848957866327     
 Born           1   2.4560822454104143E-002
 Born           2   3.3176742756639717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0765585739316976     
 Born           1   2.6680575761230719E-002
 Born           2   3.7536048528071943E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.55881976572027     
 Born           1   1.9023072259565038E-002
 Born           2   1.8509328893931328E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2048794390705595     
 Born           1   2.6680575761252878E-002
 Born           2   3.7536048520014410E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0685602106297738     
 Born           1   2.4560822454067346E-002
 Born           2   3.3176742747800420E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0196848958106859     
 Born           1   2.4560822453878046E-002
 Born           2   3.3176742747135662E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1451181554443162     
 Born           1   2.4560822454106200E-002
 Born           2   3.3176742740699513E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0765585739344807     
 Born           1   2.6680575761234695E-002
 Born           2   3.7536048532676787E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8132832551639155     
 Born           1   2.4560822453919634E-002
 Born           2   3.3176742747569194E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1451181554364940     
 Born           1   2.4560822453874066E-002
 Born           2   3.3176742747317259E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8132848717941354     
 Born           1   2.6680575761236155E-002
 Born           2   3.7536048524009898E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0685602106275631     
 Born           1   2.4560822454071984E-002
 Born           2   3.3176742755933217E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1451181554433107     
 Born           1   2.4560822453911856E-002
 Born           2   3.3176742752434131E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0196848957866327     
 Born           1   2.4560822454104143E-002
 Born           2   3.3176742756639717E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0765585739316976     
 Born           1   2.6680575761230719E-002
 Born           2   3.7536048528071943E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.420938493307318     
 Born           1   1.8648367740217043E-002
 Born           2   1.8231912665819139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9502046695991258     
 Born           1   2.6169312450641566E-002
 Born           2   3.7003467098349499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9988604696861294     
 Born           1   2.4092758169285237E-002
 Born           2   3.2707117290053453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9520077141108330     
 Born           1   2.4092758169102332E-002
 Born           2   3.2707117287502651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0055247109212093     
 Born           1   2.4092758169319078E-002
 Born           2   3.2707117290788990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0066649087594168     
 Born           1   2.6169312450657886E-002
 Born           2   3.7003467099787239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6868213800269789     
 Born           1   2.4092758169144277E-002
 Born           2   3.2707117281067050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0055247109135834     
 Born           1   2.4092758169101058E-002
 Born           2   3.2707117277973849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6868230498703491     
 Born           1   2.6169312450629506E-002
 Born           2   3.7003467099870757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9988604696841130     
 Born           1   2.4092758169292135E-002
 Born           2   3.2707117280568616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0055247109203975     
 Born           1   2.4092758169135548E-002
 Born           2   3.2707117287530617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9520077140880234     
 Born           1   2.4092758169321535E-002
 Born           2   3.2707117293738582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0066649087568416     
 Born           1   2.6169312450641979E-002
 Born           2   3.7003467110997158E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.93359541445227     
 Born           1   1.8648367740217043E-002
 Born           2   1.8231912665819139E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9502046695991258     
 Born           1   2.6169312450641566E-002
 Born           2   3.7003467098349499E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9988604696861294     
 Born           1   2.4092758169285237E-002
 Born           2   3.2707117290053453E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9520077141108330     
 Born           1   2.4092758169102332E-002
 Born           2   3.2707117287502651E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0055247109212093     
 Born           1   2.4092758169319078E-002
 Born           2   3.2707117290788990E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0066649087594168     
 Born           1   2.6169312450657886E-002
 Born           2   3.7003467099787239E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6868213800269789     
 Born           1   2.4092758169144277E-002
 Born           2   3.2707117281067050E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0055247109135834     
 Born           1   2.4092758169101058E-002
 Born           2   3.2707117277973849E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6868230498703491     
 Born           1   2.6169312450629506E-002
 Born           2   3.7003467099870757E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9988604696841130     
 Born           1   2.4092758169292135E-002
 Born           2   3.2707117280568616E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0055247109203975     
 Born           1   2.4092758169135548E-002
 Born           2   3.2707117287530617E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9520077140880234     
 Born           1   2.4092758169321535E-002
 Born           2   3.2707117293738582E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0066649087568416     
 Born           1   2.6169312450641979E-002
 Born           2   3.7003467110997158E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.404770793716335     
 Born           1   1.8356368524187996E-002
 Born           2   1.8007348825197686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7453416174864742     
 Born           1   2.5768549186048307E-002
 Born           2   3.6567415798147904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9474522130814635     
 Born           1   2.3725598387023365E-002
 Born           2   3.2322465457491933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9020617611065878     
 Born           1   2.3725598386837438E-002
 Born           2   3.2322465459956345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9025593329565806     
 Born           1   2.3725598387055184E-002
 Born           2   3.2322465469222065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9551078148855281     
 Born           1   2.5768549186051440E-002
 Born           2   3.6567415796239078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5933926917233530     
 Born           1   2.3725598386881101E-002
 Born           2   3.2322465455613281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9025593329491288     
 Born           1   2.3725598386821801E-002
 Born           2   3.2322465460961298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5933943913628461     
 Born           1   2.5768549186052005E-002
 Born           2   3.6567415797996170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9474522130795722     
 Born           1   2.3725598387023615E-002
 Born           2   3.2322465462061852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9025593329559092     
 Born           1   2.3725598386875716E-002
 Born           2   3.2322465466707699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9020617610846715     
 Born           1   2.3725598387062081E-002
 Born           2   3.2322465464160250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9551078148831009     
 Born           1   2.5768549186051946E-002
 Born           2   3.6567415801284460E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.14203721588262     
 Born           1   1.8356368524187996E-002
 Born           2   1.8007348825197686E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7453416174864742     
 Born           1   2.5768549186048307E-002
 Born           2   3.6567415798147904E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9474522130814635     
 Born           1   2.3725598387023365E-002
 Born           2   3.2322465457491933E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9020617611065878     
 Born           1   2.3725598386837438E-002
 Born           2   3.2322465459956345E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9025593329565806     
 Born           1   2.3725598387055184E-002
 Born           2   3.2322465469222065E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9551078148855281     
 Born           1   2.5768549186051440E-002
 Born           2   3.6567415796239078E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5933926917233530     
 Born           1   2.3725598386881101E-002
 Born           2   3.2322465455613281E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9025593329491288     
 Born           1   2.3725598386821801E-002
 Born           2   3.2322465460961298E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5933943913628461     
 Born           1   2.5768549186052005E-002
 Born           2   3.6567415797996170E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9474522130795722     
 Born           1   2.3725598387023615E-002
 Born           2   3.2322465462061852E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9025593329559092     
 Born           1   2.3725598386875716E-002
 Born           2   3.2322465466707699E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9020617610846715     
 Born           1   2.3725598387062081E-002
 Born           2   3.2322465464160250E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9551078148831009     
 Born           1   2.5768549186051946E-002
 Born           2   3.6567415801284460E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.487537098138507     
 Born           1   1.8183200547408317E-002
 Born           2   1.7871552525334329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6222304343928435     
 Born           1   2.5530065421256194E-002
 Born           2   3.6302130832746274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9178711936433828     
 Born           1   2.3507030330126123E-002
 Born           2   3.2088407172511645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8733123415373121     
 Born           1   2.3507030329960252E-002
 Born           2   3.2088407157898537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8433096780278877     
 Born           1   2.3507030330173553E-002
 Born           2   3.2088407161905993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9254391949975573     
 Born           1   2.5530065421253727E-002
 Born           2   3.6302130833898280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5395806282038746     
 Born           1   2.3507030330008206E-002
 Born           2   3.2088407160497716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8433096780205251     
 Born           1   2.3507030329956012E-002
 Born           2   3.2088407167138440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5395823417083001     
 Born           1   2.5530065421242424E-002
 Born           2   3.6302130833101466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9178711936415718     
 Born           1   2.3507030330143064E-002
 Born           2   3.2088407159136832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8433096780272717     
 Born           1   2.3507030330001025E-002
 Born           2   3.2088407173314422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8733123415158788     
 Born           1   2.3507030330182102E-002
 Born           2   3.2088407167594381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9254391949951919     
 Born           1   2.5530065421247580E-002
 Born           2   3.6302130839114539E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.61883063395999     
 Born           1   1.8183200547408317E-002
 Born           2   1.7871552525334329E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6222304343928435     
 Born           1   2.5530065421256194E-002
 Born           2   3.6302130832746274E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9178711936433828     
 Born           1   2.3507030330126123E-002
 Born           2   3.2088407172511645E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8733123415373121     
 Born           1   2.3507030329960252E-002
 Born           2   3.2088407157898537E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8433096780278877     
 Born           1   2.3507030330173553E-002
 Born           2   3.2088407161905993E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9254391949975573     
 Born           1   2.5530065421253727E-002
 Born           2   3.6302130833898280E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5395806282038746     
 Born           1   2.3507030330008206E-002
 Born           2   3.2088407160497716E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8433096780205251     
 Born           1   2.3507030329956012E-002
 Born           2   3.2088407167138440E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5395823417083001     
 Born           1   2.5530065421242424E-002
 Born           2   3.6302130833101466E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9178711936415718     
 Born           1   2.3507030330143064E-002
 Born           2   3.2088407159136832E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8433096780272717     
 Born           1   2.3507030330001025E-002
 Born           2   3.2088407173314422E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8733123415158788     
 Born           1   2.3507030330182102E-002
 Born           2   3.2088407167594381E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9254391949951919     
 Born           1   2.5530065421247580E-002
 Born           2   3.6302130839114539E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.290537655050599     
 Born           1   1.7475782334778887E-002
 Born           2   1.7301690498392983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1132252781207512     
 Born           1   2.4550601322122303E-002
 Born           2   3.5179061995096980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8022493054159028     
 Born           1   2.2608893762737461E-002
 Born           2   3.1097286146458739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7608815908626678     
 Born           1   2.2608893762560946E-002
 Born           2   3.1097286155380435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6117114577692773     
 Born           1   2.2608893762776559E-002
 Born           2   3.1097286159707933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8094629232696380     
 Born           1   2.4550601322137117E-002
 Born           2   3.5179061992029385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3289318855632355     
 Born           1   2.2608893762605015E-002
 Born           2   3.1097286152636658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6117114577622762     
 Born           1   2.2608893762549334E-002
 Born           2   3.1097286152624183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3289336327332339     
 Born           1   2.4550601322113480E-002
 Born           2   3.5179061996501252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8022493054143482     
 Born           1   2.2608893762742131E-002
 Born           2   3.1097286155569777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6117114577689158     
 Born           1   2.2608893762604481E-002
 Born           2   3.1097286150360260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7608815908430435     
 Born           1   2.2608893762793243E-002
 Born           2   3.1097286149554732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8094629232675412     
 Born           1   2.4550601322116377E-002
 Born           2   3.5179061994404656E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.29371990447987     
 Born           1   1.7475782334778887E-002
 Born           2   1.7301690498392983E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1132252781207512     
 Born           1   2.4550601322122303E-002
 Born           2   3.5179061995096980E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8022493054159028     
 Born           1   2.2608893762737461E-002
 Born           2   3.1097286146458739E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7608815908626678     
 Born           1   2.2608893762560946E-002
 Born           2   3.1097286155380435E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6117114577692773     
 Born           1   2.2608893762776559E-002
 Born           2   3.1097286159707933E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8094629232696380     
 Born           1   2.4550601322137117E-002
 Born           2   3.5179061992029385E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3289318855632355     
 Born           1   2.2608893762605015E-002
 Born           2   3.1097286152636658E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6117114577622762     
 Born           1   2.2608893762549334E-002
 Born           2   3.1097286152624183E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3289336327332339     
 Born           1   2.4550601322113480E-002
 Born           2   3.5179061996501252E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8022493054143482     
 Born           1   2.2608893762742131E-002
 Born           2   3.1097286155569777E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6117114577689158     
 Born           1   2.2608893762604481E-002
 Born           2   3.1097286150360260E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7608815908430435     
 Born           1   2.2608893762793243E-002
 Born           2   3.1097286149554732E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8094629232675412     
 Born           1   2.4550601322116377E-002
 Born           2   3.5179061994404656E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.81451233152542     
 Born           1   1.4851275390842055E-002
 Born           2   1.5065903813243615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2597619238930600     
 Born           1   2.0867213552182021E-002
 Born           2   3.0684081626992817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4160030491353532     
 Born           1   1.9227560859825833E-002
 Born           2   2.7128448254029356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3847687685894412     
 Born           1   1.9227560859686976E-002
 Born           2   2.7128448246508716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8379231916163379     
 Born           1   1.9227560859888415E-002
 Born           2   2.7128448247026819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4219211282207913     
 Born           1   2.0867213552189665E-002
 Born           2   3.0684081630638948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6223404386110567     
 Born           1   1.9227560859738084E-002
 Born           2   2.7128448249201010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8379231916106491     
 Born           1   1.9227560859674496E-002
 Born           2   2.7128448246172861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6223421098075392     
 Born           1   2.0867213552175138E-002
 Born           2   3.0684081622735717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4160030491344255     
 Born           1   1.9227560859856118E-002
 Born           2   2.7128448247119258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8379231916164738     
 Born           1   1.9227560859744672E-002
 Born           2   2.7128448247431376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3847687685750152     
 Born           1   1.9227560859904427E-002
 Born           2   2.7128448242582217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4219211282194057     
 Born           1   2.0867213552180297E-002
 Born           2   3.0684081625787333E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.39220802704301     
 Born           1   1.4851275390842055E-002
 Born           2   1.5065903813243615E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2597619238930600     
 Born           1   2.0867213552182021E-002
 Born           2   3.0684081626992817E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4160030491353532     
 Born           1   1.9227560859825833E-002
 Born           2   2.7128448254029356E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3847687685894412     
 Born           1   1.9227560859686976E-002
 Born           2   2.7128448246508716E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8379231916163379     
 Born           1   1.9227560859888415E-002
 Born           2   2.7128448247026819E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4219211282207913     
 Born           1   2.0867213552189665E-002
 Born           2   3.0684081630638948E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6223404386110567     
 Born           1   1.9227560859738084E-002
 Born           2   2.7128448249201010E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8379231916106491     
 Born           1   1.9227560859674496E-002
 Born           2   2.7128448246172861E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6223421098075392     
 Born           1   2.0867213552175138E-002
 Born           2   3.0684081622735717E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4160030491344255     
 Born           1   1.9227560859856118E-002
 Born           2   2.7128448247119258E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8379231916164738     
 Born           1   1.9227560859744672E-002
 Born           2   2.7128448247431376E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3847687685750152     
 Born           1   1.9227560859904427E-002
 Born           2   2.7128448242582217E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4219211282194057     
 Born           1   2.0867213552180297E-002
 Born           2   3.0684081625787333E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.097796624216571     
 Born           1   1.2263735099806472E-002
 Born           2   1.2760748740754037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6395863021150578     
 Born           1   1.7191912030902541E-002
 Born           2   2.5973232026349143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0743114811819556     
 Born           1   1.5850489234529815E-002
 Born           2   2.2967477875911868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0514727773680148     
 Born           1   1.5850489234405112E-002
 Born           2   2.2967477880482004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1532583323383849     
 Born           1   1.5850489234582293E-002
 Born           2   2.2967477873770603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0789480962209583     
 Born           1   1.7191912030910510E-002
 Born           2   2.5973232024836783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0251402482892962     
 Born           1   1.5850489234442551E-002
 Born           2   2.2967477881204571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1532583323339680     
 Born           1   1.5850489234392105E-002
 Born           2   2.2967477877611237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0251402358400914     
 Born           1   1.7191912030903939E-002
 Born           2   2.5973232023117824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0743114811813490     
 Born           1   1.5850489234541069E-002
 Born           2   2.2967477872575341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1532583323386691     
 Born           1   1.5850489234458968E-002
 Born           2   2.2967477874513010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0514727773574069     
 Born           1   1.5850489234594919E-002
 Born           2   2.2967477872386287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0789480962200013     
 Born           1   1.7191912030907575E-002
 Born           2   2.5973232023354543E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.61141513567145     
 Born           1   1.2263735099806472E-002
 Born           2   1.2760748740754037E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6395863021150578     
 Born           1   1.7191912030902541E-002
 Born           2   2.5973232026349143E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0743114811819556     
 Born           1   1.5850489234529815E-002
 Born           2   2.2967477875911868E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0514727773680148     
 Born           1   1.5850489234405112E-002
 Born           2   2.2967477880482004E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1532583323383849     
 Born           1   1.5850489234582293E-002
 Born           2   2.2967477873770603E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0789480962209583     
 Born           1   1.7191912030910510E-002
 Born           2   2.5973232024836783E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0251402482892962     
 Born           1   1.5850489234442551E-002
 Born           2   2.2967477881204571E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1532583323339680     
 Born           1   1.5850489234392105E-002
 Born           2   2.2967477877611237E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0251402358400914     
 Born           1   1.7191912030903939E-002
 Born           2   2.5973232023117824E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0743114811813490     
 Born           1   1.5850489234541069E-002
 Born           2   2.2967477872575341E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1532583323386691     
 Born           1   1.5850489234458968E-002
 Born           2   2.2967477874513010E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0514727773574069     
 Born           1   1.5850489234594919E-002
 Born           2   2.2967477872386287E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0789480962200013     
 Born           1   1.7191912030907575E-002
 Born           2   2.5973232023354543E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.682463729026392     
 Born           1   1.2164418357208880E-002
 Born           2   1.2759663072552202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8022298224080497     
 Born           1   1.7048058257478248E-002
 Born           2   2.5980545007857301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0155239865302423     
 Born           1   1.5721172153463657E-002
 Born           2   2.2975232280780842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99449466187417712     
 Born           1   1.5721172153339263E-002
 Born           2   2.2975232276741850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0356169714433361     
 Born           1   1.5721172153517315E-002
 Born           2   2.2975232283135305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0200942791510323     
 Born           1   1.7048058257488216E-002
 Born           2   2.5980545004017338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9747283937467679     
 Born           1   1.5721172153386240E-002
 Born           2   2.2975232282017330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0356169714390417     
 Born           1   1.5721172153328425E-002
 Born           2   2.2975232286331635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9747283815418575     
 Born           1   1.7048058257468600E-002
 Born           2   2.5980545003207283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0155239865297359     
 Born           1   1.5721172153478437E-002
 Born           2   2.2975232278814167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0356169714437735     
 Born           1   1.5721172153396926E-002
 Born           2   2.2975232280154972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99449466186432933     
 Born           1   1.5721172153536085E-002
 Born           2   2.2975232281824440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0200942791501812     
 Born           1   1.7048058257482939E-002
 Born           2   2.5980545001375283E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.01395290054404     
 Born           1   1.2164418357208880E-002
 Born           2   1.2759663072552202E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8022298224080497     
 Born           1   1.7048058257478248E-002
 Born           2   2.5980545007857301E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0155239865302423     
 Born           1   1.5721172153463657E-002
 Born           2   2.2975232280780842E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.99449466187417712     
 Born           1   1.5721172153339263E-002
 Born           2   2.2975232276741850E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0356169714433361     
 Born           1   1.5721172153517315E-002
 Born           2   2.2975232283135305E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0200942791510323     
 Born           1   1.7048058257488216E-002
 Born           2   2.5980545004017338E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9747283937467679     
 Born           1   1.5721172153386240E-002
 Born           2   2.2975232282017330E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0356169714390417     
 Born           1   1.5721172153328425E-002
 Born           2   2.2975232286331635E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9747283815418575     
 Born           1   1.7048058257468600E-002
 Born           2   2.5980545003207283E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0155239865297359     
 Born           1   1.5721172153478437E-002
 Born           2   2.2975232278814167E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0356169714437735     
 Born           1   1.5721172153396926E-002
 Born           2   2.2975232280154972E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.99449466186432933     
 Born           1   1.5721172153536085E-002
 Born           2   2.2975232281824440E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0200942791501812     
 Born           1   1.7048058257482939E-002
 Born           2   2.5980545001375283E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.379901001013963     
 Born           1   1.3110519956161202E-002
 Born           2   1.3804878055388586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8827969441083177     
 Born           1   1.8399826505531666E-002
 Born           2   2.8159625592506383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0353348708862053     
 Born           1   1.6969866780090801E-002
 Born           2   2.4902971873743893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0147738266031576     
 Born           1   1.6969866779963622E-002
 Born           2   2.4902971874259238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0756948230864491     
 Born           1   1.6969866780159878E-002
 Born           2   2.4902971873899964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0403611593884841     
 Born           1   1.8399826505534674E-002
 Born           2   2.8159625591813537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9479944877681912     
 Born           1   1.6969866780015410E-002
 Born           2   2.4902971874727990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0756948230818280     
 Born           1   1.6969866779946940E-002
 Born           2   2.4902971871083478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9479944757123591     
 Born           1   1.8399826505518403E-002
 Born           2   2.8159625595282178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0353348708858225     
 Born           1   1.6969866780108311E-002
 Born           2   2.4902971876150859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0756948230872374     
 Born           1   1.6969866780026072E-002
 Born           2   2.4902971876802634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0147738265934689     
 Born           1   1.6969866780172510E-002
 Born           2   2.4902971873457589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0403611593877218     
 Born           1   1.8399826505526507E-002
 Born           2   2.8159625597542746E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.91944079213062     
 Born           1   1.3110519956161202E-002
 Born           2   1.3804878055388586E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8827969441083177     
 Born           1   1.8399826505531666E-002
 Born           2   2.8159625592506383E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0353348708862053     
 Born           1   1.6969866780090801E-002
 Born           2   2.4902971873743893E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0147738266031576     
 Born           1   1.6969866779963622E-002
 Born           2   2.4902971874259238E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0756948230864491     
 Born           1   1.6969866780159878E-002
 Born           2   2.4902971873899964E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0403611593884841     
 Born           1   1.8399826505534674E-002
 Born           2   2.8159625591813537E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9479944877681912     
 Born           1   1.6969866780015410E-002
 Born           2   2.4902971874727990E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0756948230818280     
 Born           1   1.6969866779946940E-002
 Born           2   2.4902971871083478E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9479944757123591     
 Born           1   1.8399826505518403E-002
 Born           2   2.8159625595282178E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0353348708858225     
 Born           1   1.6969866780108311E-002
 Born           2   2.4902971876150859E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0756948230872374     
 Born           1   1.6969866780026072E-002
 Born           2   2.4902971876802634E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0147738265934689     
 Born           1   1.6969866780172510E-002
 Born           2   2.4902971873457589E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0403611593877218     
 Born           1   1.8399826505526507E-002
 Born           2   2.8159625597542746E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.872619498048884     
 Born           1   1.4119847348446663E-002
 Born           2   1.4916554566809305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1543154912298821     
 Born           1   1.9853988849672623E-002
 Born           2   3.0495006617229885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0583074489863420     
 Born           1   1.8312986100008814E-002
 Born           2   2.6968966862373296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0382388544458592     
 Born           1   1.8312986099859256E-002
 Born           2   2.6968966857760568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1221492849414618     
 Born           1   1.8312986100082269E-002
 Born           2   2.6968966850498588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0638428764395300     
 Born           1   1.9853988849672752E-002
 Born           2   3.0495006622058393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9861189622912072     
 Born           1   1.8312986099927493E-002
 Born           2   2.6968966862976936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1221492849364636     
 Born           1   1.8312986099849198E-002
 Born           2   2.6968966858824021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9861211192010719     
 Born           1   1.9853988849661518E-002
 Born           2   3.0495006624160220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0583074489861071     
 Born           1   1.8312986100023115E-002
 Born           2   2.6968966857065357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1221492849426253     
 Born           1   1.8312986099933294E-002
 Born           2   2.6968966857575450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0382388544363850     
 Born           1   1.8312986100097201E-002
 Born           2   2.6968966859417483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0638428764388896     
 Born           1   1.9853988849668533E-002
 Born           2   3.0495006619964097E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.79788983563975     
 Born           1   1.4119847348446663E-002
 Born           2   1.4916554566809305E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1543154912298821     
 Born           1   1.9853988849672623E-002
 Born           2   3.0495006617229885E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0583074489863420     
 Born           1   1.8312986100008814E-002
 Born           2   2.6968966862373296E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0382388544458592     
 Born           1   1.8312986099859256E-002
 Born           2   2.6968966857760568E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1221492849414618     
 Born           1   1.8312986100082269E-002
 Born           2   2.6968966850498588E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0638428764395300     
 Born           1   1.9853988849672752E-002
 Born           2   3.0495006622058393E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9861189622912072     
 Born           1   1.8312986099927493E-002
 Born           2   2.6968966862976936E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1221492849364636     
 Born           1   1.8312986099849198E-002
 Born           2   2.6968966858824021E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9861211192010719     
 Born           1   1.9853988849661518E-002
 Born           2   3.0495006624160220E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0583074489861071     
 Born           1   1.8312986100023115E-002
 Born           2   2.6968966857065357E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1221492849426253     
 Born           1   1.8312986099933294E-002
 Born           2   2.6968966857575450E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0382388544363850     
 Born           1   1.8312986100097201E-002
 Born           2   2.6968966859417483E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0638428764388896     
 Born           1   1.9853988849668533E-002
 Born           2   3.0495006619964097E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.137086293122614     
 Born           1   1.5144095039530301E-002
 Born           2   1.6041983451285022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5891132690775631     
 Born           1   2.1343524004973368E-002
 Born           2   3.2879949273972357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0835470091004076     
 Born           1   1.9688638892989628E-002
 Born           2   2.9078802403816611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0639663381553932     
 Born           1   1.9688638892835397E-002
 Born           2   2.9078802400605217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1731669498059900     
 Born           1   1.9688638893077412E-002
 Born           2   2.9078802408983539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0896207329243179     
 Born           1   2.1343524004976994E-002
 Born           2   3.2879949265864117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0425254609230925     
 Born           1   1.9688638892915049E-002
 Born           2   2.9078802400189934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1731669498006032     
 Born           1   1.9688638892817679E-002
 Born           2   2.9078802398700288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0425279989777456     
 Born           1   2.1343524004962380E-002
 Born           2   3.2879949273147706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0835470091003545     
 Born           1   1.9688638893015243E-002
 Born           2   2.9078802400572047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1731669498076083     
 Born           1   1.9688638892926370E-002
 Born           2   2.9078802400028151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0639663381461901     
 Born           1   1.9688638893109050E-002
 Born           2   2.9078802386664027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0896207329238097     
 Born           1   2.1343524004964701E-002
 Born           2   3.2879949272557853E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.02454581547255     
 Born           1   1.5144095039530301E-002
 Born           2   1.6041983451285022E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5891132690775631     
 Born           1   2.1343524004973368E-002
 Born           2   3.2879949273972357E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0835470091004076     
 Born           1   1.9688638892989628E-002
 Born           2   2.9078802403816611E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0639663381553932     
 Born           1   1.9688638892835397E-002
 Born           2   2.9078802400605217E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1731669498059900     
 Born           1   1.9688638893077412E-002
 Born           2   2.9078802408983539E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0896207329243179     
 Born           1   2.1343524004976994E-002
 Born           2   3.2879949265864117E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0425254609230925     
 Born           1   1.9688638892915049E-002
 Born           2   2.9078802400189934E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1731669498006032     
 Born           1   1.9688638892817679E-002
 Born           2   2.9078802398700288E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0425279989777456     
 Born           1   2.1343524004962380E-002
 Born           2   3.2879949273147706E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0835470091003545     
 Born           1   1.9688638893015243E-002
 Born           2   2.9078802400572047E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1731669498076083     
 Born           1   1.9688638892926370E-002
 Born           2   2.9078802400028151E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0639663381461901     
 Born           1   1.9688638893109050E-002
 Born           2   2.9078802386664027E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0896207329238097     
 Born           1   2.1343524004964701E-002
 Born           2   3.2879949272557853E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.840112109200888     
 Born           1   1.6098482327734490E-002
 Born           2   1.7088824226817951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.067726027127337     
 Born           1   2.2745508443023390E-002
 Born           2   3.5119459864262535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1088711019252888     
 Born           1   2.0983329977718380E-002
 Born           2   3.1059988654086178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0897283676970495     
 Born           1   2.0983329977553745E-002
 Born           2   3.1059988652763384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2243346682086864     
 Born           1   2.0983329977852624E-002
 Born           2   3.1059988645399103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1154640567985825     
 Born           1   2.2745508443025697E-002
 Born           2   3.5119459866128142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0986219361731533     
 Born           1   2.0983329977667286E-002
 Born           2   3.1059988645636842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2243346682029199     
 Born           1   2.0983329977552319E-002
 Born           2   3.1059988644352964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0986248490517689     
 Born           1   2.2745508443016097E-002
 Born           2   3.5119459857437245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1088711019254014     
 Born           1   2.0983329977750941E-002
 Born           2   3.1059988649534826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2243346682107128     
 Born           1   2.0983329977669083E-002
 Born           2   3.1059988645687183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0897283676881699     
 Born           1   2.0983329977865329E-002
 Born           2   3.1059988649583568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1154640567982066     
 Born           1   2.2745508443022533E-002
 Born           2   3.5119459862220400E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.75190968759699     
 Born           1   1.6098482327734490E-002
 Born           2   1.7088824226817951E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.067726027127337     
 Born           1   2.2745508443023390E-002
 Born           2   3.5119459864262535E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1088711019252888     
 Born           1   2.0983329977718380E-002
 Born           2   3.1059988654086178E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0897283676970495     
 Born           1   2.0983329977553745E-002
 Born           2   3.1059988652763384E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2243346682086864     
 Born           1   2.0983329977852624E-002
 Born           2   3.1059988645399103E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1154640567985825     
 Born           1   2.2745508443025697E-002
 Born           2   3.5119459866128142E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0986219361731533     
 Born           1   2.0983329977667286E-002
 Born           2   3.1059988645636842E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2243346682029199     
 Born           1   2.0983329977552319E-002
 Born           2   3.1059988644352964E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0986248490517689     
 Born           1   2.2745508443016097E-002
 Born           2   3.5119459857437245E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1088711019254014     
 Born           1   2.0983329977750941E-002
 Born           2   3.1059988649534826E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2243346682107128     
 Born           1   2.0983329977669083E-002
 Born           2   3.1059988645687183E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0897283676881699     
 Born           1   2.0983329977865329E-002
 Born           2   3.1059988649583568E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1154640567982066     
 Born           1   2.2745508443022533E-002
 Born           2   3.5119459862220400E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.233190848730189     
 Born           1   1.6862019000345493E-002
 Born           2   1.7925334152546953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.377562851419347     
 Born           1   2.3878666793833964E-002
 Born           2   3.6926426760626456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1305717476024295     
 Born           1   2.2029701278102751E-002
 Born           2   3.2658536239035785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1117591115357324     
 Born           1   2.2029701277932062E-002
 Born           2   3.2658536231017195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2681626216909856     
 Born           1   2.2029701278232929E-002
 Born           2   3.2658536230720957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1375910775750218     
 Born           1   2.3878666793855256E-002
 Born           2   3.6926426763458419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1462580182299109     
 Born           1   2.2029701278045651E-002
 Born           2   3.2658536232956969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2681626216849029     
 Born           1   2.2029701277913302E-002
 Born           2   3.2658536233105152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1462612467596931     
 Born           1   2.3878666793832482E-002
 Born           2   3.6926426763931314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1305717476027093     
 Born           1   2.2029701278131513E-002
 Born           2   3.2658536238618503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2681626216933801     
 Born           1   2.2029701278058547E-002
 Born           2   3.2658536234895888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1117591115271681     
 Born           1   2.2029701278260112E-002
 Born           2   3.2658536235755362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1375910775747826     
 Born           1   2.3878666793846214E-002
 Born           2   3.6926426763078508E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.83513475997728     
 Born           1   1.6862019000345493E-002
 Born           2   1.7925334152546953E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.377562851419347     
 Born           1   2.3878666793833964E-002
 Born           2   3.6926426760626456E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1305717476024295     
 Born           1   2.2029701278102751E-002
 Born           2   3.2658536239035785E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1117591115357324     
 Born           1   2.2029701277932062E-002
 Born           2   3.2658536231017195E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2681626216909856     
 Born           1   2.2029701278232929E-002
 Born           2   3.2658536230720957E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1375910775750218     
 Born           1   2.3878666793855256E-002
 Born           2   3.6926426763458419E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1462580182299109     
 Born           1   2.2029701278045651E-002
 Born           2   3.2658536232956969E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2681626216849029     
 Born           1   2.2029701277913302E-002
 Born           2   3.2658536233105152E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1462612467596931     
 Born           1   2.3878666793832482E-002
 Born           2   3.6926426763931314E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1305717476027093     
 Born           1   2.2029701278131513E-002
 Born           2   3.2658536238618503E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2681626216933801     
 Born           1   2.2029701278058547E-002
 Born           2   3.2658536234895888E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1117591115271681     
 Born           1   2.2029701278260112E-002
 Born           2   3.2658536235755362E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1375910775747826     
 Born           1   2.3878666793846214E-002
 Born           2   3.6926426763078508E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.175054469476720     
 Born           1   1.7301294656172288E-002
 Born           2   1.8406209091919966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.245022828922293     
 Born           1   2.4537807837565491E-002
 Born           2   3.7976066318122371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1440525810347977     
 Born           1   2.2638323322909455E-002
 Born           2   3.3587117513786214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1254070712777342     
 Born           1   2.2638323322730049E-002
 Born           2   3.3587117508613187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2953735008460368     
 Born           1   2.2638323323046560E-002
 Born           2   3.3587117507709125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1513209442045764     
 Born           1   2.4537807837590707E-002
 Born           2   3.7976066315153107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1754920961531110     
 Born           1   2.2638323322855137E-002
 Born           2   3.3587117506221159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2953735008397604     
 Born           1   2.2638323322700916E-002
 Born           2   3.3587117520629007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1754955170636165     
 Born           1   2.4537807837567718E-002
 Born           2   3.7976066322082155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1440525810351934     
 Born           1   2.2638323322936291E-002
 Born           2   3.3587117516513626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2953735008486755     
 Born           1   2.2638323322871006E-002
 Born           2   3.3587117511948328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1254070712693935     
 Born           1   2.2638323323067280E-002
 Born           2   3.3587117518185472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1513209442044177     
 Born           1   2.4537807837567222E-002
 Born           2   3.7976066326421864E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.38338216250128     
 Born           1   1.7301294656172288E-002
 Born           2   1.8406209091919966E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.245022828922293     
 Born           1   2.4537807837565491E-002
 Born           2   3.7976066318122371E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1440525810347977     
 Born           1   2.2638323322909455E-002
 Born           2   3.3587117513786214E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1254070712777342     
 Born           1   2.2638323322730049E-002
 Born           2   3.3587117508613187E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2953735008460368     
 Born           1   2.2638323323046560E-002
 Born           2   3.3587117507709125E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1513209442045764     
 Born           1   2.4537807837590707E-002
 Born           2   3.7976066315153107E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1754920961531110     
 Born           1   2.2638323322855137E-002
 Born           2   3.3587117506221159E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2953735008397604     
 Born           1   2.2638323322700916E-002
 Born           2   3.3587117520629007E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1754955170636165     
 Born           1   2.4537807837567718E-002
 Born           2   3.7976066322082155E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1440525810351934     
 Born           1   2.2638323322936291E-002
 Born           2   3.3587117516513626E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2953735008486755     
 Born           1   2.2638323322871006E-002
 Born           2   3.3587117511948328E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1254070712693935     
 Born           1   2.2638323323067280E-002
 Born           2   3.3587117518185472E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1513209442044177     
 Born           1   2.4537807837567222E-002
 Born           2   3.7976066326421864E-005
 end RHOVAL
10.11.2023 12:18:46:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:46:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71155633
          p =  0.74932544
          d =  9.54692508
          ns   9.54692508
          -------------------
          TOT 11.00490343
   ==========================
      2   s =  0.70896141
          p =  0.70720637
          d =  9.53971508
          ns   9.53971508
          -------------------
          TOT 10.95259456
   ==========================
      3   s =  0.70896186
          p =  0.70720689
          d =  9.53971916
          ns   9.53971916
          -------------------
          TOT 10.95259961
   ==========================
      4   s =  0.70896186
          p =  0.70720689
          d =  9.53971916
          ns   9.53971916
          -------------------
          TOT 10.95259961
   ==========================
      5   s =  0.70896186
          p =  0.70720689
          d =  9.53971916
          ns   9.53971916
          -------------------
          TOT 10.95259961
   ==========================
      6   s =  0.70896141
          p =  0.70720637
          d =  9.53971508
          ns   9.53971508
          -------------------
          TOT 10.95259456
   ==========================
      7   s =  0.70896186
          p =  0.70720689
          d =  9.53971916
          ns   9.53971916
          -------------------
          TOT 10.95259961
   ==========================
      8   s =  0.70896186
          p =  0.70720689
          d =  9.53971916
          ns   9.53971916
          -------------------
          TOT 10.95259961
   ==========================
      9   s =  0.70896141
          p =  0.70720637
          d =  9.53971508
          ns   9.53971508
          -------------------
          TOT 10.95259456
   ==========================
     10   s =  0.70896186
          p =  0.70720689
          d =  9.53971916
          ns   9.53971916
          -------------------
          TOT 10.95259961
   ==========================
     11   s =  0.70896186
          p =  0.70720689
          d =  9.53971916
          ns   9.53971916
          -------------------
          TOT 10.95259961
   ==========================
     12   s =  0.70896186
          p =  0.70720689
          d =  9.53971916
          ns   9.53971916
          -------------------
          TOT 10.95259961
   ==========================
     13   s =  0.70896141
          p =  0.70720637
          d =  9.53971508
          ns   9.53971508
          -------------------
          TOT 10.95259456

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

10.11.2023 12:18:46:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:46:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:18:46:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:46:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004903
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =     0.004903

  Atom    2 charge in wigner seitz cell =   28.952595
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047405

  Atom    3 charge in wigner seitz cell =   28.952600
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047400

  Atom    4 charge in wigner seitz cell =   28.952600
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047400

  Atom    5 charge in wigner seitz cell =   28.952600
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047400

  Atom    6 charge in wigner seitz cell =   28.952595
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047405

  Atom    7 charge in wigner seitz cell =   28.952600
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047400

  Atom    8 charge in wigner seitz cell =   28.952600
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047400

  Atom    9 charge in wigner seitz cell =   28.952595
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047405

  Atom   10 charge in wigner seitz cell =   28.952600
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047400

  Atom   11 charge in wigner seitz cell =   28.952600
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047400

  Atom   12 charge in wigner seitz cell =   28.952600
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047400

  Atom   13 charge in wigner seitz cell =   28.952595
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047405

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:18:46:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:46:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:46:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:46:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:18:46:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:46:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:46:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:46:  >>>>>>>>>>>>>>>>>>>>> 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 12:18:47:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:47:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:47:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:47:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:47:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:47:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.5120D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.9213D-06
      rms-error for atom  2 :v+ + v- =  1.8207D-05
      rms-error non spherical contribution for atom   2 :v+ + v- =  8.1311D-06
      rms-error for atom  3 :v+ + v- =  1.9456D-05
      rms-error non spherical contribution for atom   3 :v+ + v- =  7.9950D-06
      rms-error for atom  4 :v+ + v- =  1.9456D-05
      rms-error non spherical contribution for atom   4 :v+ + v- =  7.9950D-06
      rms-error for atom  5 :v+ + v- =  1.9456D-05
      rms-error non spherical contribution for atom   5 :v+ + v- =  7.9950D-06
      rms-error for atom  6 :v+ + v- =  1.8207D-05
      rms-error non spherical contribution for atom   6 :v+ + v- =  8.1311D-06
      rms-error for atom  7 :v+ + v- =  1.9456D-05
      rms-error non spherical contribution for atom   7 :v+ + v- =  7.9950D-06
      rms-error for atom  8 :v+ + v- =  1.9456D-05
      rms-error non spherical contribution for atom   8 :v+ + v- =  7.9950D-06
      rms-error for atom  9 :v+ + v- =  1.8207D-05
      rms-error non spherical contribution for atom   9 :v+ + v- =  8.1311D-06
      rms-error for atom 10 :v+ + v- =  1.9456D-05
      rms-error non spherical contribution for atom  10 :v+ + v- =  7.9950D-06
      rms-error for atom 11 :v+ + v- =  1.9456D-05
      rms-error non spherical contribution for atom  11 :v+ + v- =  7.9950D-06
      rms-error for atom 12 :v+ + v- =  1.9456D-05
      rms-error non spherical contribution for atom  12 :v+ + v- =  7.9950D-06
      rms-error for atom 13 :v+ + v- =  1.8207D-05
      rms-error non spherical contribution for atom  13 :v+ + v- =  8.1311D-06
      ITERATION   9 average rms-error : v+ + v- =  2.1080D-05
10.11.2023 12:18:47:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:47:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):   9
      amj , ---> j=2,  8
           8.60D-03  2.65D-01 -3.41D-02  4.57D-02 -2.19D-01 -7.45D-02  2.34D+01
10.11.2023 12:18:47:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:47:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   9.3314406157365477E-013
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.8467896872000952E-012
 cutting pot. ispin           1 iatom           1 ilm           4 rms   6.4380568458775739E-014
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.7389995239349279E-013
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.1974382502096516E-014
 cutting pot. ispin           1 iatom           1 ilm           8 rms   9.0469284264241653E-014
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.1462047963374936E-013
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.0821635039496370E-013
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.9266903193192971E-015
 cutting pot. ispin           1 iatom           1 ilm          12 rms   7.4415656950315249E-014
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.1414065411024762E-013
 cutting pot. ispin           1 iatom           1 ilm          14 rms   3.6107740456434756E-014
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.0919050480801093E-014
 cutting pot. ispin           1 iatom           1 ilm          16 rms   2.3976250448426349E-014
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.2454619023302695E-015
 cutting pot. ispin           1 iatom           1 ilm          18 rms   6.1982067889861244E-015
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.9870927865626265E-014
 cutting pot. ispin           1 iatom           1 ilm          20 rms   8.4332468073641752E-015
 cutting pot. ispin           1 iatom           1 ilm          22 rms   3.7649648644268478E-015
 cutting pot. ispin           1 iatom           1 ilm          23 rms   3.8238983656001276E-014
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.0252541437702580E-014
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.2664864034086549E-012
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.5688865252872850E-013
 cutting pot. ispin           1 iatom           2 ilm           8 rms   2.1878594684165931E-013
 cutting pot. ispin           1 iatom           2 ilm           9 rms   8.8636752978998982E-015
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.0810116207187324E-014
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.4709715502534734E-013
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.3011546762428354E-014
 cutting pot. ispin           1 iatom           2 ilm          17 rms   3.3112848639980768E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   2.6286067673003115E-014
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.0850810772004636E-014
 cutting pot. ispin           1 iatom           2 ilm          22 rms   9.0288776219168300E-015
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.6576552028584523E-014
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.2385351098295525E-014
 cutting pot. ispin           1 iatom           3 ilm           2 rms   3.2526924633693719E-013
 cutting pot. ispin           1 iatom           3 ilm           5 rms   9.9907242762794863E-014
 cutting pot. ispin           1 iatom           3 ilm           6 rms   9.0946429424397258E-014
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.9177320637091916E-014
 cutting pot. ispin           1 iatom           3 ilm          11 rms   5.5602414608642369E-015
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.0082041391414404E-014
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.6795501863317175E-015
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.1100576379448474E-014
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.0624625545787110E-014
 cutting pot. ispin           1 iatom           3 ilm          20 rms   4.4911884171035227E-015
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.1468356619676349E-013
 cutting pot. ispin           1 iatom           4 ilm           5 rms   5.2038695360081120E-014
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.0546173422308454E-013
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.5203772606463270E-015
 cutting pot. ispin           1 iatom           4 ilm          14 rms   4.4759732123302823E-014
 cutting pot. ispin           1 iatom           4 ilm          16 rms   2.6790950088223034E-014
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.1264880263733828E-015
 cutting pot. ispin           1 iatom           4 ilm          19 rms   9.6197950533087287E-015
 cutting pot. ispin           1 iatom           4 ilm          22 rms   4.2869768849821203E-015
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.3626139869925776E-014
 cutting pot. ispin           1 iatom           5 ilm           2 rms   4.5667332939318270E-013
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.2940317484143522E-013
 cutting pot. ispin           1 iatom           5 ilm           6 rms   3.7769877036854070E-014
 cutting pot. ispin           1 iatom           5 ilm          10 rms   4.6363105017415544E-014
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.4290950174708829E-015
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.2438036640621148E-014
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.8543132200034818E-015
 cutting pot. ispin           1 iatom           5 ilm          18 rms   7.4295592998784272E-015
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.5640139245714815E-014
 cutting pot. ispin           1 iatom           5 ilm          20 rms   6.3772353654489355E-015
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.0864921219143683E-012
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.7168269779102695E-013
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.5123639222294710E-013
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.8888294739041464E-013
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.2472377099969730E-014
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.2494110285543954E-013
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.9363384998834786E-014
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.5188059384717180E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   2.7496534422797770E-014
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.1811764311860243E-014
 cutting pot. ispin           1 iatom           6 ilm          22 rms   6.7997221739851774E-015
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.9902614940167392E-014
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.6241365242800168E-014
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.7065781453804725E-013
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.0269939254566547E-014
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.1098234887623052E-013
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.0935984725340404E-015
 cutting pot. ispin           1 iatom           7 ilm          14 rms   2.6446229369197242E-014
 cutting pot. ispin           1 iatom           7 ilm          16 rms   3.1646240771201955E-014
 cutting pot. ispin           1 iatom           7 ilm          17 rms   9.9123973328488934E-016
 cutting pot. ispin           1 iatom           7 ilm          19 rms   4.4418004328210562E-015
 cutting pot. ispin           1 iatom           7 ilm          22 rms   4.7156224905025733E-015
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.0861729034708884E-014
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.0715912558486912E-014
 cutting pot. ispin           1 iatom           8 ilm           5 rms   7.4859022203710400E-015
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.0987715405542157E-014
 cutting pot. ispin           1 iatom           8 ilm          11 rms   3.8801314936865331E-015
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.7509621296117332E-014
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.0567437590098462E-014
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.2853174695701947E-015
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.0474158167523968E-014
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.8994738194922822E-015
 cutting pot. ispin           1 iatom           8 ilm          24 rms   5.0309862926941122E-015
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.1826177120582950E-012
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.8429992240271724E-013
 cutting pot. ispin           1 iatom           9 ilm           8 rms   2.4464411295030387E-013
 cutting pot. ispin           1 iatom           9 ilm           9 rms   9.6878355210684098E-014
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.3097977384990988E-014
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.3483842991352853E-013
 cutting pot. ispin           1 iatom           9 ilm          15 rms   3.9591840010699190E-014
 cutting pot. ispin           1 iatom           9 ilm          17 rms   3.1718283435685717E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.1064866145841107E-014
 cutting pot. ispin           1 iatom           9 ilm          20 rms   8.4837769842760952E-015
 cutting pot. ispin           1 iatom           9 ilm          22 rms   9.0143761214816073E-015
 cutting pot. ispin           1 iatom           9 ilm          23 rms   4.4858545210924702E-014
 cutting pot. ispin           1 iatom           9 ilm          24 rms   2.3986080506659522E-014
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.7355566908899369E-013
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.0335290048063903E-013
 cutting pot. ispin           1 iatom          10 ilm           6 rms   6.6466940230791205E-014
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.9650479268660367E-014
 cutting pot. ispin           1 iatom          10 ilm          11 rms   9.5827198044843284E-015
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.1504073994602806E-014
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.5457443752490272E-015
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.3647786226014861E-014
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.1069583465965232E-014
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.1946289896761838E-015
 cutting pot. ispin           1 iatom          11 ilm           4 rms   8.6483932015790749E-014
 cutting pot. ispin           1 iatom          11 ilm           5 rms   8.1384234487817761E-014
 cutting pot. ispin           1 iatom          11 ilm           8 rms   6.1414151314339820E-014
 cutting pot. ispin           1 iatom          11 ilm          11 rms   3.5165340437855167E-015
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.1532529007820331E-014
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.0921947224635446E-014
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.1226811818804290E-015
 cutting pot. ispin           1 iatom          11 ilm          19 rms   9.8519267834089178E-015
 cutting pot. ispin           1 iatom          11 ilm          22 rms   2.3383496572273684E-015
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.0092117077171650E-014
 cutting pot. ispin           1 iatom          12 ilm           2 rms   4.6246209479630151E-013
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.0582054607033409E-013
 cutting pot. ispin           1 iatom          12 ilm           6 rms   3.1748323613820164E-014
 cutting pot. ispin           1 iatom          12 ilm          10 rms   5.7870439487523789E-014
 cutting pot. ispin           1 iatom          12 ilm          11 rms   8.5124817760226922E-015
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.4301516277725144E-014
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.6029351498789766E-015
 cutting pot. ispin           1 iatom          12 ilm          18 rms   4.3553543476725811E-015
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.5253823882972195E-014
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.3059269312809360E-015
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.0433406760410685E-012
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.0860501376642935E-013
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.9659112264105262E-013
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.3032353006415643E-013
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.6829633708946155E-014
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.1876730883184185E-013
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.8414999340005910E-015
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.2836969645579201E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.0739037844401328E-014
 cutting pot. ispin           1 iatom          13 ilm          20 rms   8.6929494938031926E-015
 cutting pot. ispin           1 iatom          13 ilm          22 rms   9.8696901308326605E-015
 cutting pot. ispin           1 iatom          13 ilm          23 rms   4.4987471153684393E-014
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.9984005322037399E-014
10.11.2023 12:18:47:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:47:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:47:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:47:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.33861405 p =  -428.61224530

       valence  contribution :  s =    -0.29101879 p =    -0.20835629
                                d =    -1.84853234
                                ns      0.00087669
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.29789007
                                   band energy per atom :   -2.3470307313

     coulomb  contribution :   0   1423.36675615  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00000876
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36674739

     ex.-cor. contribution :   0   -130.08371352  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146204
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08225149

     eff. pot. contribution     :  -2704.44992559
     total double counting contribution                 :  -1411.16542969

   Total contribution of atom  1 = -3309.46331976
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701444 p =  -428.54646824

       valence  contribution :  s =    -0.27768394 p =    -0.19175957
                                d =    -1.79166011
                                ns      0.00108922
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11349708
                                   band energy per atom :   -2.2600143980

     coulomb  contribution :   0   1422.65314159  1     -0.00010434
                               2      0.00000242  3     -0.00000144
                               4     -0.00000554
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65303271

     ex.-cor. contribution :   0   -130.04638679  1     -0.00007424
                               2     -0.00000568  3     -0.00000136
                               4      0.00163491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04483316

     eff. pot. contribution     :  -2703.90917460
     total double counting contribution                 :  -1411.30097505

   Total contribution of atom  2 = -3309.41447213
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30702627 p =  -428.54649032

       valence  contribution :  s =    -0.27768421 p =    -0.19175971
                                d =    -1.79167235
                                ns      0.00108922
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11354363
                                   band energy per atom :   -2.2600270463

     coulomb  contribution :   0   1422.65356108  1     -0.00010434
                               2      0.00000242  3     -0.00000144
                               4     -0.00000554
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65345219

     ex.-cor. contribution :   0   -130.04640546  1     -0.00007424
                               2     -0.00000568  3     -0.00000136
                               4      0.00163491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04485184

     eff. pot. contribution     :  -2703.90953147
     total double counting contribution                 :  -1411.30093112

   Total contribution of atom  3 = -3309.41447475
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30702627 p =  -428.54649032

       valence  contribution :  s =    -0.27768421 p =    -0.19175971
                                d =    -1.79167235
                                ns      0.00108922
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11354363
                                   band energy per atom :   -2.2600270463

     coulomb  contribution :   0   1422.65356108  1     -0.00010434
                               2      0.00000242  3     -0.00000144
                               4     -0.00000554
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65345219

     ex.-cor. contribution :   0   -130.04640546  1     -0.00007424
                               2     -0.00000568  3     -0.00000136
                               4      0.00163491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04485184

     eff. pot. contribution     :  -2703.90953147
     total double counting contribution                 :  -1411.30093112

   Total contribution of atom  4 = -3309.41447475
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30702627 p =  -428.54649032

       valence  contribution :  s =    -0.27768421 p =    -0.19175971
                                d =    -1.79167235
                                ns      0.00108922
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11354363
                                   band energy per atom :   -2.2600270463

     coulomb  contribution :   0   1422.65356108  1     -0.00010434
                               2      0.00000242  3     -0.00000144
                               4     -0.00000554
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65345219

     ex.-cor. contribution :   0   -130.04640546  1     -0.00007424
                               2     -0.00000568  3     -0.00000136
                               4      0.00163491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04485184

     eff. pot. contribution     :  -2703.90953147
     total double counting contribution                 :  -1411.30093112

   Total contribution of atom  5 = -3309.41447475
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701444 p =  -428.54646824

       valence  contribution :  s =    -0.27768394 p =    -0.19175957
                                d =    -1.79166011
                                ns      0.00108922
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11349708
                                   band energy per atom :   -2.2600143980

     coulomb  contribution :   0   1422.65314159  1     -0.00010434
                               2      0.00000242  3     -0.00000144
                               4     -0.00000554
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65303271

     ex.-cor. contribution :   0   -130.04638679  1     -0.00007424
                               2     -0.00000568  3     -0.00000136
                               4      0.00163491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04483316

     eff. pot. contribution     :  -2703.90917460
     total double counting contribution                 :  -1411.30097505

   Total contribution of atom  6 = -3309.41447213
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30702627 p =  -428.54649032

       valence  contribution :  s =    -0.27768421 p =    -0.19175971
                                d =    -1.79167235
                                ns      0.00108922
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11354363
                                   band energy per atom :   -2.2600270463

     coulomb  contribution :   0   1422.65356108  1     -0.00010434
                               2      0.00000242  3     -0.00000144
                               4     -0.00000554
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65345219

     ex.-cor. contribution :   0   -130.04640546  1     -0.00007424
                               2     -0.00000568  3     -0.00000136
                               4      0.00163491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04485184

     eff. pot. contribution     :  -2703.90953147
     total double counting contribution                 :  -1411.30093112

   Total contribution of atom  7 = -3309.41447475
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30702627 p =  -428.54649032

       valence  contribution :  s =    -0.27768421 p =    -0.19175971
                                d =    -1.79167235
                                ns      0.00108922
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11354363
                                   band energy per atom :   -2.2600270463

     coulomb  contribution :   0   1422.65356108  1     -0.00010434
                               2      0.00000242  3     -0.00000144
                               4     -0.00000554
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65345219

     ex.-cor. contribution :   0   -130.04640546  1     -0.00007424
                               2     -0.00000568  3     -0.00000136
                               4      0.00163491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04485184

     eff. pot. contribution     :  -2703.90953147
     total double counting contribution                 :  -1411.30093112

   Total contribution of atom  8 = -3309.41447475
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701444 p =  -428.54646824

       valence  contribution :  s =    -0.27768394 p =    -0.19175957
                                d =    -1.79166011
                                ns      0.00108922
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11349708
                                   band energy per atom :   -2.2600143980

     coulomb  contribution :   0   1422.65314159  1     -0.00010434
                               2      0.00000242  3     -0.00000144
                               4     -0.00000554
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65303271

     ex.-cor. contribution :   0   -130.04638679  1     -0.00007424
                               2     -0.00000568  3     -0.00000136
                               4      0.00163491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04483316

     eff. pot. contribution     :  -2703.90917460
     total double counting contribution                 :  -1411.30097505

   Total contribution of atom  9 = -3309.41447213
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30702627 p =  -428.54649032

       valence  contribution :  s =    -0.27768421 p =    -0.19175971
                                d =    -1.79167235
                                ns      0.00108922
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11354363
                                   band energy per atom :   -2.2600270463

     coulomb  contribution :   0   1422.65356108  1     -0.00010434
                               2      0.00000242  3     -0.00000144
                               4     -0.00000554
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65345219

     ex.-cor. contribution :   0   -130.04640546  1     -0.00007424
                               2     -0.00000568  3     -0.00000136
                               4      0.00163491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04485184

     eff. pot. contribution     :  -2703.90953147
     total double counting contribution                 :  -1411.30093112

   Total contribution of atom 10 = -3309.41447475
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30702627 p =  -428.54649032

       valence  contribution :  s =    -0.27768421 p =    -0.19175971
                                d =    -1.79167235
                                ns      0.00108922
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11354363
                                   band energy per atom :   -2.2600270463

     coulomb  contribution :   0   1422.65356108  1     -0.00010434
                               2      0.00000242  3     -0.00000144
                               4     -0.00000554
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65345219

     ex.-cor. contribution :   0   -130.04640546  1     -0.00007424
                               2     -0.00000568  3     -0.00000136
                               4      0.00163491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04485184

     eff. pot. contribution     :  -2703.90953147
     total double counting contribution                 :  -1411.30093112

   Total contribution of atom 11 = -3309.41447475
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30702627 p =  -428.54649032

       valence  contribution :  s =    -0.27768421 p =    -0.19175971
                                d =    -1.79167235
                                ns      0.00108922
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11354363
                                   band energy per atom :   -2.2600270463

     coulomb  contribution :   0   1422.65356108  1     -0.00010434
                               2      0.00000242  3     -0.00000144
                               4     -0.00000554
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65345219

     ex.-cor. contribution :   0   -130.04640546  1     -0.00007424
                               2     -0.00000568  3     -0.00000136
                               4      0.00163491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04485184

     eff. pot. contribution     :  -2703.90953147
     total double counting contribution                 :  -1411.30093112

   Total contribution of atom 12 = -3309.41447475
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701444 p =  -428.54646824

       valence  contribution :  s =    -0.27768394 p =    -0.19175957
                                d =    -1.79166011
                                ns      0.00108922
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11349708
                                   band energy per atom :   -2.2600143980

     coulomb  contribution :   0   1422.65314159  1     -0.00010434
                               2      0.00000242  3     -0.00000144
                               4     -0.00000554
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65303271

     ex.-cor. contribution :   0   -130.04638679  1     -0.00007424
                               2     -0.00000568  3     -0.00000136
                               4      0.00163491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04483316

     eff. pot. contribution     :  -2703.90917460
     total double counting contribution                 :  -1411.30097505

   Total contribution of atom 13 = -3309.41447213
                                   sum of band energies :  -29.4673046939
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43700627
                                eV  :  -585354.67341989
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:18:47:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           10
10.11.2023 12:18:47:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1061.8766083642674     
 Born           1   1.2394713580647572E-002
 Born           2   1.0016262278875434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2004983987540587     
 Born           1   1.7734219269352779E-002
 Born           2   2.0462454611002968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6060580230406538     
 Born           1   1.6263997816513789E-002
 Born           2   1.8068391305827520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6060485192981382     
 Born           1   1.6263997816414220E-002
 Born           2   1.8068391298871347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2113376033343206     
 Born           1   1.6263997816504842E-002
 Born           2   1.8068391287898330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6060921183238550     
 Born           1   1.7734219269352095E-002
 Born           2   2.0462454630394974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2112598838882365     
 Born           1   1.6263997816416947E-002
 Born           2   1.8068391292170839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2113376033372125     
 Born           1   1.6263997816408575E-002
 Born           2   1.8068391302626393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2112599082208426     
 Born           1   1.7734219269343050E-002
 Born           2   2.0462454626528560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6060580230513177     
 Born           1   1.6263997816485010E-002
 Born           2   1.8068391317837069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2113376033408105     
 Born           1   1.6263997816419695E-002
 Born           2   1.8068391277185223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6060485193518987     
 Born           1   1.6263997816475435E-002
 Born           2   1.8068391281959209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6060921183281374     
 Born           1   1.7734219269368173E-002
 Born           2   2.0462454628009306E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8802477118882     
 Born           1   1.2394713580647572E-002
 Born           2   1.0016262278875434E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6077462394819317     
 Born           1   1.7734219269352779E-002
 Born           2   2.0462454611002968E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6060580230406538     
 Born           1   1.6263997816513789E-002
 Born           2   1.8068391305827520E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6060485192981382     
 Born           1   1.6263997816414220E-002
 Born           2   1.8068391298871347E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2113376033343206     
 Born           1   1.6263997816504842E-002
 Born           2   1.8068391287898330E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6060921183238550     
 Born           1   1.7734219269352095E-002
 Born           2   2.0462454630394974E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2112598838882365     
 Born           1   1.6263997816416947E-002
 Born           2   1.8068391292170839E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2113376033372125     
 Born           1   1.6263997816408575E-002
 Born           2   1.8068391302626393E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2112599082208426     
 Born           1   1.7734219269343050E-002
 Born           2   2.0462454626528560E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6060580230513177     
 Born           1   1.6263997816485010E-002
 Born           2   1.8068391317837069E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2113376033408105     
 Born           1   1.6263997816419695E-002
 Born           2   1.8068391277185223E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6060485193518987     
 Born           1   1.6263997816475435E-002
 Born           2   1.8068391281959209E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6060921183281374     
 Born           1   1.7734219269368173E-002
 Born           2   2.0462454628009306E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.335538709802194     
 Born           1   1.2267475539511002E-002
 Born           2   9.8941159314991660E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1314065950034236     
 Born           1   1.7560573467096448E-002
 Born           2   2.0228852457056743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5998622320425961     
 Born           1   1.6104089404432732E-002
 Born           2   1.7861355849136294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5998527734708587     
 Born           1   1.6104089404304134E-002
 Born           2   1.7861355850212877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1989485160341893     
 Born           1   1.6104089404380791E-002
 Born           2   1.7861355867688884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5998962672239427     
 Born           1   1.7560573467098536E-002
 Born           2   2.0228852451829299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1988709620365769     
 Born           1   1.6104089404335029E-002
 Born           2   1.7861355847365552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1989485160370652     
 Born           1   1.6104089404324215E-002
 Born           2   1.7861355846008452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1988709863049962     
 Born           1   1.7560573467107321E-002
 Born           2   2.0228852468795159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5998622320532303     
 Born           1   1.6104089404414955E-002
 Born           2   1.7861355863305655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1989485160406543     
 Born           1   1.6104089404326085E-002
 Born           2   1.7861355847639750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5998527735244434     
 Born           1   1.6104089404405320E-002
 Born           2   1.7861355855233065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5998962672282060     
 Born           1   1.7560573467094588E-002
 Born           2   2.0228852469441496E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8475297155339     
 Born           1   1.2267475539511002E-002
 Born           2   9.8941159314991660E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5350538123984441     
 Born           1   1.7560573467096448E-002
 Born           2   2.0228852457056743E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5998622320425961     
 Born           1   1.6104089404432732E-002
 Born           2   1.7861355849136294E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5998527734708587     
 Born           1   1.6104089404304134E-002
 Born           2   1.7861355850212877E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1989485160341893     
 Born           1   1.6104089404380791E-002
 Born           2   1.7861355867688884E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5998962672239427     
 Born           1   1.7560573467098536E-002
 Born           2   2.0228852451829299E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1988709620365769     
 Born           1   1.6104089404335029E-002
 Born           2   1.7861355847365552E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1989485160370652     
 Born           1   1.6104089404324215E-002
 Born           2   1.7861355846008452E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1988709863049962     
 Born           1   1.7560573467107321E-002
 Born           2   2.0228852468795159E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5998622320532303     
 Born           1   1.6104089404414955E-002
 Born           2   1.7861355863305655E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1989485160406543     
 Born           1   1.6104089404326085E-002
 Born           2   1.7861355847639750E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5998527735244434     
 Born           1   1.6104089404405320E-002
 Born           2   1.7861355855233065E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5998962672282060     
 Born           1   1.7560573467094588E-002
 Born           2   2.0228852469441496E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.017240197593509     
 Born           1   1.2006243336529459E-002
 Born           2   9.6540915829143981E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9887256807846070     
 Born           1   1.7200934504557720E-002
 Born           2   1.9759711555187129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5874689527319190     
 Born           1   1.5773235186713256E-002
 Born           2   1.7446213663299559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5874595860307603     
 Born           1   1.5773235186589435E-002
 Born           2   1.7446213664760434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1741667201675607     
 Born           1   1.5773235186687846E-002
 Born           2   1.7446213676425859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5875028688032478     
 Born           1   1.7200934504549868E-002
 Born           2   1.9759711571025310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1740894964046333     
 Born           1   1.5773235186597581E-002
 Born           2   1.7446213666351277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1741667201704287     
 Born           1   1.5773235186621194E-002
 Born           2   1.7446213640052011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1740895205489679     
 Born           1   1.7200934504556120E-002
 Born           2   1.9759711565052765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5874689527424959     
 Born           1   1.5773235186702313E-002
 Born           2   1.7446213652363314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1741667201739769     
 Born           1   1.5773235186604152E-002
 Born           2   1.7446213675681795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5874595860839826     
 Born           1   1.5773235186695465E-002
 Born           2   1.7446213659686432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5875028688074813     
 Born           1   1.7200934504560724E-002
 Born           2   1.9759711556740058E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2579421739404     
 Born           1   1.2006243336529459E-002
 Born           2   9.6540915829143981E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3850634332276179     
 Born           1   1.7200934504557720E-002
 Born           2   1.9759711555187129E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5874689527319190     
 Born           1   1.5773235186713256E-002
 Born           2   1.7446213663299559E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5874595860307603     
 Born           1   1.5773235186589435E-002
 Born           2   1.7446213664760434E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1741667201675607     
 Born           1   1.5773235186687846E-002
 Born           2   1.7446213676425859E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5875028688032478     
 Born           1   1.7200934504549868E-002
 Born           2   1.9759711571025310E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1740894964046333     
 Born           1   1.5773235186597581E-002
 Born           2   1.7446213666351277E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1741667201704287     
 Born           1   1.5773235186621194E-002
 Born           2   1.7446213640052011E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1740895205489679     
 Born           1   1.7200934504556120E-002
 Born           2   1.9759711565052765E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5874689527424959     
 Born           1   1.5773235186702313E-002
 Born           2   1.7446213652363314E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1741667201739769     
 Born           1   1.5773235186604152E-002
 Born           2   1.7446213675681795E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5874595860839826     
 Born           1   1.5773235186695465E-002
 Born           2   1.7446213659686432E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5875028688074813     
 Born           1   1.7200934504560724E-002
 Born           2   1.9759711556740058E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.804177229788710     
 Born           1   1.1914485649570506E-002
 Born           2   9.5720892823848139E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9399820680361395     
 Born           1   1.7073867663007263E-002
 Born           2   1.9598494518499149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5812626680970845     
 Born           1   1.5656409906211269E-002
 Born           2   1.7303602653161417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5812533394016977     
 Born           1   1.5656409906119783E-002
 Born           2   1.7303602677095258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1617562687143970     
 Born           1   1.5656409906210679E-002
 Born           2   1.7303602646276967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5812965178964697     
 Born           1   1.7073867663002243E-002
 Born           2   1.9598494506528856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1616792155695403     
 Born           1   1.5656409906124390E-002
 Born           2   1.7303602653436469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1617562687172427     
 Born           1   1.5656409906100097E-002
 Born           2   1.7303602647940540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1616792396530027     
 Born           1   1.7073867662989167E-002
 Born           2   1.9598494523170461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5812626681076298     
 Born           1   1.5656409906191611E-002
 Born           2   1.7303602683902947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1617562687207901     
 Born           1   1.5656409906104014E-002
 Born           2   1.7303602679329555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5812533394547583     
 Born           1   1.5656409906175207E-002
 Born           2   1.7303602675519458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5812965179006802     
 Born           1   1.7073867663013973E-002
 Born           2   1.9598494514838479E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4336431108902     
 Born           1   1.1914485649570506E-002
 Born           2   9.5720892823848139E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3335693892217160     
 Born           1   1.7073867663007263E-002
 Born           2   1.9598494518499149E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5812626680970845     
 Born           1   1.5656409906211269E-002
 Born           2   1.7303602653161417E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5812533394016977     
 Born           1   1.5656409906119783E-002
 Born           2   1.7303602677095258E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1617562687143970     
 Born           1   1.5656409906210679E-002
 Born           2   1.7303602646276967E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5812965178964697     
 Born           1   1.7073867663002243E-002
 Born           2   1.9598494506528856E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1616792155695403     
 Born           1   1.5656409906124390E-002
 Born           2   1.7303602653436469E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1617562687172427     
 Born           1   1.5656409906100097E-002
 Born           2   1.7303602647940540E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1616792396530027     
 Born           1   1.7073867662989167E-002
 Born           2   1.9598494523170461E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5812626681076298     
 Born           1   1.5656409906191611E-002
 Born           2   1.7303602683902947E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1617562687207901     
 Born           1   1.5656409906104014E-002
 Born           2   1.7303602679329555E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5812533394547583     
 Born           1   1.5656409906175207E-002
 Born           2   1.7303602675519458E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5812965179006802     
 Born           1   1.7073867663013973E-002
 Born           2   1.9598494514838479E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.5812626681058326     
 Born           1   1.1937794809883728E-002
 Born           2   9.5999714461992878E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9533851741409411     
 Born           1   1.7104079214134107E-002
 Born           2   1.9653023250844910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5734050360262106     
 Born           1   1.5684406943798589E-002
 Born           2   1.7351840005092970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5733957290758416     
 Born           1   1.5684406943741416E-002
 Born           2   1.7351839986844072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1460428476602145     
 Born           1   1.5684406943810951E-002
 Born           2   1.7351839959117489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5734387802914913     
 Born           1   1.7104079214115012E-002
 Born           2   1.9653023232850956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1459660274023262     
 Born           1   1.5684406943727192E-002
 Born           2   1.7351839960799113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1460428476630611     
 Born           1   1.5684406943737985E-002
 Born           2   1.7351839954792278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1459660514134118     
 Born           1   1.7104079214136536E-002
 Born           2   1.9653023249642317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5734050360367258     
 Born           1   1.5684406943814500E-002
 Born           2   1.7351839986766982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1460428476665969     
 Born           1   1.5684406943710146E-002
 Born           2   1.7351839950598919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5733957291287610     
 Born           1   1.5684406943830890E-002
 Born           2   1.7351839991601856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5734387802956933     
 Born           1   1.7104079214139634E-002
 Born           2   1.9653023246121936E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6623097202464     
 Born           1   1.1937794809883728E-002
 Born           2   9.5999714461992878E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3463795271224965     
 Born           1   1.7104079214134107E-002
 Born           2   1.9653023250844910E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5734050360262106     
 Born           1   1.5684406943798589E-002
 Born           2   1.7351840005092970E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5733957290758416     
 Born           1   1.5684406943741416E-002
 Born           2   1.7351839986844072E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1460428476602145     
 Born           1   1.5684406943810951E-002
 Born           2   1.7351839959117489E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5734387802914913     
 Born           1   1.7104079214115012E-002
 Born           2   1.9653023232850956E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1459660274023262     
 Born           1   1.5684406943727192E-002
 Born           2   1.7351839960799113E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1460428476630611     
 Born           1   1.5684406943737985E-002
 Born           2   1.7351839954792278E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1459660514134118     
 Born           1   1.7104079214136536E-002
 Born           2   1.9653023249642317E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5734050360367258     
 Born           1   1.5684406943814500E-002
 Born           2   1.7351839986766982E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1460428476665969     
 Born           1   1.5684406943710146E-002
 Born           2   1.7351839950598919E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5733957291287610     
 Born           1   1.5684406943830890E-002
 Born           2   1.7351839991601856E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5734387802956933     
 Born           1   1.7104079214139634E-002
 Born           2   1.9653023246121936E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9509959607888310     
 Born           1   1.1980495617711371E-002
 Born           2   9.6508464223546205E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9778932864962524     
 Born           1   1.7159493562058446E-002
 Born           2   1.9752535396995903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5594360067489745     
 Born           1   1.5735751724025648E-002
 Born           2   1.7439869780993472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5594267383660139     
 Born           1   1.5735751723976423E-002
 Born           2   1.7439869764263497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1181080648033470     
 Born           1   1.5735751724045056E-002
 Born           2   1.7439869781479198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5594695633056292     
 Born           1   1.7159493562052753E-002
 Born           2   1.9752535425724472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1180316586611241     
 Born           1   1.5735751723954965E-002
 Born           2   1.7439869772903128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1181080648061776     
 Born           1   1.5735751723966292E-002
 Born           2   1.7439869778595240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1180316825435792     
 Born           1   1.7159493562074211E-002
 Born           2   1.9752535425079578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5594360067594395     
 Born           1   1.5735751724041451E-002
 Born           2   1.7439869774007517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1181080648096993     
 Born           1   1.5735751723940473E-002
 Born           2   1.7439869773149354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5594267384186642     
 Born           1   1.5735751724043043E-002
 Born           2   1.7439869780288280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5594695633098157     
 Born           1   1.7159493562070902E-002
 Born           2   1.9752535431413365E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7503778950897     
 Born           1   1.1980495617711371E-002
 Born           2   9.6508464223546205E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3698227699067722     
 Born           1   1.7159493562058446E-002
 Born           2   1.9752535396995903E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5594360067489745     
 Born           1   1.5735751724025648E-002
 Born           2   1.7439869780993472E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5594267383660139     
 Born           1   1.5735751723976423E-002
 Born           2   1.7439869764263497E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1181080648033470     
 Born           1   1.5735751724045056E-002
 Born           2   1.7439869781479198E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5594695633056292     
 Born           1   1.7159493562052753E-002
 Born           2   1.9752535425724472E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1180316586611241     
 Born           1   1.5735751723954965E-002
 Born           2   1.7439869772903128E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1181080648061776     
 Born           1   1.5735751723966292E-002
 Born           2   1.7439869778595240E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1180316825435792     
 Born           1   1.7159493562074211E-002
 Born           2   1.9752535425079578E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5594360067594395     
 Born           1   1.5735751724041451E-002
 Born           2   1.7439869774007517E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1181080648096993     
 Born           1   1.5735751723940473E-002
 Born           2   1.7439869773149354E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5594267384186642     
 Born           1   1.5735751724043043E-002
 Born           2   1.7439869780288280E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5594695633098157     
 Born           1   1.7159493562070902E-002
 Born           2   1.9752535431413365E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7932233209260602     
 Born           1   1.2043921174630923E-002
 Born           2   9.7259615460668823E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0141959123828324     
 Born           1   1.7241955886639668E-002
 Born           2   1.9899498614279558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5396337556272264     
 Born           1   1.5812141042341351E-002
 Born           2   1.7569873654322508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5396245417136973     
 Born           1   1.5812141042248127E-002
 Born           2   1.7569873629777103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0785082040689362     
 Born           1   1.5812141042307399E-002
 Born           2   1.7569873634739611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5396670458814392     
 Born           1   1.7241955886608352E-002
 Born           2   1.9899498614275513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0784323851865611     
 Born           1   1.5812141042226120E-002
 Born           2   1.7569873639545012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0785082040717446     
 Born           1   1.5812141042249917E-002
 Born           2   1.7569873620308484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0784324088867745     
 Born           1   1.7241955886643442E-002
 Born           2   1.9899498636235770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5396337556376132     
 Born           1   1.5812141042326942E-002
 Born           2   1.7569873640470829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0785082040752494     
 Born           1   1.5812141042223841E-002
 Born           2   1.7569873642794156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5396245417659742     
 Born           1   1.5812141042356943E-002
 Born           2   1.7569873620628527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5396670458855968     
 Born           1   1.7241955886645986E-002
 Born           2   1.9899498632408974E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8212131078460     
 Born           1   1.2043921174630923E-002
 Born           2   9.7259615460668823E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4045904325243583     
 Born           1   1.7241955886639668E-002
 Born           2   1.9899498614279558E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5396337556272264     
 Born           1   1.5812141042341351E-002
 Born           2   1.7569873654322508E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5396245417136973     
 Born           1   1.5812141042248127E-002
 Born           2   1.7569873629777103E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0785082040689362     
 Born           1   1.5812141042307399E-002
 Born           2   1.7569873634739611E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5396670458814392     
 Born           1   1.7241955886608352E-002
 Born           2   1.9899498614275513E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0784323851865611     
 Born           1   1.5812141042226120E-002
 Born           2   1.7569873639545012E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0785082040717446     
 Born           1   1.5812141042249917E-002
 Born           2   1.7569873620308484E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0784324088867745     
 Born           1   1.7241955886643442E-002
 Born           2   1.9899498636235770E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5396337556376132     
 Born           1   1.5812141042326942E-002
 Born           2   1.7569873640470829E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0785082040752494     
 Born           1   1.5812141042223841E-002
 Born           2   1.7569873642794156E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5396245417659742     
 Born           1   1.5812141042356943E-002
 Born           2   1.7569873620628527E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5396670458855968     
 Born           1   1.7241955886645986E-002
 Born           2   1.9899498632408974E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5182791779446649     
 Born           1   1.2130009953415840E-002
 Born           2   9.8271368892556521E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0632970650041287     
 Born           1   1.7354146731276391E-002
 Born           2   2.0097511293321511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5143917094460044     
 Born           1   1.5916040069622137E-002
 Born           2   1.7745032778076952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5143825646074687     
 Born           1   1.5916040069554771E-002
 Born           2   1.7745032745118442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0280300244453899     
 Born           1   1.5916040069629711E-002
 Born           2   1.7745032752883661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5144246598756861     
 Born           1   1.7354146731298040E-002
 Born           2   2.0097511292551555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0279549545232856     
 Born           1   1.5916040069518002E-002
 Born           2   1.7745032764363339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0280300244481637     
 Born           1   1.5916040069547367E-002
 Born           2   1.7745032761995598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0279549779913379     
 Born           1   1.7354146731292531E-002
 Born           2   2.0097511292145616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5143917094562962     
 Born           1   1.5916040069638614E-002
 Born           2   1.7745032755730034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0280300244516543     
 Born           1   1.5916040069540133E-002
 Born           2   1.7745032767203146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5143825646592739     
 Born           1   1.5916040069619785E-002
 Born           2   1.7745032759710530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5144246598798117     
 Born           1   1.7354146731284690E-002
 Born           2   2.0097511288851390E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0497106173002     
 Born           1   1.2130009953415840E-002
 Born           2   9.8271368892556521E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4516864906795179     
 Born           1   1.7354146731276391E-002
 Born           2   2.0097511293321511E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5143917094460044     
 Born           1   1.5916040069622137E-002
 Born           2   1.7745032778076952E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5143825646074687     
 Born           1   1.5916040069554771E-002
 Born           2   1.7745032745118442E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0280300244453899     
 Born           1   1.5916040069629711E-002
 Born           2   1.7745032752883661E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5144246598756861     
 Born           1   1.7354146731298040E-002
 Born           2   2.0097511292551555E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0279549545232856     
 Born           1   1.5916040069518002E-002
 Born           2   1.7745032764363339E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0280300244481637     
 Born           1   1.5916040069547367E-002
 Born           2   1.7745032761995598E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0279549779913379     
 Born           1   1.7354146731292531E-002
 Born           2   2.0097511292145616E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5143917094562962     
 Born           1   1.5916040069638614E-002
 Born           2   1.7745032755730034E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0280300244516543     
 Born           1   1.5916040069540133E-002
 Born           2   1.7745032767203146E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5143825646592739     
 Born           1   1.5916040069619785E-002
 Born           2   1.7745032759710530E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5144246598798117     
 Born           1   1.7354146731284690E-002
 Born           2   2.0097511288851390E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.012286347437847     
 Born           1   1.2241339337045158E-002
 Born           2   9.9568088115452631E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1265313337279439     
 Born           1   1.7499623827121263E-002
 Born           2   2.0351386243308115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4842022110045558     
 Born           1   1.6050721218613506E-002
 Born           2   1.7969602155298294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4841931482325230     
 Born           1   1.6050721218508986E-002
 Born           2   1.7969602167567024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9676580930149292     
 Born           1   1.6050721218610470E-002
 Born           2   1.7969602148817306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4842347544460672     
 Born           1   1.7499623827098652E-002
 Born           2   2.0351386254500300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9675839194177369     
 Born           1   1.6050721218495930E-002
 Born           2   1.7969602137163342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9676580930176728     
 Born           1   1.6050721218519453E-002
 Born           2   1.7969602127620252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9675839426083392     
 Born           1   1.7499623827132136E-002
 Born           2   2.0351386234157262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4842022110147290     
 Born           1   1.6050721218605020E-002
 Born           2   1.7969602141790161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9676580930211376     
 Born           1   1.6050721218515397E-002
 Born           2   1.7969602134821089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4841931482837647     
 Born           1   1.6050721218591288E-002
 Born           2   1.7969602127966035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4842347544501493     
 Born           1   1.7499623827134759E-002
 Born           2   2.0351386242520256E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6563742895391     
 Born           1   1.2241339337045158E-002
 Born           2   9.9568088115452631E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5124397576926762     
 Born           1   1.7499623827121263E-002
 Born           2   2.0351386243308115E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4842022110045558     
 Born           1   1.6050721218613506E-002
 Born           2   1.7969602155298294E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4841931482325230     
 Born           1   1.6050721218508986E-002
 Born           2   1.7969602167567024E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9676580930149292     
 Born           1   1.6050721218610470E-002
 Born           2   1.7969602148817306E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4842347544460672     
 Born           1   1.7499623827098652E-002
 Born           2   2.0351386254500300E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9675839194177369     
 Born           1   1.6050721218495930E-002
 Born           2   1.7969602137163342E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9676580930176728     
 Born           1   1.6050721218519453E-002
 Born           2   1.7969602127620252E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9675839426083392     
 Born           1   1.7499623827132136E-002
 Born           2   2.0351386234157262E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4842022110147290     
 Born           1   1.6050721218605020E-002
 Born           2   1.7969602141790161E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9676580930211376     
 Born           1   1.6050721218515397E-002
 Born           2   1.7969602134821089E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4841931482837647     
 Born           1   1.6050721218591288E-002
 Born           2   1.7969602127966035E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4842347544501493     
 Born           1   1.7499623827134759E-002
 Born           2   2.0351386242520256E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.223723112661734     
 Born           1   1.2381158108950104E-002
 Born           2   1.0118074846872388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2055702375752002     
 Born           1   1.7682861885905114E-002
 Born           2   2.0667236098355642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4496376672298785     
 Born           1   1.6220301196564077E-002
 Born           2   1.8248985985000198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4496286976587527     
 Born           1   1.6220301196443791E-002
 Born           2   1.8248985991032356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8985370857718538     
 Born           1   1.6220301196537851E-002
 Born           2   1.8248985988056509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4496697439348543     
 Born           1   1.7682861885910971E-002
 Born           2   2.0667236081739106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8984639391709628     
 Born           1   1.6220301196434118E-002
 Born           2   1.8248986013889703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8985370857745609     
 Born           1   1.6220301196437303E-002
 Born           2   1.8248985998075713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8984639620442243     
 Born           1   1.7682861885938282E-002
 Born           2   2.0667236096254330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4496376672399243     
 Born           1   1.6220301196549516E-002
 Born           2   1.8248985998384213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8985370857779982     
 Born           1   1.6220301196430635E-002
 Born           2   1.8248985986141155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4496286977093416     
 Born           1   1.6220301196549200E-002
 Born           2   1.8248985983054180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4496697439388946     
 Born           1   1.7682861885933841E-002
 Born           2   2.0667236077361196E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9008280086368     
 Born           1   1.2381158108950104E-002
 Born           2   1.0118074846872388E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5885045359468055     
 Born           1   1.7682861885905114E-002
 Born           2   2.0667236098355642E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4496376672298785     
 Born           1   1.6220301196564077E-002
 Born           2   1.8248985985000198E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4496286976587527     
 Born           1   1.6220301196443791E-002
 Born           2   1.8248985991032356E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8985370857718538     
 Born           1   1.6220301196537851E-002
 Born           2   1.8248985988056509E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4496697439348543     
 Born           1   1.7682861885910971E-002
 Born           2   2.0667236081739106E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8984639391709628     
 Born           1   1.6220301196434118E-002
 Born           2   1.8248986013889703E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8985370857745609     
 Born           1   1.6220301196437303E-002
 Born           2   1.8248985998075713E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8984639620442243     
 Born           1   1.7682861885938282E-002
 Born           2   2.0667236096254330E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4496376672399243     
 Born           1   1.6220301196549516E-002
 Born           2   1.8248985998384213E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8985370857779982     
 Born           1   1.6220301196430635E-002
 Born           2   1.8248985986141155E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4496286977093416     
 Born           1   1.6220301196549200E-002
 Born           2   1.8248985983054180E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4496697439388946     
 Born           1   1.7682861885933841E-002
 Born           2   2.0667236077361196E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.127185947249572     
 Born           1   1.2553419638665972E-002
 Born           2   1.0314743200756459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3024085974643320     
 Born           1   1.7909292397856318E-002
 Born           2   2.1052566869714758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4113261811879552     
 Born           1   1.6429778182502585E-002
 Born           2   1.8589820734452962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4113173139568533     
 Born           1   1.6429778182378393E-002
 Born           2   1.8589820748198735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8219230578428416     
 Born           1   1.6429778182489516E-002
 Born           2   1.8589820741889678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4113577395889072     
 Born           1   1.7909292397862694E-002
 Born           2   2.1052566882025101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8218510505465213     
 Born           1   1.6429778182407744E-002
 Born           2   1.8589820726812034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8219230578454928     
 Born           1   1.6429778182397388E-002
 Born           2   1.8589820750172437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8218510730684239     
 Born           1   1.7909292397844355E-002
 Born           2   2.1052566886073251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4113261811978526     
 Born           1   1.6429778182489866E-002
 Born           2   1.8589820733619231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8219230578489052     
 Born           1   1.6429778182386352E-002
 Born           2   1.8589820734746266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4113173140067339     
 Born           1   1.6429778182465254E-002
 Born           2   1.8589820738399299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4113577395928893     
 Born           1   1.7909292397869096E-002
 Born           2   2.1052566873525532E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0740640580650     
 Born           1   1.2553419638665972E-002
 Born           2   1.0314743200756459E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6818384490123632     
 Born           1   1.7909292397856318E-002
 Born           2   2.1052566869714758E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4113261811879552     
 Born           1   1.6429778182502585E-002
 Born           2   1.8589820734452962E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4113173139568533     
 Born           1   1.6429778182378393E-002
 Born           2   1.8589820748198735E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8219230578428416     
 Born           1   1.6429778182489516E-002
 Born           2   1.8589820741889678E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4113577395889072     
 Born           1   1.7909292397862694E-002
 Born           2   2.1052566882025101E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8218510505465213     
 Born           1   1.6429778182407744E-002
 Born           2   1.8589820726812034E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8219230578454928     
 Born           1   1.6429778182397388E-002
 Born           2   1.8589820750172437E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8218510730684239     
 Born           1   1.7909292397844355E-002
 Born           2   2.1052566886073251E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4113261811978526     
 Born           1   1.6429778182489866E-002
 Born           2   1.8589820733619231E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8219230578489052     
 Born           1   1.6429778182386352E-002
 Born           2   1.8589820734746266E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4113173140067339     
 Born           1   1.6429778182465254E-002
 Born           2   1.8589820738399299E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4113577395928893     
 Born           1   1.7909292397869096E-002
 Born           2   2.1052566873525532E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.720593870198190     
 Born           1   1.2762807655798313E-002
 Born           2   1.0551380084500301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4193044665947872     
 Born           1   1.8185332563912013E-002
 Born           2   2.1516367130991510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3699195972957861     
 Born           1   1.6685059148393515E-002
 Born           2   1.9000053904869037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3699108395613959     
 Born           1   1.6685059148285279E-002
 Born           2   1.9000053871094601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7391195424622499     
 Born           1   1.6685059148391326E-002
 Born           2   1.9000053900298024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3699505943991643     
 Born           1   1.8185332563938530E-002
 Born           2   2.1516367137423550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7390487676421582     
 Born           1   1.6685059148277660E-002
 Born           2   1.9000053896858288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7391195424648513     
 Born           1   1.6685059148284404E-002
 Born           2   1.9000053891065294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7390487897847979     
 Born           1   1.8185332563947297E-002
 Born           2   2.1516367139283146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3699195973055280     
 Born           1   1.6685059148375599E-002
 Born           2   1.9000053889599991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7391195424682246     
 Born           1   1.6685059148279308E-002
 Born           2   1.9000053902741175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3699108396105069     
 Born           1   1.6685059148378173E-002
 Born           2   1.9000053885687143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3699505944030892     
 Born           1   1.8185332563918466E-002
 Born           2   2.1516367155476275E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4892492277111     
 Born           1   1.2762807655798313E-002
 Born           2   1.0551380084500301E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7946296499333734     
 Born           1   1.8185332563912013E-002
 Born           2   2.1516367130991510E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3699195972957861     
 Born           1   1.6685059148393515E-002
 Born           2   1.9000053904869037E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3699108395613959     
 Born           1   1.6685059148285279E-002
 Born           2   1.9000053871094601E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7391195424622499     
 Born           1   1.6685059148391326E-002
 Born           2   1.9000053900298024E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3699505943991643     
 Born           1   1.8185332563938530E-002
 Born           2   2.1516367137423550E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7390487676421582     
 Born           1   1.6685059148277660E-002
 Born           2   1.9000053896858288E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7391195424648513     
 Born           1   1.6685059148284404E-002
 Born           2   1.9000053891065294E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7390487897847979     
 Born           1   1.8185332563947297E-002
 Born           2   2.1516367139283146E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3699195973055280     
 Born           1   1.6685059148375599E-002
 Born           2   1.9000053889599991E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7391195424682246     
 Born           1   1.6685059148279308E-002
 Born           2   1.9000053902741175E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3699108396105069     
 Born           1   1.6685059148378173E-002
 Born           2   1.9000053885687143E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3699505944030892     
 Born           1   1.8185332563918466E-002
 Born           2   2.1516367155476275E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.028900486711020     
 Born           1   1.3014738416906277E-002
 Born           2   1.0833340052076790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5586221133634890     
 Born           1   1.8518381814156444E-002
 Born           2   2.2069164356542388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3260504539444775     
 Born           1   1.6992957518238472E-002
 Born           2   1.9488994098351306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3260418111172547     
 Born           1   1.6992957518164882E-002
 Born           2   1.9488994084128271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6513914683651603     
 Born           1   1.6992957518257436E-002
 Born           2   1.9488994084343529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3260808552359360     
 Born           1   1.8518381814146632E-002
 Born           2   2.2069164364150191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6513220004822253     
 Born           1   1.6992957518141092E-002
 Born           2   1.9488994104550621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6513914683677182     
 Born           1   1.6992957518130014E-002
 Born           2   1.9488994098236861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6513220222236509     
 Born           1   1.8518381814146161E-002
 Born           2   2.2069164357689915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3260504539540543     
 Born           1   1.6992957518218377E-002
 Born           2   1.9488994103255610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6513914683710578     
 Born           1   1.6992957518151070E-002
 Born           2   1.9488994091420448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3260418111655548     
 Born           1   1.6992957518219925E-002
 Born           2   1.9488994103508008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3260808552398071     
 Born           1   1.8518381814172195E-002
 Born           2   2.2069164342539501E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4706676198879     
 Born           1   1.3014738416906277E-002
 Born           2   1.0833340052076790E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9291209928783477     
 Born           1   1.8518381814156444E-002
 Born           2   2.2069164356542388E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3260504539444775     
 Born           1   1.6992957518238472E-002
 Born           2   1.9488994098351306E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3260418111172547     
 Born           1   1.6992957518164882E-002
 Born           2   1.9488994084128271E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6513914683651603     
 Born           1   1.6992957518257436E-002
 Born           2   1.9488994084343529E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3260808552359360     
 Born           1   1.8518381814146632E-002
 Born           2   2.2069164364150191E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6513220004822253     
 Born           1   1.6992957518141092E-002
 Born           2   1.9488994104550621E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6513914683677182     
 Born           1   1.6992957518130014E-002
 Born           2   1.9488994098236861E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6513220222236509     
 Born           1   1.8518381814146161E-002
 Born           2   2.2069164357689915E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3260504539540543     
 Born           1   1.6992957518218377E-002
 Born           2   1.9488994103255610E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6513914683710578     
 Born           1   1.6992957518151070E-002
 Born           2   1.9488994091420448E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3260418111655548     
 Born           1   1.6992957518219925E-002
 Born           2   1.9488994103508008E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3260808552398071     
 Born           1   1.8518381814172195E-002
 Born           2   2.2069164342539501E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.110736044867522     
 Born           1   1.3315309710415526E-002
 Born           2   1.1166753028848127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7224860373205573     
 Born           1   1.8916746817913648E-002
 Born           2   2.2722996991158403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2802721182507550     
 Born           1   1.7361125216601155E-002
 Born           2   2.0067286811718014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2802635945686154     
 Born           1   1.7361125216459689E-002
 Born           2   2.0067286853744913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5598454470289305     
 Born           1   1.7361125216575311E-002
 Born           2   2.0067286831826014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2803018969411508     
 Born           1   1.8916746817938309E-002
 Born           2   2.2722996958821592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5597773439158802     
 Born           1   1.7361125216467301E-002
 Born           2   2.0067286820799004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5598454470314360     
 Born           1   1.7361125216486001E-002
 Born           2   2.0067286827344732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5597773652393974     
 Born           1   1.8916746817924629E-002
 Born           2   2.2722997000643573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2802721182601573     
 Born           1   1.7361125216573826E-002
 Born           2   2.0067286833406615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5598454470347356     
 Born           1   1.7361125216475662E-002
 Born           2   2.0067286830594669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2802635946160668     
 Born           1   1.7361125216574267E-002
 Born           2   2.0067286829140598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2803018969449607     
 Born           1   1.8916746817936814E-002
 Born           2   2.2722996974343685E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.33990380677699     
 Born           1   1.3315309710415526E-002
 Born           2   1.1166753028848127E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0872367417530446     
 Born           1   1.8916746817913648E-002
 Born           2   2.2722996991158403E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2802721182507550     
 Born           1   1.7361125216601155E-002
 Born           2   2.0067286811718014E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2802635945686154     
 Born           1   1.7361125216459689E-002
 Born           2   2.0067286853744913E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5598454470289305     
 Born           1   1.7361125216575311E-002
 Born           2   2.0067286831826014E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2803018969411508     
 Born           1   1.8916746817938309E-002
 Born           2   2.2722996958821592E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5597773439158802     
 Born           1   1.7361125216467301E-002
 Born           2   2.0067286820799004E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5598454470314360     
 Born           1   1.7361125216486001E-002
 Born           2   2.0067286827344732E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5597773652393974     
 Born           1   1.8916746817924629E-002
 Born           2   2.2722997000643573E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2802721182601573     
 Born           1   1.7361125216573826E-002
 Born           2   2.0067286833406615E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5598454470347356     
 Born           1   1.7361125216475662E-002
 Born           2   2.0067286830594669E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2802635946160668     
 Born           1   1.7361125216574267E-002
 Born           2   2.0067286829140598E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2803018969449607     
 Born           1   1.8916746817936814E-002
 Born           2   2.2722996974343685E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.066052073026114     
 Born           1   1.3671144894354276E-002
 Born           2   1.1558418722523070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9120884510702325     
 Born           1   1.9389426839010206E-002
 Born           2   2.3491210180922006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2329739658823393     
 Born           1   1.7797856416103350E-002
 Born           2   2.0746734185708581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2329655654939353     
 Born           1   1.7797856415965711E-002
 Born           2   2.0746734199633088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4652601584943810     
 Born           1   1.7797856416080851E-002
 Born           2   2.0746734194731579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2330031012417302     
 Born           1   1.9389426838993227E-002
 Born           2   2.3491210199526665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4651934657726295     
 Born           1   1.7797856415964611E-002
 Born           2   2.0746734201908100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4652601584968323     
 Born           1   1.7797856415961183E-002
 Born           2   2.0746734207544094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4651934866654042     
 Born           1   1.9389426838993151E-002
 Born           2   2.3491210184407096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2329739658915670     
 Born           1   1.7797856416059372E-002
 Born           2   2.0746734224145079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4652601585000937     
 Born           1   1.7797856415985028E-002
 Born           2   2.0746734191108518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2329655655405118     
 Born           1   1.7797856416066158E-002
 Born           2   2.0746734215451204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2330031012454810     
 Born           1   1.9389426839001352E-002
 Born           2   2.3491210191087957E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.39765126772772     
 Born           1   1.3671144894354276E-002
 Born           2   1.1558418722523070E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2698521230135018     
 Born           1   1.9389426839010206E-002
 Born           2   2.3491210180922006E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2329739658823393     
 Born           1   1.7797856416103350E-002
 Born           2   2.0746734185708581E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2329655654939353     
 Born           1   1.7797856415965711E-002
 Born           2   2.0746734199633088E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4652601584943810     
 Born           1   1.7797856416080851E-002
 Born           2   2.0746734194731579E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2330031012417302     
 Born           1   1.9389426838993227E-002
 Born           2   2.3491210199526665E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4651934657726295     
 Born           1   1.7797856415964611E-002
 Born           2   2.0746734201908100E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4652601584968323     
 Born           1   1.7797856415961183E-002
 Born           2   2.0746734207544094E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4651934866654042     
 Born           1   1.9389426838993151E-002
 Born           2   2.3491210184407096E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2329739658915670     
 Born           1   1.7797856416059372E-002
 Born           2   2.0746734224145079E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4652601585000937     
 Born           1   1.7797856415985028E-002
 Born           2   2.0746734191108518E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2329655655405118     
 Born           1   1.7797856416066158E-002
 Born           2   2.0746734215451204E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2330031012454810     
 Born           1   1.9389426839001352E-002
 Born           2   2.3491210191087957E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.039465004819633     
 Born           1   1.4089044508531523E-002
 Born           2   1.2015526034619214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1264105788490939     
 Born           1   1.9945645005239310E-002
 Born           2   2.4387917711659664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2268732601862729     
 Born           1   1.8311657678965958E-002
 Born           2   2.1539819772572356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1842549950107331     
 Born           1   1.8311657678856941E-002
 Born           2   2.1539819789313390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4603090008892572     
 Born           1   1.8311657678963277E-002
 Born           2   2.1539819803374964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2334358007011335     
 Born           1   1.9945645005219895E-002
 Born           2   2.4387917718263438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3677849180547392     
 Born           1   1.8311657678841287E-002
 Born           2   2.1539819789023136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4603090008921100     
 Born           1   1.8311657678862787E-002
 Born           2   2.1539819779646152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3677849385053111     
 Born           1   1.9945645005222806E-002
 Born           2   2.4387917699847607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2268732601908301     
 Born           1   1.8311657678979139E-002
 Born           2   2.1539819790215219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4603090008985093     
 Born           1   1.8311657678848962E-002
 Born           2   2.1539819801919114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1842549950564076     
 Born           1   1.8311657678962485E-002
 Born           2   2.1539819803286923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2334358007057022     
 Born           1   1.9945645005241455E-002
 Born           2   2.4387917717621353E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.89862629481570     
 Born           1   1.4089044508531523E-002
 Born           2   1.2015526034619214E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4754670398487733     
 Born           1   1.9945645005239310E-002
 Born           2   2.4387917711659664E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2268732601862729     
 Born           1   1.8311657678965958E-002
 Born           2   2.1539819772572356E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1842549950107331     
 Born           1   1.8311657678856941E-002
 Born           2   2.1539819789313390E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4603090008892572     
 Born           1   1.8311657678963277E-002
 Born           2   2.1539819803374964E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2334358007011335     
 Born           1   1.9945645005219895E-002
 Born           2   2.4387917718263438E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3677849180547392     
 Born           1   1.8311657678841287E-002
 Born           2   2.1539819789023136E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4603090008921100     
 Born           1   1.8311657678862787E-002
 Born           2   2.1539819779646152E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3677849385053111     
 Born           1   1.9945645005222806E-002
 Born           2   2.4387917699847607E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2268732601908301     
 Born           1   1.8311657678979139E-002
 Born           2   2.1539819790215219E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4603090008985093     
 Born           1   1.8311657678848962E-002
 Born           2   2.1539819801919114E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1842549950564076     
 Born           1   1.8311657678962485E-002
 Born           2   2.1539819803286923E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2334358007057022     
 Born           1   1.9945645005241455E-002
 Born           2   2.4387917717621353E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.206426199117722     
 Born           1   1.4575304533248828E-002
 Born           2   1.2545061193403014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3600847935119473     
 Born           1   2.0593942027281244E-002
 Born           2   2.5426872521407345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2480463587734762     
 Born           1   1.8910415589589870E-002
 Born           2   2.2458711123832669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1840691141285462     
 Born           1   1.8910415589459075E-002
 Born           2   2.2458711119374358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5028362639474979     
 Born           1   1.8910415589604518E-002
 Born           2   2.2458711125214084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2547899762581816     
 Born           1   2.0593942027261621E-002
 Born           2   2.5426872526552687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2669013488977781     
 Born           1   1.8910415589506766E-002
 Born           2   2.2458711114707606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5028362639503472     
 Born           1   1.8910415589495352E-002
 Born           2   2.2458711104415875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2669013688924187     
 Born           1   2.0593942027290184E-002
 Born           2   2.5426872532850157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2480463587781250     
 Born           1   1.8910415589603675E-002
 Born           2   2.2458711116395258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5028362639569721     
 Born           1   1.8910415589470708E-002
 Born           2   2.2458711125890820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1840691141838011     
 Born           1   1.8910415589627038E-002
 Born           2   2.2458711103500371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2547899762628525     
 Born           1   2.0593942027278354E-002
 Born           2   2.5426872516608605E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.01619058220570     
 Born           1   1.4575304533248828E-002
 Born           2   1.2545061193403014E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6980225238268831     
 Born           1   2.0593942027281244E-002
 Born           2   2.5426872521407345E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2480463587734762     
 Born           1   1.8910415589589870E-002
 Born           2   2.2458711123832669E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1840691141285462     
 Born           1   1.8910415589459075E-002
 Born           2   2.2458711119374358E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5028362639474979     
 Born           1   1.8910415589604518E-002
 Born           2   2.2458711125214084E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2547899762581816     
 Born           1   2.0593942027261621E-002
 Born           2   2.5426872526552687E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2669013488977781     
 Born           1   1.8910415589506766E-002
 Born           2   2.2458711114707606E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5028362639503472     
 Born           1   1.8910415589495352E-002
 Born           2   2.2458711104415875E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2669013688924187     
 Born           1   2.0593942027290184E-002
 Born           2   2.5426872532850157E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2480463587781250     
 Born           1   1.8910415589603675E-002
 Born           2   2.2458711116395258E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5028362639569721     
 Born           1   1.8910415589470708E-002
 Born           2   2.2458711125890820E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1840691141838011     
 Born           1   1.8910415589627038E-002
 Born           2   2.2458711103500371E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2547899762628525     
 Born           1   2.0593942027278354E-002
 Born           2   2.5426872516608605E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.722132275938165     
 Born           1   1.5134489502568935E-002
 Born           2   1.3152695849689297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6003616889368661     
 Born           1   2.1340557850370236E-002
 Born           2   2.6619352616589696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2740412056167556     
 Born           1   1.9599909031230444E-002
 Born           2   2.3513391847290469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2102531166025892     
 Born           1   1.9599909031110790E-002
 Born           2   2.3513391817280220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5550344391978221     
 Born           1   1.9599909031234968E-002
 Born           2   2.3513391838742730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2809933187691307     
 Born           1   2.1340557850343826E-002
 Born           2   2.6619352605999290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1607344860736264     
 Born           1   1.9599909031106370E-002
 Born           2   2.3513391843470662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5550344392006847     
 Born           1   1.9599909031105395E-002
 Born           2   2.3513391823202549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1607345055912655     
 Born           1   2.1340557850394064E-002
 Born           2   2.6619352596594981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2740412056215189     
 Born           1   1.9599909031236311E-002
 Born           2   2.3513391836422080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5550344392075592     
 Born           1   1.9599909031095288E-002
 Born           2   2.3513391853696511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2102531166590182     
 Born           1   1.9599909031249342E-002
 Born           2   2.3513391838734765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2809933187739140     
 Born           1   2.1340557850366204E-002
 Born           2   2.6619352619749318E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.79260963827790     
 Born           1   1.5134489502568935E-002
 Born           2   1.3152695849689297E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9238612930297432     
 Born           1   2.1340557850370236E-002
 Born           2   2.6619352616589696E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2740412056167556     
 Born           1   1.9599909031230444E-002
 Born           2   2.3513391847290469E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2102531166025892     
 Born           1   1.9599909031110790E-002
 Born           2   2.3513391817280220E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5550344391978221     
 Born           1   1.9599909031234968E-002
 Born           2   2.3513391838742730E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2809933187691307     
 Born           1   2.1340557850343826E-002
 Born           2   2.6619352605999290E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1607344860736264     
 Born           1   1.9599909031106370E-002
 Born           2   2.3513391843470662E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5550344392006847     
 Born           1   1.9599909031105395E-002
 Born           2   2.3513391823202549E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1607345055912655     
 Born           1   2.1340557850394064E-002
 Born           2   2.6619352596594981E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2740412056215189     
 Born           1   1.9599909031236311E-002
 Born           2   2.3513391836422080E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5550344392075592     
 Born           1   1.9599909031095288E-002
 Born           2   2.3513391853696511E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2102531166590182     
 Born           1   1.9599909031249342E-002
 Born           2   2.3513391838734765E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2809933187739140     
 Born           1   2.1340557850366204E-002
 Born           2   2.6619352619749318E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.622985478983420     
 Born           1   1.5767379176840138E-002
 Born           2   1.3840869742831661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8241165681286775     
 Born           1   2.2186737658622297E-002
 Born           2   2.7970521594507723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3044478415221095     
 Born           1   2.0381330966093850E-002
 Born           2   2.4708446099578895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2407828124139613     
 Born           1   2.0381330965976940E-002
 Born           2   2.4708446087247034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6160832633029747     
 Born           1   2.0381330966124805E-002
 Born           2   2.4708446096634389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3116355249167748     
 Born           1   2.2186737658627862E-002
 Born           2   2.7970521599519478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2009054130811219     
 Born           1   2.0381330965999020E-002
 Born           2   2.4708446084053276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6160832633058426     
 Born           1   2.0381330965988941E-002
 Born           2   2.4708446089257867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2009057103598186     
 Born           1   2.2186737658662574E-002
 Born           2   2.7970521576255532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3044478415269931     
 Born           1   2.0381330966088650E-002
 Born           2   2.4708446110751914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6160832633129907     
 Born           1   2.0381330965985222E-002
 Born           2   2.4708446087326835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2407828124716884     
 Born           1   2.0381330966133315E-002
 Born           2   2.4708446082882314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3116355249216696     
 Born           1   2.2186737658653494E-002
 Born           2   2.7970521603007244E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.07085155702055     
 Born           1   1.5767379176840138E-002
 Born           2   1.3840869742831661E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1288470032282509     
 Born           1   2.2186737658622297E-002
 Born           2   2.7970521594507723E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3044478415221095     
 Born           1   2.0381330966093850E-002
 Born           2   2.4708446099578895E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2407828124139613     
 Born           1   2.0381330965976940E-002
 Born           2   2.4708446087247034E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6160832633029747     
 Born           1   2.0381330966124805E-002
 Born           2   2.4708446096634389E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3116355249167748     
 Born           1   2.2186737658627862E-002
 Born           2   2.7970521599519478E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2009054130811219     
 Born           1   2.0381330965999020E-002
 Born           2   2.4708446084053276E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6160832633058426     
 Born           1   2.0381330965988941E-002
 Born           2   2.4708446089257867E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2009057103598186     
 Born           1   2.2186737658662574E-002
 Born           2   2.7970521576255532E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3044478415269931     
 Born           1   2.0381330966088650E-002
 Born           2   2.4708446110751914E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6160832633129907     
 Born           1   2.0381330965985222E-002
 Born           2   2.4708446087326835E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2407828124716884     
 Born           1   2.0381330966133315E-002
 Born           2   2.4708446082882314E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3116355249216696     
 Born           1   2.2186737658653494E-002
 Born           2   2.7970521603007244E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.847659168445492     
 Born           1   1.6467806538100458E-002
 Born           2   1.4605758048127535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3015762933416894     
 Born           1   2.3124596522534811E-002
 Born           2   2.9473675973942498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3380114016442737     
 Born           1   2.1247481972933843E-002
 Born           2   2.6037974954924341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2744363948893089     
 Born           1   2.1247481972790770E-002
 Born           2   2.6037974967091044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6834696696352580     
 Born           1   2.1247481972980507E-002
 Born           2   2.6037974944485347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3454583938991607     
 Born           1   2.3124596522529722E-002
 Born           2   2.9473675974289389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2665459025449284     
 Born           1   2.1247481972826696E-002
 Born           2   2.6037974940557127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6834696696381544     
 Born           1   2.1247481972802181E-002
 Born           2   2.6037974957297768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2665462946659591     
 Born           1   2.3124596522558199E-002
 Born           2   2.9473675975771872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3380114016492732     
 Born           1   2.1247481972951655E-002
 Born           2   2.6037974973088532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6834696696455884     
 Born           1   2.1247481972822762E-002
 Born           2   2.6037974950990418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2744363949483954     
 Born           1   2.1247481972970019E-002
 Born           2   2.6037974958208057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3454583939041744     
 Born           1   2.3124596522549910E-002
 Born           2   2.9473675980204674E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.40784178171634     
 Born           1   1.6467806538100458E-002
 Born           2   1.4605758048127535E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3015762933416894     
 Born           1   2.3124596522534811E-002
 Born           2   2.9473675973942498E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3380114016442737     
 Born           1   2.1247481972933843E-002
 Born           2   2.6037974954924341E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2744363948893089     
 Born           1   2.1247481972790770E-002
 Born           2   2.6037974967091044E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6834696696352580     
 Born           1   2.1247481972980507E-002
 Born           2   2.6037974944485347E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3454583938991607     
 Born           1   2.3124596522529722E-002
 Born           2   2.9473675974289389E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2665459025449284     
 Born           1   2.1247481972826696E-002
 Born           2   2.6037974940557127E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6834696696381544     
 Born           1   2.1247481972802181E-002
 Born           2   2.6037974957297768E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2665462946659591     
 Born           1   2.3124596522558199E-002
 Born           2   2.9473675975771872E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3380114016492732     
 Born           1   2.1247481972951655E-002
 Born           2   2.6037974973088532E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6834696696455884     
 Born           1   2.1247481972822762E-002
 Born           2   2.6037974950990418E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2744363949483954     
 Born           1   2.1247481972970019E-002
 Born           2   2.6037974958208057E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3454583939041744     
 Born           1   2.3124596522549910E-002
 Born           2   2.9473675980204674E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.122047949285829     
 Born           1   1.7218337413780850E-002
 Born           2   1.5432996371307093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9186107596852811     
 Born           1   2.4131468918709018E-002
 Born           2   3.1102117560067985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3722452605030893     
 Born           1   2.2177565389080129E-002
 Born           2   2.7478413014994496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3087896340328786     
 Born           1   2.2177565388927283E-002
 Born           2   2.7478413028722847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7522123826774259     
 Born           1   2.2177565389096213E-002
 Born           2   2.7478413031881453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3799672767563940     
 Born           1   2.4131468918721814E-002
 Born           2   3.1102117541355163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3337420742423918     
 Born           1   2.2177565388946129E-002
 Born           2   2.7478413015541699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7522123826803329     
 Born           1   2.2177565388930568E-002
 Born           2   2.7478413021342957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3337425596791297     
 Born           1   2.4131468918743064E-002
 Born           2   3.1102117538714968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3722452605081883     
 Born           1   2.2177565389068902E-002
 Born           2   2.7478413017783230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7522123826880440     
 Born           1   2.2177565388943873E-002
 Born           2   2.7478413022803811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3087896340932748     
 Born           1   2.2177565389096616E-002
 Born           2   2.7478413030928954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3799672767615085     
 Born           1   2.4131468918729592E-002
 Born           2   3.1102117552806236E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.98502122474372     
 Born           1   1.7218337413780850E-002
 Born           2   1.5432996371307093E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9186107596852811     
 Born           1   2.4131468918709018E-002
 Born           2   3.1102117560067985E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3722452605030893     
 Born           1   2.2177565389080129E-002
 Born           2   2.7478413014994496E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3087896340328786     
 Born           1   2.2177565388927283E-002
 Born           2   2.7478413028722847E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7522123826774259     
 Born           1   2.2177565389096213E-002
 Born           2   2.7478413031881453E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3799672767563940     
 Born           1   2.4131468918721814E-002
 Born           2   3.1102117541355163E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3337420742423918     
 Born           1   2.2177565388946129E-002
 Born           2   2.7478413015541699E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7522123826803329     
 Born           1   2.2177565388930568E-002
 Born           2   2.7478413021342957E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3337425596791297     
 Born           1   2.4131468918743064E-002
 Born           2   3.1102117538714968E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3722452605081883     
 Born           1   2.2177565389068902E-002
 Born           2   2.7478413017783230E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7522123826880440     
 Born           1   2.2177565388943873E-002
 Born           2   2.7478413022803811E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3087896340932748     
 Born           1   2.2177565389096616E-002
 Born           2   2.7478413030928954E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3799672767615085     
 Born           1   2.4131468918729592E-002
 Born           2   3.1102117552806236E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.018679382353987     
 Born           1   1.7985498646992837E-002
 Born           2   1.6292709698647515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5842203887774788     
 Born           1   2.5163620205317830E-002
 Born           2   3.2799618063220418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4030829548612407     
 Born           1   2.3131387774774768E-002
 Born           2   2.8980097763239880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3398737299104981     
 Born           1   2.3131387774632441E-002
 Born           2   2.8980097756902484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8141639665432159     
 Born           1   2.3131387774819000E-002
 Born           2   2.8980097754282340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110812018667978     
 Born           1   2.5163620205305302E-002
 Born           2   3.2799618055838708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3950246585866353     
 Born           1   2.3131387774658944E-002
 Born           2   2.8980097750718182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8141639665461371     
 Born           1   2.3131387774644054E-002
 Born           2   2.8980097760259090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3950252277558199     
 Born           1   2.5163620205328124E-002
 Born           2   3.2799618060387675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4030829548663930     
 Born           1   2.3131387774770487E-002
 Born           2   2.8980097768951037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8141639665540739     
 Born           1   2.3131387774640060E-002
 Born           2   2.8980097762343194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3398737299719645     
 Born           1   2.3131387774816645E-002
 Born           2   2.8980097768663720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110812018719692     
 Born           1   2.5163620205336797E-002
 Born           2   3.2799618059860048E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.56488810562030     
 Born           1   1.7985498646992837E-002
 Born           2   1.6292709698647515E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5842203887774788     
 Born           1   2.5163620205317830E-002
 Born           2   3.2799618063220418E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4030829548612407     
 Born           1   2.3131387774774768E-002
 Born           2   2.8980097763239880E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3398737299104981     
 Born           1   2.3131387774632441E-002
 Born           2   2.8980097756902484E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8141639665432159     
 Born           1   2.3131387774819000E-002
 Born           2   2.8980097754282340E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4110812018667978     
 Born           1   2.5163620205305302E-002
 Born           2   3.2799618055838708E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3950246585866353     
 Born           1   2.3131387774658944E-002
 Born           2   2.8980097750718182E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8141639665461371     
 Born           1   2.3131387774644054E-002
 Born           2   2.8980097760259090E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3950252277558199     
 Born           1   2.5163620205328124E-002
 Born           2   3.2799618060387675E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4030829548663930     
 Born           1   2.3131387774770487E-002
 Born           2   2.8980097768951037E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8141639665540739     
 Born           1   2.3131387774640060E-002
 Born           2   2.8980097762343194E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3398737299719645     
 Born           1   2.3131387774816645E-002
 Born           2   2.8980097768663720E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4110812018719692     
 Born           1   2.5163620205336797E-002
 Born           2   3.2799618059860048E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.051433032288195     
 Born           1   1.8716796432409550E-002
 Born           2   1.7135856438656211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2567102600951330     
 Born           1   2.6152136033040198E-002
 Born           2   3.4473128181235645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4248265781457303     
 Born           1   2.4045552986848021E-002
 Born           2   3.0460816230803636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3621211987904336     
 Born           1   2.4045552986681856E-002
 Born           2   3.0460816213786317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8579066296174007     
 Born           1   2.4045552986861340E-002
 Born           2   3.0460816237623172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4330802848973656     
 Born           1   2.6152136033035539E-002
 Born           2   3.4473128188633069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4398864499253943     
 Born           1   2.4045552986707543E-002
 Born           2   3.0460816221406876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8579066296203184     
 Born           1   2.4045552986678140E-002
 Born           2   3.0460816233545959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4398870825165293     
 Born           1   2.6152136033050381E-002
 Born           2   3.4473128187762583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4248265781508564     
 Born           1   2.4045552986842529E-002
 Born           2   3.0460816224518190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8579066296283910     
 Born           1   2.4045552986702374E-002
 Born           2   3.0460816226643576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3621211988524888     
 Born           1   2.4045552986888565E-002
 Born           2   3.0460816228653764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4330802849025122     
 Born           1   2.6152136033055055E-002
 Born           2   3.4473128202554340E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.58133927357244     
 Born           1   1.8716796432409550E-002
 Born           2   1.7135856438656211E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2567102600951330     
 Born           1   2.6152136033040198E-002
 Born           2   3.4473128181235645E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4248265781457303     
 Born           1   2.4045552986848021E-002
 Born           2   3.0460816230803636E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3621211987904336     
 Born           1   2.4045552986681856E-002
 Born           2   3.0460816213786317E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8579066296174007     
 Born           1   2.4045552986861340E-002
 Born           2   3.0460816237623172E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4330802848973656     
 Born           1   2.6152136033035539E-002
 Born           2   3.4473128188633069E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4398864499253943     
 Born           1   2.4045552986707543E-002
 Born           2   3.0460816221406876E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8579066296203184     
 Born           1   2.4045552986678140E-002
 Born           2   3.0460816233545959E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4398870825165293     
 Born           1   2.6152136033050381E-002
 Born           2   3.4473128187762583E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4248265781508564     
 Born           1   2.4045552986842529E-002
 Born           2   3.0460816224518190E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8579066296283910     
 Born           1   2.4045552986702374E-002
 Born           2   3.0460816226643576E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3621211988524888     
 Born           1   2.4045552986888565E-002
 Born           2   3.0460816228653764E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4330802849025122     
 Born           1   2.6152136033055055E-002
 Born           2   3.4473128202554340E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.472197730584014     
 Born           1   1.9343637451187029E-002
 Born           2   1.7895847467494361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8719037694316896     
 Born           1   2.7006230474447054E-002
 Born           2   3.5995035421517468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4307893197890880     
 Born           1   2.4836474159609507E-002
 Born           2   3.1807784375052562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3689886536769826     
 Born           1   2.4836474159437068E-002
 Born           2   3.1807784375232553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8700387475774107     
 Born           1   2.4836474159623350E-002
 Born           2   3.1807784391710441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4392497121100303     
 Born           1   2.7006230474463277E-002
 Born           2   3.5995035407329497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4559400228551267     
 Born           1   2.4836474159451994E-002
 Born           2   3.1807784387523950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8700387475803026     
 Born           1   2.4836474159431073E-002
 Born           2   3.1807784388604690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4559406873699068     
 Born           1   2.7006230474460522E-002
 Born           2   3.5995035415555834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4307893197940920     
 Born           1   2.4836474159617636E-002
 Born           2   3.1807784384397660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8700387475883931     
 Born           1   2.4836474159456074E-002
 Born           2   3.1807784387342400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3689886537388825     
 Born           1   2.4836474159629036E-002
 Born           2   3.1807784389807110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4392497121150569     
 Born           1   2.7006230474474657E-002
 Born           2   3.5995035408085592E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.46331338283449     
 Born           1   1.9343637451187029E-002
 Born           2   1.7895847467494361E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8719037694316896     
 Born           1   2.7006230474447054E-002
 Born           2   3.5995035421517468E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4307893197890880     
 Born           1   2.4836474159609507E-002
 Born           2   3.1807784375052562E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3689886536769826     
 Born           1   2.4836474159437068E-002
 Born           2   3.1807784375232553E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8700387475774107     
 Born           1   2.4836474159623350E-002
 Born           2   3.1807784391710441E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4392497121100303     
 Born           1   2.7006230474463277E-002
 Born           2   3.5995035407329497E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4559400228551267     
 Born           1   2.4836474159451994E-002
 Born           2   3.1807784387523950E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8700387475803026     
 Born           1   2.4836474159431073E-002
 Born           2   3.1807784388604690E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4559406873699068     
 Born           1   2.7006230474460522E-002
 Born           2   3.5995035415555834E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4307893197940920     
 Born           1   2.4836474159617636E-002
 Born           2   3.1807784384397660E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8700387475883931     
 Born           1   2.4836474159456074E-002
 Born           2   3.1807784387342400E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3689886537388825     
 Born           1   2.4836474159629036E-002
 Born           2   3.1807784389807110E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4392497121150569     
 Born           1   2.7006230474474657E-002
 Born           2   3.5995035408085592E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.279441023111595     
 Born           1   1.9794331750405791E-002
 Born           2   1.8499849997433374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3534971139604615     
 Born           1   2.7629530596601663E-002
 Born           2   3.7223436569210537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4149362063149176     
 Born           1   2.5415329885598362E-002
 Born           2   3.2895545583207053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3545554868338114     
 Born           1   2.5415329885425740E-002
 Born           2   3.2895545574357504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8384618093386162     
 Born           1   2.5415329885611428E-002
 Born           2   3.2895545584857446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4235259448608106     
 Born           1   2.7629530596596241E-002
 Born           2   3.7223436581577997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4319202744121062     
 Born           1   2.5415329885444215E-002
 Born           2   3.2895545582873722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8384618093414691     
 Born           1   2.5415329885430517E-002
 Born           2   3.2895545585447869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4319209321182136     
 Born           1   2.7629530596617075E-002
 Born           2   3.7223436577481556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4149362063196680     
 Born           1   2.5415329885601100E-002
 Born           2   3.2895545597498213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8384618093493978     
 Born           1   2.5415329885442130E-002
 Born           2   3.2895545590629379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3545554868946246     
 Born           1   2.5415329885622350E-002
 Born           2   3.2895545578103842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4235259448655957     
 Born           1   2.7629530596615669E-002
 Born           2   3.7223436567407726E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.21517499098491     
 Born           1   1.9794331750405791E-002
 Born           2   1.8499849997433374E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3534971139604615     
 Born           1   2.7629530596601663E-002
 Born           2   3.7223436569210537E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4149362063149176     
 Born           1   2.5415329885598362E-002
 Born           2   3.2895545583207053E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3545554868338114     
 Born           1   2.5415329885425740E-002
 Born           2   3.2895545574357504E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8384618093386162     
 Born           1   2.5415329885611428E-002
 Born           2   3.2895545584857446E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4235259448608106     
 Born           1   2.7629530596596241E-002
 Born           2   3.7223436581577997E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4319202744121062     
 Born           1   2.5415329885444215E-002
 Born           2   3.2895545582873722E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8384618093414691     
 Born           1   2.5415329885430517E-002
 Born           2   3.2895545585447869E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4319209321182136     
 Born           1   2.7629530596617075E-002
 Born           2   3.7223436577481556E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4149362063196680     
 Born           1   2.5415329885601100E-002
 Born           2   3.2895545597498213E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8384618093493978     
 Born           1   2.5415329885442130E-002
 Born           2   3.2895545590629379E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3545554868946246     
 Born           1   2.5415329885622350E-002
 Born           2   3.2895545578103842E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4235259448655957     
 Born           1   2.7629530596615669E-002
 Born           2   3.7223436567407726E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.529633119176495     
 Born           1   2.0016430953744817E-002
 Born           2   1.8889884588013257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6371533608322135     
 Born           1   2.7949018513401348E-002
 Born           2   3.8041550760186444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3742386609455872     
 Born           1   2.5714693256141168E-002
 Born           2   3.3620794636601142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3158241221790230     
 Born           1   2.5714693255929802E-002
 Born           2   3.3620794648401599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7570986535127622     
 Born           1   2.5714693256132719E-002
 Born           2   3.3620794649566093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3828603963250092     
 Born           1   2.7949018513413727E-002
 Born           2   3.8041550756822775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3620264711719150     
 Born           1   2.5714693255943239E-002
 Born           2   3.3620794643104621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7570986535155519     
 Born           1   2.5714693255958685E-002
 Born           2   3.3620794635120515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3620270847548808     
 Born           1   2.7949018513427310E-002
 Born           2   3.8041550739158126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3742386609499784     
 Born           1   2.5714693256135901E-002
 Born           2   3.3620794646186126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7570986535231521     
 Born           1   2.5714693255932123E-002
 Born           2   3.3620794650792725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3158241222377933     
 Born           1   2.5714693256124504E-002
 Born           2   3.3620794640717478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3828603963294381     
 Born           1   2.7949018513415438E-002
 Born           2   3.8041550759180474E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.06667294642705     
 Born           1   2.0016430953744817E-002
 Born           2   1.8889884588013257E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6371533608322135     
 Born           1   2.7949018513401348E-002
 Born           2   3.8041550760186444E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3742386609455872     
 Born           1   2.5714693256141168E-002
 Born           2   3.3620794636601142E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3158241221790230     
 Born           1   2.5714693255929802E-002
 Born           2   3.3620794648401599E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7570986535127622     
 Born           1   2.5714693256132719E-002
 Born           2   3.3620794649566093E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3828603963250092     
 Born           1   2.7949018513413727E-002
 Born           2   3.8041550756822775E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3620264711719150     
 Born           1   2.5714693255943239E-002
 Born           2   3.3620794643104621E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7570986535155519     
 Born           1   2.5714693255958685E-002
 Born           2   3.3620794635120515E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3620270847548808     
 Born           1   2.7949018513427310E-002
 Born           2   3.8041550739158126E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3742386609499784     
 Born           1   2.5714693256135901E-002
 Born           2   3.3620794646186126E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7570986535231521     
 Born           1   2.5714693255932123E-002
 Born           2   3.3620794650792725E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3158241222377933     
 Born           1   2.5714693256124504E-002
 Born           2   3.3620794640717478E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3828603963294381     
 Born           1   2.7949018513415438E-002
 Born           2   3.8041550759180474E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.654880298263834     
 Born           1   1.9998501550561747E-002
 Born           2   1.9044930048055879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6981120409096064     
 Born           1   2.7944604071121752E-002
 Born           2   3.8401006785265906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105782896454077     
 Born           1   2.5715783883334783E-002
 Born           2   3.3940648147704951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2545866731783812     
 Born           1   2.5715783883129867E-002
 Born           2   3.3940648151606615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6297098471490399     
 Born           1   2.5715783883320024E-002
 Born           2   3.3940648138927792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3191320244785842     
 Born           1   2.7944604071140491E-002
 Born           2   3.8401006774601781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2494703164201546     
 Born           1   2.5715783883128181E-002
 Born           2   3.3940648148237037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6297098471517355     
 Born           1   2.5715783883156776E-002
 Born           2   3.3940648132255958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2494708597522912     
 Born           1   2.7944604071145903E-002
 Born           2   3.8401006782476396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105782896493605     
 Born           1   2.5715783883344875E-002
 Born           2   3.3940648120064565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6297098471588880     
 Born           1   2.5715783883113116E-002
 Born           2   3.3940648134444237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2545866732343613     
 Born           1   2.5715783883319590E-002
 Born           2   3.3940648146237632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3191320244825864     
 Born           1   2.7944604071163386E-002
 Born           2   3.8401006774482038E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.78424045264012     
 Born           1   1.9998501550561747E-002
 Born           2   1.9044930048055879E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6981120409096064     
 Born           1   2.7944604071121752E-002
 Born           2   3.8401006785265906E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3105782896454077     
 Born           1   2.5715783883334783E-002
 Born           2   3.3940648147704951E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2545866731783812     
 Born           1   2.5715783883129867E-002
 Born           2   3.3940648151606615E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6297098471490399     
 Born           1   2.5715783883320024E-002
 Born           2   3.3940648138927792E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3191320244785842     
 Born           1   2.7944604071140491E-002
 Born           2   3.8401006774601781E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2494703164201546     
 Born           1   2.5715783883128181E-002
 Born           2   3.3940648148237037E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6297098471517355     
 Born           1   2.5715783883156776E-002
 Born           2   3.3940648132255958E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2494708597522912     
 Born           1   2.7944604071145903E-002
 Born           2   3.8401006782476396E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3105782896493605     
 Born           1   2.5715783883344875E-002
 Born           2   3.3940648120064565E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6297098471588880     
 Born           1   2.5715783883113116E-002
 Born           2   3.3940648134444237E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2545866732343613     
 Born           1   2.5715783883319590E-002
 Born           2   3.3940648146237632E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3191320244825864     
 Born           1   2.7944604071163386E-002
 Born           2   3.8401006774482038E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.697614959538619     
 Born           1   1.9777164664610259E-002
 Born           2   1.8990160036713624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6349660665979151     
 Born           1   2.7660707572341858E-002
 Born           2   3.8342757270722562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2308304058723252     
 Born           1   2.5459197786921507E-002
 Born           2   3.3891162209944131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1775181661674363     
 Born           1   2.5459197786717097E-002
 Born           2   3.3891162213197794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4700635327819258     
 Born           1   2.5459197786884359E-002
 Born           2   3.3891162216993532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2392336550000160     
 Born           1   2.7660707572341604E-002
 Born           2   3.8342757255836907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1066941925068585     
 Born           1   2.5459197786692363E-002
 Born           2   3.3891162218239050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4700635327845113     
 Born           1   2.5459197786725250E-002
 Born           2   3.3891162217505960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1066946559513031     
 Born           1   2.7660707572350663E-002
 Born           2   3.8342757267062221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2308304058758259     
 Born           1   2.5459197786908284E-002
 Born           2   3.3891162208035630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4700635327911522     
 Born           1   2.5459197786685903E-002
 Born           2   3.3891162204201159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1775181662202527     
 Born           1   2.5459197786882937E-002
 Born           2   3.3891162210649180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2392336550035723     
 Born           1   2.7660707572359364E-002
 Born           2   3.8342757262617643E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.32473277013298     
 Born           1   1.9777164664610259E-002
 Born           2   1.8990160036713624E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6349660665979151     
 Born           1   2.7660707572341858E-002
 Born           2   3.8342757270722562E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2308304058723252     
 Born           1   2.5459197786921507E-002
 Born           2   3.3891162209944131E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1775181661674363     
 Born           1   2.5459197786717097E-002
 Born           2   3.3891162213197794E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4700635327819258     
 Born           1   2.5459197786884359E-002
 Born           2   3.3891162216993532E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2392336550000160     
 Born           1   2.7660707572341604E-002
 Born           2   3.8342757255836907E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1066941925068585     
 Born           1   2.5459197786692363E-002
 Born           2   3.3891162218239050E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4700635327845113     
 Born           1   2.5459197786725250E-002
 Born           2   3.3891162217505960E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1066946559513031     
 Born           1   2.7660707572350663E-002
 Born           2   3.8342757267062221E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2308304058758259     
 Born           1   2.5459197786908284E-002
 Born           2   3.3891162208035630E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4700635327911522     
 Born           1   2.5459197786685903E-002
 Born           2   3.3891162204201159E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1775181662202527     
 Born           1   2.5459197786882937E-002
 Born           2   3.3891162210649180E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2392336550035723     
 Born           1   2.7660707572359364E-002
 Born           2   3.8342757262617643E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.263591681662277     
 Born           1   1.9424181858208687E-002
 Born           2   1.8786932335148046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4538741357457141     
 Born           1   2.7191358124052711E-002
 Born           2   3.7981263943168653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1448984623626965     
 Born           1   2.5031259955497390E-002
 Born           2   3.3573391709879436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0942664451642403     
 Born           1   2.5031259955296360E-002
 Born           2   3.3573391700353554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2979988695147968     
 Born           1   2.5031259955450042E-002
 Born           2   3.3573391703246687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1531009911615149     
 Born           1   2.7191358124047389E-002
 Born           2   3.7981263943328641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9518031202121566     
 Born           1   2.5031259955247048E-002
 Born           2   3.3573391713398932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2979988695172775     
 Born           1   2.5031259955288300E-002
 Born           2   3.3573391714944673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9518035089435193     
 Born           1   2.7191358124070104E-002
 Born           2   3.7981263935555406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1448984623657874     
 Born           1   2.5031259955492328E-002
 Born           2   3.3573391704466401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2979988695234388     
 Born           1   2.5031259955248932E-002
 Born           2   3.3573391708273163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0942664452139157     
 Born           1   2.5031259955436543E-002
 Born           2   3.3573391715408088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1531009911646657     
 Born           1   2.7191358124066957E-002
 Born           2   3.7981263942554656E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.98188182954596     
 Born           1   1.9424181858208687E-002
 Born           2   1.8786932335148046E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4538741357457141     
 Born           1   2.7191358124052711E-002
 Born           2   3.7981263943168653E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1448984623626965     
 Born           1   2.5031259955497390E-002
 Born           2   3.3573391709879436E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0942664451642403     
 Born           1   2.5031259955296360E-002
 Born           2   3.3573391700353554E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2979988695147968     
 Born           1   2.5031259955450042E-002
 Born           2   3.3573391703246687E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1531009911615149     
 Born           1   2.7191358124047389E-002
 Born           2   3.7981263943328641E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9518031202121566     
 Born           1   2.5031259955247048E-002
 Born           2   3.3573391713398932E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2979988695172775     
 Born           1   2.5031259955288300E-002
 Born           2   3.3573391714944673E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9518035089435193     
 Born           1   2.7191358124070104E-002
 Born           2   3.7981263935555406E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1448984623657874     
 Born           1   2.5031259955492328E-002
 Born           2   3.3573391704466401E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2979988695234388     
 Born           1   2.5031259955248932E-002
 Born           2   3.3573391708273163E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0942664452139157     
 Born           1   2.5031259955436543E-002
 Born           2   3.3573391715408088E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1531009911646657     
 Born           1   2.7191358124066957E-002
 Born           2   3.7981263942554656E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.229771397039649     
 Born           1   1.9022925098514793E-002
 Born           2   1.8511218715955509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2011501194918530     
 Born           1   2.6649447451252719E-002
 Born           2   3.7464125390707277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0629546277002073     
 Born           1   2.4535756203194883E-002
 Born           2   3.3117726838337017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0147596474920464     
 Born           1   2.4535756202976763E-002
 Born           2   3.3117726850905928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1338972553562137     
 Born           1   2.4535756203128412E-002
 Born           2   3.3117726843266938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0709432598933977     
 Born           1   2.6649447451246068E-002
 Born           2   3.7464125384589354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8034954442320834     
 Born           1   2.4535756202935605E-002
 Born           2   3.3117726836657099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1338972553585913     
 Born           1   2.4535756203002308E-002
 Born           2   3.3117726840159709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8034957721673397     
 Born           1   2.6649447451260667E-002
 Born           2   3.7464125384001602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0629546277029549     
 Born           1   2.4535756203169310E-002
 Born           2   3.3117726848878619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1338972553643236     
 Born           1   2.4535756202935428E-002
 Born           2   3.3117726839417444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0147596475389289     
 Born           1   2.4535756203117976E-002
 Born           2   3.3117726841392102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0709432598962070     
 Born           1   2.6649447451256997E-002
 Born           2   3.7464125387988078E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.55196106854692     
 Born           1   1.9022925098514793E-002
 Born           2   1.8511218715955509E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2011501194918530     
 Born           1   2.6649447451252719E-002
 Born           2   3.7464125390707277E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0629546277002073     
 Born           1   2.4535756203194883E-002
 Born           2   3.3117726838337017E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0147596474920464     
 Born           1   2.4535756202976763E-002
 Born           2   3.3117726850905928E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1338972553562137     
 Born           1   2.4535756203128412E-002
 Born           2   3.3117726843266938E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0709432598933977     
 Born           1   2.6649447451246068E-002
 Born           2   3.7464125384589354E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8034954442320834     
 Born           1   2.4535756202935605E-002
 Born           2   3.3117726836657099E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1338972553585913     
 Born           1   2.4535756203002308E-002
 Born           2   3.3117726840159709E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8034957721673397     
 Born           1   2.6649447451260667E-002
 Born           2   3.7464125384001602E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0629546277029549     
 Born           1   2.4535756203169310E-002
 Born           2   3.3117726848878619E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1338972553643236     
 Born           1   2.4535756202935428E-002
 Born           2   3.3117726839417444E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0147596475389289     
 Born           1   2.4535756203117976E-002
 Born           2   3.3117726841392102E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0709432598962070     
 Born           1   2.6649447451256997E-002
 Born           2   3.7464125387988078E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.417366751956735     
 Born           1   1.8648188344040265E-002
 Born           2   1.8233743314769233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9466818161936086     
 Born           1   2.6138635265000855E-002
 Born           2   3.6932349025781114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9933973852903599     
 Born           1   2.4068062572732266E-002
 Born           2   3.2648776088765129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9472071712497176     
 Born           1   2.4068062572529501E-002
 Born           2   3.2648776087500827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9945888852020932     
 Born           1   2.4068062572669340E-002
 Born           2   3.2648776081486534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0011921707935461     
 Born           1   2.6138635264987328E-002
 Born           2   3.6932349039361885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6772772516496506     
 Born           1   2.4068062572476526E-002
 Born           2   3.2648776088225440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9945888852043683     
 Born           1   2.4068062572539288E-002
 Born           2   3.2648776083048083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6772775353743108     
 Born           1   2.6138635265019375E-002
 Born           2   3.6932349036256079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9933973852928426     
 Born           1   2.4068062572721424E-002
 Born           2   3.2648776096308425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9945888852097764     
 Born           1   2.4068062572457635E-002
 Born           2   3.2648776092108036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9472071712943475     
 Born           1   2.4068062572649939E-002
 Born           2   3.2648776093530644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0011921707960858     
 Born           1   2.6138635265007121E-002
 Born           2   3.6932349029000680E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.92692747490753     
 Born           1   1.8648188344040265E-002
 Born           2   1.8233743314769233E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9466818161936086     
 Born           1   2.6138635265000855E-002
 Born           2   3.6932349025781114E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9933973852903599     
 Born           1   2.4068062572732266E-002
 Born           2   3.2648776088765129E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9472071712497176     
 Born           1   2.4068062572529501E-002
 Born           2   3.2648776087500827E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9945888852020932     
 Born           1   2.4068062572669340E-002
 Born           2   3.2648776081486534E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0011921707935461     
 Born           1   2.6138635264987328E-002
 Born           2   3.6932349039361885E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6772772516496506     
 Born           1   2.4068062572476526E-002
 Born           2   3.2648776088225440E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9945888852043683     
 Born           1   2.4068062572539288E-002
 Born           2   3.2648776083048083E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6772775353743108     
 Born           1   2.6138635265019375E-002
 Born           2   3.6932349036256079E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9933973852928426     
 Born           1   2.4068062572721424E-002
 Born           2   3.2648776096308425E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9945888852097764     
 Born           1   2.4068062572457635E-002
 Born           2   3.2648776092108036E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9472071712943475     
 Born           1   2.4068062572649939E-002
 Born           2   3.2648776093530644E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0011921707960858     
 Born           1   2.6138635265007121E-002
 Born           2   3.6932349029000680E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.401382451240238     
 Born           1   1.8356167580969314E-002
 Born           2   1.8009135582992871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7419726977158287     
 Born           1   2.5738240650435375E-002
 Born           2   3.6496986211778465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9420977987472927     
 Born           1   2.3701204348014159E-002
 Born           2   3.2264698458240302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8973563464637724     
 Born           1   2.3701204347809392E-002
 Born           2   3.2264698460633082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8918409140530104     
 Born           1   2.3701204347939656E-002
 Born           2   3.2264698461092398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9497438138482692     
 Born           1   2.5738240650410457E-002
 Born           2   3.6496986222615086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5840347385164173     
 Born           1   2.3701204347740461E-002
 Born           2   3.2264698472982470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8918409140552424     
 Born           1   2.3701204347818222E-002
 Born           2   3.2264698461886833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5840349936679505     
 Born           1   2.5738240650425313E-002
 Born           2   3.6496986224949923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9420977987496064     
 Born           1   2.3701204347997561E-002
 Born           2   3.2264698460627770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8918409140604040     
 Born           1   2.3701204347741457E-002
 Born           2   3.2264698463056958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8973563465068171     
 Born           1   2.3701204347932773E-002
 Born           2   3.2264698455453347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9497438138506418     
 Born           1   2.5738240650436478E-002
 Born           2   3.6496986219385411E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.13553912871237     
 Born           1   1.8356167580969314E-002
 Born           2   1.8009135582992871E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7419726977158287     
 Born           1   2.5738240650435375E-002
 Born           2   3.6496986211778465E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9420977987472927     
 Born           1   2.3701204348014159E-002
 Born           2   3.2264698458240302E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8973563464637724     
 Born           1   2.3701204347809392E-002
 Born           2   3.2264698460633082E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8918409140530104     
 Born           1   2.3701204347939656E-002
 Born           2   3.2264698461092398E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9497438138482692     
 Born           1   2.5738240650410457E-002
 Born           2   3.6496986222615086E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5840347385164173     
 Born           1   2.3701204347740461E-002
 Born           2   3.2264698472982470E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8918409140552424     
 Born           1   2.3701204347818222E-002
 Born           2   3.2264698461886833E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5840349936679505     
 Born           1   2.5738240650425313E-002
 Born           2   3.6496986224949923E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9420977987496064     
 Born           1   2.3701204347997561E-002
 Born           2   3.2264698460627770E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8918409140604040     
 Born           1   2.3701204347741457E-002
 Born           2   3.2264698463056958E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8973563465068171     
 Born           1   2.3701204347932773E-002
 Born           2   3.2264698455453347E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9497438138506418     
 Born           1   2.5738240650436478E-002
 Born           2   3.6496986219385411E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.484293135500611     
 Born           1   1.8182987957966412E-002
 Born           2   1.7873313990137062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6189503640263005     
 Born           1   2.5499981001324241E-002
 Born           2   3.6232128960417467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9125805144929735     
 Born           1   2.3482819188044499E-002
 Born           2   3.2030996008764861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8686627282501536     
 Born           1   2.3482819187850404E-002
 Born           2   3.2030996009535390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8327187709550881     
 Born           1   2.3482819187970187E-002
 Born           2   3.2030996009035939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9201389707075243     
 Born           1   2.5499981001332519E-002
 Born           2   3.6232128958132945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5303319764982093     
 Born           1   2.3482819187781390E-002
 Born           2   3.2030996011137875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8327187709572845     
 Born           1   2.3482819187863747E-002
 Born           2   3.2030996004636876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5303322166712277     
 Born           1   2.5499981001348211E-002
 Born           2   3.6232128960814326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9125805144951851     
 Born           1   2.3482819188023526E-002
 Born           2   3.2030996004594667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8327187709623312     
 Born           1   2.3482819187773354E-002
 Born           2   3.2030996011201470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8686627282923118     
 Born           1   2.3482819187961891E-002
 Born           2   3.2030995997716990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9201389707098004     
 Born           1   2.5499981001340325E-002
 Born           2   3.6232128957852380E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.61244039049700     
 Born           1   1.8182987957966412E-002
 Born           2   1.7873313990137062E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6189503640263005     
 Born           1   2.5499981001324241E-002
 Born           2   3.6232128960417467E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9125805144929735     
 Born           1   2.3482819188044499E-002
 Born           2   3.2030996008764861E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8686627282501536     
 Born           1   2.3482819187850404E-002
 Born           2   3.2030996009535390E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8327187709550881     
 Born           1   2.3482819187970187E-002
 Born           2   3.2030996009035939E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9201389707075243     
 Born           1   2.5499981001332519E-002
 Born           2   3.6232128958132945E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5303319764982093     
 Born           1   2.3482819187781390E-002
 Born           2   3.2030996011137875E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8327187709572845     
 Born           1   2.3482819187863747E-002
 Born           2   3.2030996004636876E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5303322166712277     
 Born           1   2.5499981001348211E-002
 Born           2   3.6232128960814326E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9125805144951851     
 Born           1   2.3482819188023526E-002
 Born           2   3.2030996004594667E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8327187709623312     
 Born           1   2.3482819187773354E-002
 Born           2   3.2030996011201470E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8686627282923118     
 Born           1   2.3482819187961891E-002
 Born           2   3.2030995997716990E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9201389707098004     
 Born           1   2.5499981001340325E-002
 Born           2   3.6232128957852380E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.287119844898903     
 Born           1   1.7475528796310716E-002
 Born           2   1.7303352722490657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1102919567403475     
 Born           1   2.4521465079486354E-002
 Born           2   3.5110921091123446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7972151360221549     
 Born           1   2.2585453768588545E-002
 Born           2   3.1041418240865494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7564566038997240     
 Born           1   2.2585453768380618E-002
 Born           2   3.1041418247948858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6016337496041606     
 Born           1   2.2585453768502725E-002
 Born           2   3.1041418261054280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8044193885244919     
 Born           1   2.4521465079472716E-002
 Born           2   3.5110921094319423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3201237628335170     
 Born           1   2.2585453768307760E-002
 Born           2   3.1041418252503727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6016337496062127     
 Born           1   2.2585453768396796E-002
 Born           2   3.1041418246290808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3201239539136345     
 Born           1   2.4521465079486080E-002
 Born           2   3.5110921093949134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7972151360240307     
 Born           1   2.2585453768561414E-002
 Born           2   3.1041418247418283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6016337496107842     
 Born           1   2.2585453768298441E-002
 Born           2   3.1041418265173273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7564566039385550     
 Born           1   2.2585453768493580E-002
 Born           2   3.1041418248183289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8044193885264339     
 Born           1   2.4521465079485879E-002
 Born           2   3.5110921089236188E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.28781412193882     
 Born           1   1.7475528796310716E-002
 Born           2   1.7303352722490657E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1102919567403475     
 Born           1   2.4521465079486354E-002
 Born           2   3.5110921091123446E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7972151360221549     
 Born           1   2.2585453768588545E-002
 Born           2   3.1041418240865494E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7564566038997240     
 Born           1   2.2585453768380618E-002
 Born           2   3.1041418247948858E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6016337496041606     
 Born           1   2.2585453768502725E-002
 Born           2   3.1041418261054280E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8044193885244919     
 Born           1   2.4521465079472716E-002
 Born           2   3.5110921094319423E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3201237628335170     
 Born           1   2.2585453768307760E-002
 Born           2   3.1041418252503727E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6016337496062127     
 Born           1   2.2585453768396796E-002
 Born           2   3.1041418246290808E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3201239539136345     
 Born           1   2.4521465079486080E-002
 Born           2   3.5110921093949134E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7972151360240307     
 Born           1   2.2585453768561414E-002
 Born           2   3.1041418247418283E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6016337496107842     
 Born           1   2.2585453768298441E-002
 Born           2   3.1041418265173273E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7564566039385550     
 Born           1   2.2585453768493580E-002
 Born           2   3.1041418248183289E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8044193885264339     
 Born           1   2.4521465079485879E-002
 Born           2   3.5110921089236188E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.81021855099202     
 Born           1   1.4850924765200975E-002
 Born           2   1.5067233248039967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2579323920262429     
 Born           1   2.0841872471919848E-002
 Born           2   3.0623790991465308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4118950010753488     
 Born           1   1.9207183646127050E-002
 Born           2   2.7079046732616823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3811550847064293     
 Born           1   1.9207183645966856E-002
 Born           2   2.7079046720691297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8296984365682398     
 Born           1   1.9207183646043381E-002
 Born           2   2.7079046725509166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4178044267231904     
 Born           1   2.0841872471906091E-002
 Born           2   3.0623790991803511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6151274347208284     
 Born           1   1.9207183645877316E-002
 Born           2   2.7079046724365807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8296984365698274     
 Born           1   1.9207183645969270E-002
 Born           2   2.7079046722183979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6151275472433859     
 Born           1   2.0841872471921825E-002
 Born           2   3.0623790991691330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4118950010764322     
 Born           1   1.9207183646118040E-002
 Born           2   2.7079046728304134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8296984365731590     
 Born           1   1.9207183645864469E-002
 Born           2   2.7079046722087431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3811550847355123     
 Born           1   1.9207183646019015E-002
 Born           2   2.7079046726936464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4178044267243404     
 Born           1   2.0841872471916899E-002
 Born           2   3.0623790995765444E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.38847344373130     
 Born           1   1.4850924765200975E-002
 Born           2   1.5067233248039967E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2579323920262429     
 Born           1   2.0841872471919848E-002
 Born           2   3.0623790991465308E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4118950010753488     
 Born           1   1.9207183646127050E-002
 Born           2   2.7079046732616823E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3811550847064293     
 Born           1   1.9207183645966856E-002
 Born           2   2.7079046720691297E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8296984365682398     
 Born           1   1.9207183646043381E-002
 Born           2   2.7079046725509166E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4178044267231904     
 Born           1   2.0841872471906091E-002
 Born           2   3.0623790991803511E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6151274347208284     
 Born           1   1.9207183645877316E-002
 Born           2   2.7079046724365807E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8296984365698274     
 Born           1   1.9207183645969270E-002
 Born           2   2.7079046722183979E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6151275472433859     
 Born           1   2.0841872471921825E-002
 Born           2   3.0623790991691330E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4118950010764322     
 Born           1   1.9207183646118040E-002
 Born           2   2.7079046728304134E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8296984365731590     
 Born           1   1.9207183645864469E-002
 Born           2   2.7079046722087431E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3811550847355123     
 Born           1   1.9207183646019015E-002
 Born           2   2.7079046726936464E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4178044267243404     
 Born           1   2.0841872471916899E-002
 Born           2   3.0623790995765444E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.094385144413394     
 Born           1   1.2263335134778317E-002
 Born           2   1.2761780384213226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6386215729540341     
 Born           1   1.7170551141399461E-002
 Born           2   2.5921486198826704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0711073853526523     
 Born           1   1.5833304315416949E-002
 Born           2   2.2925079569711617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0486509316680812     
 Born           1   1.5833304315257625E-002
 Born           2   2.2925079572481042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1468421086606515     
 Born           1   1.5833304315328030E-002
 Born           2   2.2925079573979836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0757359756421905     
 Born           1   1.7170551141388910E-002
 Born           2   2.5921486206399670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0227078092734230     
 Born           1   1.5833304315188531E-002
 Born           2   2.2925079570306265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1468421086618257     
 Born           1   1.5833304315272811E-002
 Born           2   2.2925079575990892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0227078192596437     
 Born           1   1.7170551141394246E-002
 Born           2   2.5921486207854754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0711073853533308     
 Born           1   1.5833304315400545E-002
 Born           2   2.2925079575633573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1468421086642993     
 Born           1   1.5833304315173696E-002
 Born           2   2.2925079578973834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0486509316897177     
 Born           1   1.5833304315310895E-002
 Born           2   2.2925079582258313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0757359756429081     
 Born           1   1.7170551141391027E-002
 Born           2   2.5921486209413491E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.61001173786440     
 Born           1   1.2263335134778317E-002
 Born           2   1.2761780384213226E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6386215729540341     
 Born           1   1.7170551141399461E-002
 Born           2   2.5921486198826704E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0711073853526523     
 Born           1   1.5833304315416949E-002
 Born           2   2.2925079569711617E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0486509316680812     
 Born           1   1.5833304315257625E-002
 Born           2   2.2925079572481042E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1468421086606515     
 Born           1   1.5833304315328030E-002
 Born           2   2.2925079573979836E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0757359756421905     
 Born           1   1.7170551141388910E-002
 Born           2   2.5921486206399670E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0227078092734230     
 Born           1   1.5833304315188531E-002
 Born           2   2.2925079570306265E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1468421086618257     
 Born           1   1.5833304315272811E-002
 Born           2   2.2925079575990892E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0227078192596437     
 Born           1   1.7170551141394246E-002
 Born           2   2.5921486207854754E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0711073853533308     
 Born           1   1.5833304315400545E-002
 Born           2   2.2925079575633573E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1468421086642993     
 Born           1   1.5833304315173696E-002
 Born           2   2.2925079578973834E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0486509316897177     
 Born           1   1.5833304315310895E-002
 Born           2   2.2925079582258313E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0757359756429081     
 Born           1   1.7170551141391027E-002
 Born           2   2.5921486209413491E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.680397885224171     
 Born           1   1.2163982337149590E-002
 Born           2   1.2760665424442154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8012764518418249     
 Born           1   1.7026698095655528E-002
 Born           2   2.5928573817033226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0123764318992168     
 Born           1   1.5703988612008262E-002
 Born           2   2.2932656282302245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99172233478116512     
 Born           1   1.5703988611850982E-002
 Born           2   2.2932656282939970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0293137175952474     
 Born           1   1.5703988611908172E-002
 Born           2   2.2932656283329053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0169385879558082     
 Born           1   1.7026698095649832E-002
 Born           2   2.5928573814509014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9723520826683429     
 Born           1   1.5703988611775039E-002
 Born           2   2.2932656277787624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0293137175963305     
 Born           1   1.5703988611857542E-002
 Born           2   2.2932656284471602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9723520924249087     
 Born           1   1.7026698095658079E-002
 Born           2   2.5928573816040761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0123764318997548     
 Born           1   1.5703988611984607E-002
 Born           2   2.2932656279757904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0293137175987108     
 Born           1   1.5703988611759399E-002
 Born           2   2.2932656276256622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99172233480150818     
 Born           1   1.5703988611897597E-002
 Born           2   2.2932656281188560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0169385879563957     
 Born           1   1.7026698095655747E-002
 Born           2   2.5928573819158107E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.01298991938972     
 Born           1   1.2163982337149590E-002
 Born           2   1.2760665424442154E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8012764518418249     
 Born           1   1.7026698095655528E-002
 Born           2   2.5928573817033226E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0123764318992168     
 Born           1   1.5703988612008262E-002
 Born           2   2.2932656282302245E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.99172233478116512     
 Born           1   1.5703988611850982E-002
 Born           2   2.2932656282939970E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0293137175952474     
 Born           1   1.5703988611908172E-002
 Born           2   2.2932656283329053E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0169385879558082     
 Born           1   1.7026698095649832E-002
 Born           2   2.5928573814509014E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9723520826683429     
 Born           1   1.5703988611775039E-002
 Born           2   2.2932656277787624E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0293137175963305     
 Born           1   1.5703988611857542E-002
 Born           2   2.2932656284471602E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9723520924249087     
 Born           1   1.7026698095658079E-002
 Born           2   2.5928573816040761E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0123764318997548     
 Born           1   1.5703988611984607E-002
 Born           2   2.2932656279757904E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0293137175987108     
 Born           1   1.5703988611759399E-002
 Born           2   2.2932656276256622E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.99172233480150818     
 Born           1   1.5703988611897597E-002
 Born           2   2.2932656281188560E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0169385879563957     
 Born           1   1.7026698095655747E-002
 Born           2   2.5928573819158107E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.377765981995324     
 Born           1   1.3110020565627765E-002
 Born           2   1.3805944578806803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8815535266434971     
 Born           1   1.8376636772177535E-002
 Born           2   2.8103191434473994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0318901299879963     
 Born           1   1.6951223209758837E-002
 Born           2   2.4856762800233792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0117415225123074     
 Born           1   1.6951223209587744E-002
 Born           2   2.4856762797481915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0687968314494087     
 Born           1   1.6951223209652085E-002
 Born           2   2.4856762791428729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0369079169629638     
 Born           1   1.8376636772174108E-002
 Born           2   2.8103191436042262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9456508610072849     
 Born           1   1.6951223209493115E-002
 Born           2   2.4856762799446794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0687968314504621     
 Born           1   1.6951223209599939E-002
 Born           2   2.4856762796234391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9456508706411644     
 Born           1   1.8376636772182143E-002
 Born           2   2.8103191434071183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0318901299883525     
 Born           1   1.6951223209736594E-002
 Born           2   2.4856762804927063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0687968314529748     
 Born           1   1.6951223209487391E-002
 Born           2   2.4856762795591523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0117415225328328     
 Born           1   1.6951223209634259E-002
 Born           2   2.4856762795141054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0369079169633793     
 Born           1   1.8376636772184179E-002
 Born           2   2.8103191423886076E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.91845356225485     
 Born           1   1.3110020565627765E-002
 Born           2   1.3805944578806803E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8815535266434971     
 Born           1   1.8376636772177535E-002
 Born           2   2.8103191434473994E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0318901299879963     
 Born           1   1.6951223209758837E-002
 Born           2   2.4856762800233792E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0117415225123074     
 Born           1   1.6951223209587744E-002
 Born           2   2.4856762797481915E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0687968314494087     
 Born           1   1.6951223209652085E-002
 Born           2   2.4856762791428729E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0369079169629638     
 Born           1   1.8376636772174108E-002
 Born           2   2.8103191436042262E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9456508610072849     
 Born           1   1.6951223209493115E-002
 Born           2   2.4856762799446794E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0687968314504621     
 Born           1   1.6951223209599939E-002
 Born           2   2.4856762796234391E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9456508706411644     
 Born           1   1.8376636772182143E-002
 Born           2   2.8103191434071183E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0318901299883525     
 Born           1   1.6951223209736594E-002
 Born           2   2.4856762804927063E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0687968314529748     
 Born           1   1.6951223209487391E-002
 Born           2   2.4856762795591523E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0117415225328328     
 Born           1   1.6951223209634259E-002
 Born           2   2.4856762795141054E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0369079169633793     
 Born           1   1.8376636772184179E-002
 Born           2   2.8103191423886076E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.870195694447133     
 Born           1   1.4119279699330585E-002
 Born           2   1.4917687473403940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1527191297146233     
 Born           1   1.9828832531971267E-002
 Born           2   3.0433784951032689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0545304701064497     
 Born           1   1.8292777664900953E-002
 Born           2   2.6918867677341792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0349162822462099     
 Born           1   1.8292777664716299E-002
 Born           2   2.6918867683588206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1145865905065286     
 Born           1   1.8292777664771297E-002
 Born           2   2.6918867680269179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0600571688097975     
 Born           1   1.9828832531955862E-002
 Born           2   3.0433784948988260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9794669143368215     
 Born           1   1.8292777664602345E-002
 Born           2   2.6918867683969114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1145865905075403     
 Born           1   1.8292777664724286E-002
 Born           2   2.6918867687354704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9794672623875607     
 Born           1   1.9828832531965754E-002
 Born           2   3.0433784951673611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0545304701065930     
 Born           1   1.8292777664872362E-002
 Born           2   2.6918867680090099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1145865905101799     
 Born           1   1.8292777664581442E-002
 Born           2   2.6918867677478521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0349162822668680     
 Born           1   1.8292777664743534E-002
 Born           2   2.6918867681204496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0600571688099953     
 Born           1   1.9828832531961854E-002
 Born           2   3.0433784956553026E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.79695167964252     
 Born           1   1.4119279699330585E-002
 Born           2   1.4917687473403940E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1527191297146233     
 Born           1   1.9828832531971267E-002
 Born           2   3.0433784951032689E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0545304701064497     
 Born           1   1.8292777664900953E-002
 Born           2   2.6918867677341792E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0349162822462099     
 Born           1   1.8292777664716299E-002
 Born           2   2.6918867683588206E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1145865905065286     
 Born           1   1.8292777664771297E-002
 Born           2   2.6918867680269179E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0600571688097975     
 Born           1   1.9828832531955862E-002
 Born           2   3.0433784948988260E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9794669143368215     
 Born           1   1.8292777664602345E-002
 Born           2   2.6918867683969114E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1145865905075403     
 Born           1   1.8292777664724286E-002
 Born           2   2.6918867687354704E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9794672623875607     
 Born           1   1.9828832531965754E-002
 Born           2   3.0433784951673611E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0545304701065930     
 Born           1   1.8292777664872362E-002
 Born           2   2.6918867680090099E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1145865905101799     
 Born           1   1.8292777664581442E-002
 Born           2   2.6918867677478521E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0349162822668680     
 Born           1   1.8292777664743534E-002
 Born           2   2.6918867681204496E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0600571688099953     
 Born           1   1.9828832531961854E-002
 Born           2   3.0433784956553026E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.134321331741774     
 Born           1   1.5143456760731901E-002
 Born           2   1.6043181030339687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5871591484326348     
 Born           1   2.1316352218722249E-002
 Born           2   3.2813831163383459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0794183227899035     
 Born           1   1.9666831933843446E-002
 Born           2   2.9024733060070798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0603368694333346     
 Born           1   1.9666831933648456E-002
 Born           2   2.9024733055724533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1649007885444900     
 Born           1   1.9666831933691755E-002
 Born           2   2.9024733059085499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0854832645858803     
 Born           1   2.1316352218713461E-002
 Born           2   3.2813831158039101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0352688061238218     
 Born           1   1.9666831933505893E-002
 Born           2   2.9024733053947932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1649007885454665     
 Born           1   1.9666831933662452E-002
 Born           2   2.9024733062675739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0352692463839994     
 Born           1   2.1316352218727869E-002
 Born           2   3.2813831159605347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0794183227897753     
 Born           1   1.9666831933808273E-002
 Born           2   2.9024733063726741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1649007885482181     
 Born           1   1.9666831933493219E-002
 Born           2   2.9024733051411566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0603368694540460     
 Born           1   1.9666831933654861E-002
 Born           2   2.9024733061053908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0854832645858381     
 Born           1   2.1316352218721895E-002
 Born           2   3.2813831160777674E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.02226471842744     
 Born           1   1.5143456760731901E-002
 Born           2   1.6043181030339687E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5871591484326348     
 Born           1   2.1316352218722249E-002
 Born           2   3.2813831163383459E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0794183227899035     
 Born           1   1.9666831933843446E-002
 Born           2   2.9024733060070798E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0603368694333346     
 Born           1   1.9666831933648456E-002
 Born           2   2.9024733055724533E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1649007885444900     
 Born           1   1.9666831933691755E-002
 Born           2   2.9024733059085499E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0854832645858803     
 Born           1   2.1316352218713461E-002
 Born           2   3.2813831158039101E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0352688061238218     
 Born           1   1.9666831933505893E-002
 Born           2   2.9024733053947932E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1649007885454665     
 Born           1   1.9666831933662452E-002
 Born           2   2.9024733062675739E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0352692463839994     
 Born           1   2.1316352218727869E-002
 Born           2   3.2813831159605347E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0794183227897753     
 Born           1   1.9666831933808273E-002
 Born           2   2.9024733063726741E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1649007885482181     
 Born           1   1.9666831933493219E-002
 Born           2   2.9024733051411566E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0603368694540460     
 Born           1   1.9666831933654861E-002
 Born           2   2.9024733061053908E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0854832645858381     
 Born           1   2.1316352218721895E-002
 Born           2   3.2813831160777674E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.836969141786689     
 Born           1   1.6097776297281523E-002
 Born           2   1.7090079042017357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.065358422368428     
 Born           1   2.2716436294611703E-002
 Born           2   3.5048734585131798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1044027382944097     
 Born           1   2.0960021153938458E-002
 Born           2   3.1002192434480493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0858028243529352     
 Born           1   2.0960021153729993E-002
 Born           2   3.1002192426951745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2153892648842919     
 Born           1   2.0960021153758966E-002
 Born           2   3.1002192431984686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1109870215253090     
 Born           1   2.2716436294605354E-002
 Born           2   3.5048734576927586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0907843062151472     
 Born           1   2.0960021153560379E-002
 Born           2   3.1002192433616153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2153892648852196     
 Born           1   2.0960021153733226E-002
 Born           2   3.1002192442458439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0907848214399123     
 Born           1   2.2716436294616529E-002
 Born           2   3.5048734582074701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1044027382940382     
 Born           1   2.0960021153893775E-002
 Born           2   3.1002192431170044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2153892648880680     
 Born           1   2.0960021153522308E-002
 Born           2   3.1002192429862788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0858028243736144     
 Born           1   2.0960021153720677E-002
 Born           2   3.1002192434873028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1109870215250066     
 Born           1   2.2716436294609562E-002
 Born           2   3.5048734585898587E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.74934885472953     
 Born           1   1.6097776297281523E-002
 Born           2   1.7090079042017357E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.065358422368428     
 Born           1   2.2716436294611703E-002
 Born           2   3.5048734585131798E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1044027382944097     
 Born           1   2.0960021153938458E-002
 Born           2   3.1002192434480493E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0858028243529352     
 Born           1   2.0960021153729993E-002
 Born           2   3.1002192426951745E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2153892648842919     
 Born           1   2.0960021153758966E-002
 Born           2   3.1002192431984686E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1109870215253090     
 Born           1   2.2716436294605354E-002
 Born           2   3.5048734576927586E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0907843062151472     
 Born           1   2.0960021153560379E-002
 Born           2   3.1002192433616153E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2153892648852196     
 Born           1   2.0960021153733226E-002
 Born           2   3.1002192442458439E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0907848214399123     
 Born           1   2.2716436294616529E-002
 Born           2   3.5048734582074701E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1044027382940382     
 Born           1   2.0960021153893775E-002
 Born           2   3.1002192431170044E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2153892648880680     
 Born           1   2.0960021153522308E-002
 Born           2   3.1002192429862788E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0858028243736144     
 Born           1   2.0960021153720677E-002
 Born           2   3.1002192434873028E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1109870215250066     
 Born           1   2.2716436294609562E-002
 Born           2   3.5048734585898587E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.229676073407020     
 Born           1   1.6861256584858555E-002
 Born           2   1.7926631792187561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.374820525084433     
 Born           1   2.3848054240681628E-002
 Born           2   3.6851974862343577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1258240929217687     
 Born           1   2.2005179548859503E-002
 Born           2   3.2597732838814040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1075903256862372     
 Born           1   2.2005179548636671E-002
 Born           2   3.2597732838806003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2586588317477001     
 Born           1   2.2005179548650521E-002
 Born           2   3.2597732831401959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1328349442524441     
 Born           1   2.3848054240664648E-002
 Born           2   3.6851974854210936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1379444645252237     
 Born           1   2.2005179548447603E-002
 Born           2   3.2597732829820671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2586588317486163     
 Born           1   2.2005179548648432E-002
 Born           2   3.2597732833870891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1379450279153045     
 Born           1   2.3848054240681513E-002
 Born           2   3.6851974864648665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1258240929211434     
 Born           1   2.2005179548813387E-002
 Born           2   3.2597732836485749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2586588317514815     
 Born           1   2.2005179548413401E-002
 Born           2   3.2597732834979467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1075903257068018     
 Born           1   2.2005179548613536E-002
 Born           2   3.2597732831354769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1328349442519261     
 Born           1   2.3848054240668191E-002
 Born           2   3.6851974861030175E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.83226479403942     
 Born           1   1.6861256584858555E-002
 Born           2   1.7926631792187561E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.374820525084433     
 Born           1   2.3848054240681628E-002
 Born           2   3.6851974862343577E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1258240929217687     
 Born           1   2.2005179548859503E-002
 Born           2   3.2597732838814040E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1075903256862372     
 Born           1   2.2005179548636671E-002
 Born           2   3.2597732838806003E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2586588317477001     
 Born           1   2.2005179548650521E-002
 Born           2   3.2597732831401959E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1328349442524441     
 Born           1   2.3848054240664648E-002
 Born           2   3.6851974854210936E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1379444645252237     
 Born           1   2.2005179548447603E-002
 Born           2   3.2597732829820671E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2586588317486163     
 Born           1   2.2005179548648432E-002
 Born           2   3.2597732833870891E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1379450279153045     
 Born           1   2.3848054240681513E-002
 Born           2   3.6851974864648665E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1258240929211434     
 Born           1   2.2005179548813387E-002
 Born           2   3.2597732836485749E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2586588317514815     
 Born           1   2.2005179548413401E-002
 Born           2   3.2597732834979467E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1075903257068018     
 Born           1   2.2005179548613536E-002
 Born           2   3.2597732831354769E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1328349442519261     
 Born           1   2.3848054240668191E-002
 Born           2   3.6851974861030175E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.171285322223753     
 Born           1   1.7300497570662956E-002
 Born           2   1.8407528674507518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.242030257805725     
 Born           1   2.4506295013631968E-002
 Born           2   3.7899441998883651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1391415183590836     
 Born           1   2.2613095658794460E-002
 Born           2   3.3524565969865408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1210960130358218     
 Born           1   2.2613095658544073E-002
 Born           2   3.3524565978188361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2855430394947316     
 Born           1   2.2613095658557937E-002
 Born           2   3.3524565975836272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1464015457717129     
 Born           1   2.4506295013605382E-002
 Born           2   3.7899442003521129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1669004931917488     
 Born           1   2.2613095658344590E-002
 Born           2   3.3524565977367965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2855430394956326     
 Born           1   2.2613095658568602E-002
 Born           2   3.3524565976740036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1669010727317253     
 Born           1   2.4506295013613729E-002
 Born           2   3.7899442007052471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1391415183583340     
 Born           1   2.2613095658740635E-002
 Born           2   3.3524565977585639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2855430394985068     
 Born           1   2.2613095658315902E-002
 Born           2   3.3524565968423080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1210960130562484     
 Born           1   2.2613095658509136E-002
 Born           2   3.3524565974250552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1464015457710539     
 Born           1   2.4506295013599227E-002
 Born           2   3.7899442013303655E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.38014304495999     
 Born           1   1.7300497570662956E-002
 Born           2   1.8407528674507518E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.242030257805725     
 Born           1   2.4506295013631968E-002
 Born           2   3.7899441998883651E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1391415183590836     
 Born           1   2.2613095658794460E-002
 Born           2   3.3524565969865408E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1210960130358218     
 Born           1   2.2613095658544073E-002
 Born           2   3.3524565978188361E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2855430394947316     
 Born           1   2.2613095658557937E-002
 Born           2   3.3524565975836272E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1464015457717129     
 Born           1   2.4506295013605382E-002
 Born           2   3.7899442003521129E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1669004931917488     
 Born           1   2.2613095658344590E-002
 Born           2   3.3524565977367965E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2855430394956326     
 Born           1   2.2613095658568602E-002
 Born           2   3.3524565976740036E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1669010727317253     
 Born           1   2.4506295013613729E-002
 Born           2   3.7899442007052471E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1391415183583340     
 Born           1   2.2613095658740635E-002
 Born           2   3.3524565977585639E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2855430394985068     
 Born           1   2.2613095658315902E-002
 Born           2   3.3524565968423080E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1210960130562484     
 Born           1   2.2613095658509136E-002
 Born           2   3.3524565974250552E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1464015457710539     
 Born           1   2.4506295013599227E-002
 Born           2   3.7899442013303655E-005
 end RHOVAL
10.11.2023 12:18:54:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:54:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71154903
          p =  0.74929500
          d =  9.54694861
          ns   9.54694861
          -------------------
          TOT 11.00488942
   ==========================
      2   s =  0.70895696
          p =  0.70719318
          d =  9.53973608
          ns   9.53973608
          -------------------
          TOT 10.95259801
   ==========================
      3   s =  0.70895655
          p =  0.70719270
          d =  9.53973158
          ns   9.53973158
          -------------------
          TOT 10.95259260
   ==========================
      4   s =  0.70895655
          p =  0.70719270
          d =  9.53973158
          ns   9.53973158
          -------------------
          TOT 10.95259260
   ==========================
      5   s =  0.70895655
          p =  0.70719270
          d =  9.53973158
          ns   9.53973158
          -------------------
          TOT 10.95259260
   ==========================
      6   s =  0.70895696
          p =  0.70719318
          d =  9.53973608
          ns   9.53973608
          -------------------
          TOT 10.95259801
   ==========================
      7   s =  0.70895655
          p =  0.70719270
          d =  9.53973158
          ns   9.53973158
          -------------------
          TOT 10.95259260
   ==========================
      8   s =  0.70895655
          p =  0.70719270
          d =  9.53973158
          ns   9.53973158
          -------------------
          TOT 10.95259260
   ==========================
      9   s =  0.70895696
          p =  0.70719318
          d =  9.53973608
          ns   9.53973608
          -------------------
          TOT 10.95259801
   ==========================
     10   s =  0.70895655
          p =  0.70719270
          d =  9.53973158
          ns   9.53973158
          -------------------
          TOT 10.95259260
   ==========================
     11   s =  0.70895655
          p =  0.70719270
          d =  9.53973158
          ns   9.53973158
          -------------------
          TOT 10.95259260
   ==========================
     12   s =  0.70895655
          p =  0.70719270
          d =  9.53973158
          ns   9.53973158
          -------------------
          TOT 10.95259260
   ==========================
     13   s =  0.70895696
          p =  0.70719318
          d =  9.53973608
          ns   9.53973608
          -------------------
          TOT 10.95259801

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

10.11.2023 12:18:54:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:18:54:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:18:54:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:54:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004889
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =     0.004889

  Atom    2 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047402

  Atom    3 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047407

  Atom    4 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047407

  Atom    5 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047407

  Atom    6 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047402

  Atom    7 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047407

  Atom    8 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047407

  Atom    9 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047402

  Atom   10 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047407

  Atom   11 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047407

  Atom   12 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047407

  Atom   13 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047402

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:18:54:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:54:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:54:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:54:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:18:54:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:54:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:54:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:54:  >>>>>>>>>>>>>>>>>>>>> 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 12:18:55:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:55:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:55:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:55:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:55:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:55:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.1176D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.9890D-06
      rms-error for atom  2 :v+ + v- =  6.0816D-06
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.2989D-06
      rms-error for atom  3 :v+ + v- =  4.7986D-06
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.1860D-06
      rms-error for atom  4 :v+ + v- =  4.7986D-06
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.1860D-06
      rms-error for atom  5 :v+ + v- =  4.7986D-06
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.1860D-06
      rms-error for atom  6 :v+ + v- =  6.0816D-06
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.2989D-06
      rms-error for atom  7 :v+ + v- =  4.7986D-06
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.1860D-06
      rms-error for atom  8 :v+ + v- =  4.7986D-06
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.1860D-06
      rms-error for atom  9 :v+ + v- =  6.0816D-06
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.2989D-06
      rms-error for atom 10 :v+ + v- =  4.7986D-06
      rms-error non spherical contribution for atom  10 :v+ + v- =  2.1860D-06
      rms-error for atom 11 :v+ + v- =  4.7986D-06
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.1860D-06
      rms-error for atom 12 :v+ + v- =  4.7986D-06
      rms-error non spherical contribution for atom  12 :v+ + v- =  2.1860D-06
      rms-error for atom 13 :v+ + v- =  6.0816D-06
      rms-error non spherical contribution for atom  13 :v+ + v- =  2.2989D-06
      ITERATION  10 average rms-error : v+ + v- =  6.3570D-06
10.11.2023 12:18:55:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:55:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):  10
      amj , ---> j=2,  9
          -8.25D-03 -2.53D-01  1.41D-02 -2.70D-02  3.61D-01  1.18D-01  2.55D-01
           4.21D+00
10.11.2023 12:18:55:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:55:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   3.2670367376112593E-012
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.3896368188081923E-012
 cutting pot. ispin           1 iatom           1 ilm           4 rms   3.8321947896523194E-013
 cutting pot. ispin           1 iatom           1 ilm           5 rms   4.7035911791658981E-013
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.6263584374170631E-013
 cutting pot. ispin           1 iatom           1 ilm           8 rms   3.2717419741514531E-013
 cutting pot. ispin           1 iatom           1 ilm           9 rms   4.0315575847786633E-013
 cutting pot. ispin           1 iatom           1 ilm          10 rms   3.7028918656082756E-013
 cutting pot. ispin           1 iatom           1 ilm          11 rms   7.1820276494175525E-015
 cutting pot. ispin           1 iatom           1 ilm          12 rms   2.6056692955225316E-013
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.5930484805918441E-013
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.9677720647790815E-014
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.5172561196379996E-014
 cutting pot. ispin           1 iatom           1 ilm          16 rms   3.8848317712402947E-014
 cutting pot. ispin           1 iatom           1 ilm          17 rms   4.4028027619461380E-015
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.3158141534505192E-014
 cutting pot. ispin           1 iatom           1 ilm          19 rms   5.8801946138747269E-014
 cutting pot. ispin           1 iatom           1 ilm          20 rms   3.0445517523613537E-014
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.3650240781019857E-014
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.2523625908169525E-013
 cutting pot. ispin           1 iatom           1 ilm          24 rms   3.5833099223865991E-014
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.3464797905654191E-012
 cutting pot. ispin           1 iatom           2 ilm           6 rms   3.3188600748532082E-013
 cutting pot. ispin           1 iatom           2 ilm           8 rms   9.3988336649974933E-014
 cutting pot. ispin           1 iatom           2 ilm           9 rms   4.2602272916731299E-014
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.2424484029571798E-014
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.6046765760351735E-013
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.8967469130658636E-014
 cutting pot. ispin           1 iatom           2 ilm          17 rms   1.1966124573462464E-014
 cutting pot. ispin           1 iatom           2 ilm          18 rms   3.7511217211539619E-014
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.9483337470812164E-014
 cutting pot. ispin           1 iatom           2 ilm          22 rms   8.9401888720290102E-015
 cutting pot. ispin           1 iatom           2 ilm          23 rms   7.7870377232788538E-014
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.3574721299831038E-014
 cutting pot. ispin           1 iatom           3 ilm           2 rms   9.0947737491366997E-013
 cutting pot. ispin           1 iatom           3 ilm           5 rms   3.6144068255709194E-013
 cutting pot. ispin           1 iatom           3 ilm           6 rms   2.0835655567887870E-013
 cutting pot. ispin           1 iatom           3 ilm          10 rms   9.4146529722092597E-014
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.8566154077998387E-014
 cutting pot. ispin           1 iatom           3 ilm          12 rms   5.3448423868037273E-014
 cutting pot. ispin           1 iatom           3 ilm          17 rms   5.7029341416986453E-015
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.3648944345239631E-014
 cutting pot. ispin           1 iatom           3 ilm          19 rms   3.8314368671720348E-014
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.2061934608439718E-014
 cutting pot. ispin           1 iatom           4 ilm           4 rms   2.5926170859036186E-013
 cutting pot. ispin           1 iatom           4 ilm           5 rms   4.4959617179830566E-014
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.8252570172781013E-013
 cutting pot. ispin           1 iatom           4 ilm          11 rms   7.2121458165452517E-015
 cutting pot. ispin           1 iatom           4 ilm          14 rms   9.5958939602151284E-014
 cutting pot. ispin           1 iatom           4 ilm          16 rms   2.5023086462767570E-014
 cutting pot. ispin           1 iatom           4 ilm          17 rms   3.7796303856392205E-015
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.7246553229550565E-014
 cutting pot. ispin           1 iatom           4 ilm          22 rms   9.6509816939449058E-015
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.3289719912804865E-014
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.4113247409309093E-012
 cutting pot. ispin           1 iatom           5 ilm           5 rms   4.0426010027010208E-013
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.7423012234896163E-014
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.5965043643169811E-013
 cutting pot. ispin           1 iatom           5 ilm          11 rms   1.1216986342869204E-014
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.1395362302860735E-013
 cutting pot. ispin           1 iatom           5 ilm          17 rms   6.6678919399052499E-015
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.6709381701965494E-014
 cutting pot. ispin           1 iatom           5 ilm          19 rms   5.3014038831022900E-014
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.1080826963640255E-014
 cutting pot. ispin           1 iatom           6 ilm           3 rms   8.6337610476795475E-013
 cutting pot. ispin           1 iatom           6 ilm           6 rms   3.4857247015084280E-013
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.3061227083009412E-013
 cutting pot. ispin           1 iatom           6 ilm           9 rms   6.4732540518175309E-013
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.2814416479095709E-014
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.0241535007800710E-013
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.3792573968796155E-013
 cutting pot. ispin           1 iatom           6 ilm          17 rms   8.7328655764036347E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.0292470559351299E-014
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.1092723905103346E-014
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.4763814277383424E-014
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.2450156313693089E-013
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.3376509403139163E-014
 cutting pot. ispin           1 iatom           7 ilm           4 rms   9.0070136810181581E-013
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.4176079614598628E-013
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.1607974380946282E-013
 cutting pot. ispin           1 iatom           7 ilm          11 rms   7.1077119842693887E-015
 cutting pot. ispin           1 iatom           7 ilm          14 rms   6.6670926612229413E-014
 cutting pot. ispin           1 iatom           7 ilm          16 rms   8.3804524936315644E-014
 cutting pot. ispin           1 iatom           7 ilm          17 rms   3.6203374699517379E-015
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.9288340231383591E-014
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.0483550505479390E-014
 cutting pot. ispin           1 iatom           7 ilm          24 rms   2.1220971193978977E-014
 cutting pot. ispin           1 iatom           8 ilm           4 rms   2.0325983797276660E-013
 cutting pot. ispin           1 iatom           8 ilm           5 rms   9.1226753815951655E-014
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.8937876603188991E-014
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.4737964403354596E-014
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.0895685761729045E-013
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.9475009994723131E-014
 cutting pot. ispin           1 iatom           8 ilm          17 rms   4.0780658102306720E-015
 cutting pot. ispin           1 iatom           8 ilm          19 rms   3.4869726503606447E-014
 cutting pot. ispin           1 iatom           8 ilm          22 rms   5.7334316625302566E-015
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.5289823400032499E-014
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.0175732064385278E-012
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.0755137819030906E-014
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.7003610250837487E-013
 cutting pot. ispin           1 iatom           9 ilm           9 rms   3.8217062817511419E-013
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.5457040649623312E-014
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.1574185965822652E-013
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.2721708920651884E-013
 cutting pot. ispin           1 iatom           9 ilm          17 rms   1.2413588928197342E-014
 cutting pot. ispin           1 iatom           9 ilm          18 rms   3.0474587026820289E-014
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.5892149789426014E-014
 cutting pot. ispin           1 iatom           9 ilm          22 rms   8.1265946148617830E-015
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.5659628970301385E-013
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.8594690139094553E-014
 cutting pot. ispin           1 iatom          10 ilm           2 rms   7.1667108977231597E-013
 cutting pot. ispin           1 iatom          10 ilm           5 rms   3.3643243980231805E-013
 cutting pot. ispin           1 iatom          10 ilm           6 rms   2.6128356282248423E-013
 cutting pot. ispin           1 iatom          10 ilm          10 rms   6.2513231661620843E-014
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.7583262781500934E-014
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.6985679744718797E-014
 cutting pot. ispin           1 iatom          10 ilm          17 rms   5.7635872655861906E-015
 cutting pot. ispin           1 iatom          10 ilm          18 rms   5.1219960150740176E-014
 cutting pot. ispin           1 iatom          10 ilm          19 rms   3.7114479292095649E-014
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.1758310843300108E-014
 cutting pot. ispin           1 iatom          11 ilm           4 rms   5.8945461154435821E-013
 cutting pot. ispin           1 iatom          11 ilm           5 rms   3.9357410787558429E-013
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.9514753761725510E-013
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.0344697732854583E-014
 cutting pot. ispin           1 iatom          11 ilm          14 rms   7.8549155474274256E-014
 cutting pot. ispin           1 iatom          11 ilm          16 rms   6.4398325622919193E-014
 cutting pot. ispin           1 iatom          11 ilm          17 rms   3.7044411097609441E-015
 cutting pot. ispin           1 iatom          11 ilm          19 rms   4.2971726367648143E-014
 cutting pot. ispin           1 iatom          11 ilm          22 rms   7.8090746436543536E-015
 cutting pot. ispin           1 iatom          11 ilm          24 rms   3.2121181637195513E-014
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.7619290800373296E-012
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.2807882067845242E-013
 cutting pot. ispin           1 iatom          12 ilm           6 rms   8.2591432144935873E-014
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.0500151790367039E-013
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.3482570428463656E-014
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.8233970377516607E-013
 cutting pot. ispin           1 iatom          12 ilm          17 rms   5.8940217915500635E-015
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.4160717400708377E-014
 cutting pot. ispin           1 iatom          12 ilm          19 rms   5.4075245504597591E-014
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.2426103442396113E-014
 cutting pot. ispin           1 iatom          13 ilm           3 rms   5.6131653153649388E-013
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.5027226262338064E-013
 cutting pot. ispin           1 iatom          13 ilm           8 rms   5.6115604702426130E-014
 cutting pot. ispin           1 iatom          13 ilm           9 rms   3.3852354107570764E-013
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.5685368994547964E-014
 cutting pot. ispin           1 iatom          13 ilm          13 rms   6.3491387547819343E-014
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.7050445042818451E-014
 cutting pot. ispin           1 iatom          13 ilm          17 rms   8.2513833045229007E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.8609286715343668E-014
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.1745124727447566E-014
 cutting pot. ispin           1 iatom          13 ilm          22 rms   2.5017789094648482E-014
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.3615176157551090E-013
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.9724349433209750E-014
10.11.2023 12:18:55:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:55:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:18:55:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:18:55:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.33891390 p =  -428.61261616

       valence  contribution :  s =    -0.29100556 p =    -0.20834269
                                d =    -1.84854682
                                ns      0.00087662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.29854851
                                   band energy per atom :   -2.3470184473

     coulomb  contribution :   0   1423.37044929  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00000871
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.37044059

     ex.-cor. contribution :   0   -130.08389919  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146193
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08243727

     eff. pot. contribution     :  -2704.45276541
     total double counting contribution                 :  -1411.16476209

   Total contribution of atom  1 = -3309.46331060
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30727015 p =  -428.54678410

       valence  contribution :  s =    -0.27767770 p =    -0.19175399
                                d =    -1.79169479
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11409153
                                   band energy per atom :   -2.2600372807

     coulomb  contribution :   0   1422.65617202  1     -0.00010444
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65606306

     ex.-cor. contribution :   0   -130.04653813  1     -0.00007417
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04498448

     eff. pot. contribution     :  -2703.91146321
     total double counting contribution                 :  -1411.30038463

   Total contribution of atom  2 = -3309.41447615
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30725534 p =  -428.54675740

       valence  contribution :  s =    -0.27767746 p =    -0.19175387
                                d =    -1.79168152
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11403639
                                   band energy per atom :   -2.2600236550

     coulomb  contribution :   0   1422.65569730  1     -0.00010443
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65558834

     ex.-cor. contribution :   0   -130.04651679  1     -0.00007417
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04496313

     eff. pot. contribution     :  -2703.91106209
     total double counting contribution                 :  -1411.30043687

   Total contribution of atom  3 = -3309.41447326
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30725534 p =  -428.54675740

       valence  contribution :  s =    -0.27767746 p =    -0.19175387
                                d =    -1.79168152
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11403639
                                   band energy per atom :   -2.2600236550

     coulomb  contribution :   0   1422.65569730  1     -0.00010443
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65558834

     ex.-cor. contribution :   0   -130.04651679  1     -0.00007417
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04496313

     eff. pot. contribution     :  -2703.91106209
     total double counting contribution                 :  -1411.30043687

   Total contribution of atom  4 = -3309.41447326
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30725534 p =  -428.54675740

       valence  contribution :  s =    -0.27767746 p =    -0.19175387
                                d =    -1.79168152
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11403639
                                   band energy per atom :   -2.2600236550

     coulomb  contribution :   0   1422.65569730  1     -0.00010443
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65558834

     ex.-cor. contribution :   0   -130.04651679  1     -0.00007417
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04496313

     eff. pot. contribution     :  -2703.91106209
     total double counting contribution                 :  -1411.30043687

   Total contribution of atom  5 = -3309.41447326
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30727015 p =  -428.54678410

       valence  contribution :  s =    -0.27767770 p =    -0.19175399
                                d =    -1.79169479
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11409153
                                   band energy per atom :   -2.2600372807

     coulomb  contribution :   0   1422.65617202  1     -0.00010444
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65606306

     ex.-cor. contribution :   0   -130.04653813  1     -0.00007417
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04498448

     eff. pot. contribution     :  -2703.91146321
     total double counting contribution                 :  -1411.30038463

   Total contribution of atom  6 = -3309.41447615
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30725534 p =  -428.54675740

       valence  contribution :  s =    -0.27767746 p =    -0.19175387
                                d =    -1.79168152
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11403639
                                   band energy per atom :   -2.2600236550

     coulomb  contribution :   0   1422.65569730  1     -0.00010443
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65558834

     ex.-cor. contribution :   0   -130.04651679  1     -0.00007417
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04496313

     eff. pot. contribution     :  -2703.91106209
     total double counting contribution                 :  -1411.30043687

   Total contribution of atom  7 = -3309.41447326
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30725534 p =  -428.54675740

       valence  contribution :  s =    -0.27767746 p =    -0.19175387
                                d =    -1.79168152
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11403639
                                   band energy per atom :   -2.2600236550

     coulomb  contribution :   0   1422.65569730  1     -0.00010443
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65558834

     ex.-cor. contribution :   0   -130.04651679  1     -0.00007417
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04496313

     eff. pot. contribution     :  -2703.91106209
     total double counting contribution                 :  -1411.30043687

   Total contribution of atom  8 = -3309.41447326
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30727015 p =  -428.54678410

       valence  contribution :  s =    -0.27767770 p =    -0.19175399
                                d =    -1.79169479
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11409153
                                   band energy per atom :   -2.2600372807

     coulomb  contribution :   0   1422.65617202  1     -0.00010444
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65606306

     ex.-cor. contribution :   0   -130.04653813  1     -0.00007417
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04498448

     eff. pot. contribution     :  -2703.91146321
     total double counting contribution                 :  -1411.30038463

   Total contribution of atom  9 = -3309.41447615
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30725534 p =  -428.54675740

       valence  contribution :  s =    -0.27767746 p =    -0.19175387
                                d =    -1.79168152
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11403639
                                   band energy per atom :   -2.2600236550

     coulomb  contribution :   0   1422.65569730  1     -0.00010443
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65558834

     ex.-cor. contribution :   0   -130.04651679  1     -0.00007417
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04496313

     eff. pot. contribution     :  -2703.91106209
     total double counting contribution                 :  -1411.30043687

   Total contribution of atom 10 = -3309.41447326
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30725534 p =  -428.54675740

       valence  contribution :  s =    -0.27767746 p =    -0.19175387
                                d =    -1.79168152
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11403639
                                   band energy per atom :   -2.2600236550

     coulomb  contribution :   0   1422.65569730  1     -0.00010443
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65558835

     ex.-cor. contribution :   0   -130.04651679  1     -0.00007417
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04496313

     eff. pot. contribution     :  -2703.91106209
     total double counting contribution                 :  -1411.30043687

   Total contribution of atom 11 = -3309.41447326
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30725534 p =  -428.54675740

       valence  contribution :  s =    -0.27767746 p =    -0.19175387
                                d =    -1.79168152
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11403639
                                   band energy per atom :   -2.2600236550

     coulomb  contribution :   0   1422.65569730  1     -0.00010443
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65558835

     ex.-cor. contribution :   0   -130.04651679  1     -0.00007417
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04496313

     eff. pot. contribution     :  -2703.91106209
     total double counting contribution                 :  -1411.30043687

   Total contribution of atom 12 = -3309.41447326
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30727015 p =  -428.54678410

       valence  contribution :  s =    -0.27767770 p =    -0.19175399
                                d =    -1.79169479
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11409153
                                   band energy per atom :   -2.2600372807

     coulomb  contribution :   0   1422.65617202  1     -0.00010444
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65606306

     ex.-cor. contribution :   0   -130.04653813  1     -0.00007417
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04498448

     eff. pot. contribution     :  -2703.91146321
     total double counting contribution                 :  -1411.30038463

   Total contribution of atom 13 = -3309.41447615
                                   sum of band energies :  -29.4673568104
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43700133
                                eV  :  -585354.67335267
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:18:55:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           11
10.11.2023 12:18:55:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1061.8739472223110     
 Born           1   1.2396973281906819E-002
 Born           2   1.0019319442955249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1972294498923315     
 Born           1   1.7733990296070659E-002
 Born           2   2.0460795419723238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6047933235585776     
 Born           1   1.6263164195914274E-002
 Born           2   1.8066093892746723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6047941399617405     
 Born           1   1.6263164195844056E-002
 Born           2   1.8066093891933372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2087251590455796     
 Born           1   1.6263164195946225E-002
 Born           2   1.8066093897468342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6047866056511308     
 Born           1   1.7733990296074267E-002
 Born           2   2.0460795409953845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2087394143093730     
 Born           1   1.6263164195835129E-002
 Born           2   1.8066093889768284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2087402307125128     
 Born           1   1.6263164195825203E-002
 Born           2   1.8066093895505116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2087394124007282     
 Born           1   1.7733990296077411E-002
 Born           2   2.0460795399927137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6047933235534444     
 Born           1   1.6263164195941870E-002
 Born           2   1.8066093892859917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2087251590369368     
 Born           1   1.6263164195815572E-002
 Born           2   1.8066093902740353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6047941399285719     
 Born           1   1.6263164195915621E-002
 Born           2   1.8066093876113344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6047866056459159     
 Born           1   1.7733990296079818E-002
 Born           2   2.0460795399818127E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8775778327652     
 Born           1   1.2396973281906819E-002
 Born           2   1.0019319442955249E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6044718889190106     
 Born           1   1.7733990296070659E-002
 Born           2   2.0460795419723238E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6047933235585776     
 Born           1   1.6263164195914274E-002
 Born           2   1.8066093892746723E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6047941399617405     
 Born           1   1.6263164195844056E-002
 Born           2   1.8066093891933372E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2087251590455796     
 Born           1   1.6263164195946225E-002
 Born           2   1.8066093897468342E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6047866056511308     
 Born           1   1.7733990296074267E-002
 Born           2   2.0460795409953845E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2087394143093730     
 Born           1   1.6263164195835129E-002
 Born           2   1.8066093889768284E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2087402307125128     
 Born           1   1.6263164195825203E-002
 Born           2   1.8066093895505116E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2087394124007282     
 Born           1   1.7733990296077411E-002
 Born           2   2.0460795399927137E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6047933235534444     
 Born           1   1.6263164195941870E-002
 Born           2   1.8066093892859917E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2087251590369368     
 Born           1   1.6263164195815572E-002
 Born           2   1.8066093902740353E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6047941399285719     
 Born           1   1.6263164195915621E-002
 Born           2   1.8066093876113344E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6047866056459159     
 Born           1   1.7733990296079818E-002
 Born           2   2.0460795399818127E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.336071861359699     
 Born           1   1.2269710849549637E-002
 Born           2   9.8971416403266328E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1281938044360675     
 Born           1   1.7560346429729388E-002
 Born           2   2.0227211351467043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5986006529862538     
 Born           1   1.6103262109470426E-002
 Born           2   1.7859082743418331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5986014648824196     
 Born           1   1.6103262109384557E-002
 Born           2   1.7859082740416392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1963424649705052     
 Born           1   1.6103262109470131E-002
 Born           2   1.7859082739156346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5985939490325394     
 Born           1   1.7560346429710067E-002
 Born           2   2.0227211350467280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1963566878086063     
 Born           1   1.6103262109375162E-002
 Born           2   1.7859082766852562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1963574997047388     
 Born           1   1.6103262109374770E-002
 Born           2   1.7859082739499791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1963566859063270     
 Born           1   1.7560346429694135E-002
 Born           2   2.0227211356321647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5986006529811383     
 Born           1   1.6103262109481941E-002
 Born           2   1.7859082727521962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1963424649618926     
 Born           1   1.6103262109387666E-002
 Born           2   1.7859082727754371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5986014648493558     
 Born           1   1.6103262109471883E-002
 Born           2   1.7859082745048667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5985939490273431     
 Born           1   1.7560346429719566E-002
 Born           2   2.0227211355161052E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8449737316641     
 Born           1   1.2269710849549637E-002
 Born           2   9.8971416403266328E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5318364157161755     
 Born           1   1.7560346429729388E-002
 Born           2   2.0227211351467043E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5986006529862538     
 Born           1   1.6103262109470426E-002
 Born           2   1.7859082743418331E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5986014648824196     
 Born           1   1.6103262109384557E-002
 Born           2   1.7859082740416392E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1963424649705052     
 Born           1   1.6103262109470131E-002
 Born           2   1.7859082739156346E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5985939490325394     
 Born           1   1.7560346429710067E-002
 Born           2   2.0227211350467280E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1963566878086063     
 Born           1   1.6103262109375162E-002
 Born           2   1.7859082766852562E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1963574997047388     
 Born           1   1.6103262109374770E-002
 Born           2   1.7859082739499791E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1963566859063270     
 Born           1   1.7560346429694135E-002
 Born           2   2.0227211356321647E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5986006529811383     
 Born           1   1.6103262109481941E-002
 Born           2   1.7859082727521962E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1963424649618926     
 Born           1   1.6103262109387666E-002
 Born           2   1.7859082727754371E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5986014648493558     
 Born           1   1.6103262109471883E-002
 Born           2   1.7859082745048667E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5985939490273431     
 Born           1   1.7560346429719566E-002
 Born           2   2.0227211355161052E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.018268790002153     
 Born           1   1.2008425282764109E-002
 Born           2   9.6570480698649500E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9856288815229184     
 Born           1   1.7200711998817793E-002
 Born           2   1.9758110679261122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5862136138063607     
 Born           1   1.5772421403885285E-002
 Born           2   1.7443992381234970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5862144166238203     
 Born           1   1.5772421403801969E-002
 Born           2   1.7443992353512151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1715734519171423     
 Born           1   1.5772421403880129E-002
 Born           2   1.7443992397842958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5862069378373782     
 Born           1   1.7200711998831861E-002
 Born           2   1.9758110676930358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1715876096864024     
 Born           1   1.5772421403798823E-002
 Born           2   1.7443992388755081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1715884125037892     
 Born           1   1.5772421403791554E-002
 Born           2   1.7443992373810296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1715876077952272     
 Born           1   1.7200711998822338E-002
 Born           2   1.9758110684988962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5862136138012835     
 Born           1   1.5772421403883068E-002
 Born           2   1.7443992368910891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1715734519085750     
 Born           1   1.5772421403800925E-002
 Born           2   1.7443992370358128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5862144165909782     
 Born           1   1.5772421403875695E-002
 Born           2   1.7443992371969436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5862069378322081     
 Born           1   1.7200711998800796E-002
 Born           2   1.9758110687850209E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2556201491961     
 Born           1   1.2008425282764109E-002
 Born           2   9.6570480698649500E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3819636907647199     
 Born           1   1.7200711998817793E-002
 Born           2   1.9758110679261122E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5862136138063607     
 Born           1   1.5772421403885285E-002
 Born           2   1.7443992381234970E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5862144166238203     
 Born           1   1.5772421403801969E-002
 Born           2   1.7443992353512151E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1715734519171423     
 Born           1   1.5772421403880129E-002
 Born           2   1.7443992397842958E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5862069378373782     
 Born           1   1.7200711998831861E-002
 Born           2   1.9758110676930358E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1715876096864024     
 Born           1   1.5772421403798823E-002
 Born           2   1.7443992388755081E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1715884125037892     
 Born           1   1.5772421403791554E-002
 Born           2   1.7443992373810296E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1715876077952272     
 Born           1   1.7200711998822338E-002
 Born           2   1.9758110684988962E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5862136138012835     
 Born           1   1.5772421403883068E-002
 Born           2   1.7443992368910891E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1715734519085750     
 Born           1   1.5772421403800925E-002
 Born           2   1.7443992370358128E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5862144165909782     
 Born           1   1.5772421403875695E-002
 Born           2   1.7443992371969436E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5862069378322081     
 Born           1   1.7200711998800796E-002
 Born           2   1.9758110687850209E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.805101471931980     
 Born           1   1.1916649301070666E-002
 Born           2   9.5750223134351528E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9369244580285749     
 Born           1   1.7073646747574271E-002
 Born           2   1.9596907063669750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5800102486099070     
 Born           1   1.5655601013293753E-002
 Born           2   1.7301398967463236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5800110477043616     
 Born           1   1.5655601013207593E-002
 Born           2   1.7301398965431681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1591690042886160     
 Born           1   1.5655601013276784E-002
 Born           2   1.7301398976822482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5800035869667899     
 Born           1   1.7073646747539129E-002
 Born           2   1.9596907082715269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1591831296769177     
 Born           1   1.5655601013209966E-002
 Born           2   1.7301398992858571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1591839287712871     
 Born           1   1.5655601013195287E-002
 Born           2   1.7301398988067461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1591831277886309     
 Born           1   1.7073646747543116E-002
 Born           2   1.9596907093545134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5800102486048382     
 Born           1   1.5655601013286974E-002
 Born           2   1.7301398975069175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1591690042800726     
 Born           1   1.5655601013194884E-002
 Born           2   1.7301398997494433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5800110476716136     
 Born           1   1.5655601013301827E-002
 Born           2   1.7301398960081296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5800035869616327     
 Born           1   1.7073646747554440E-002
 Born           2   1.9596907083116173E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4314021711098     
 Born           1   1.1916649301070666E-002
 Born           2   9.5750223134351528E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3305094527080303     
 Born           1   1.7073646747574271E-002
 Born           2   1.9596907063669750E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5800102486099070     
 Born           1   1.5655601013293753E-002
 Born           2   1.7301398967463236E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5800110477043616     
 Born           1   1.5655601013207593E-002
 Born           2   1.7301398965431681E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1591690042886160     
 Born           1   1.5655601013276784E-002
 Born           2   1.7301398976822482E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5800035869667899     
 Born           1   1.7073646747539129E-002
 Born           2   1.9596907082715269E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1591831296769177     
 Born           1   1.5655601013209966E-002
 Born           2   1.7301398992858571E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1591839287712871     
 Born           1   1.5655601013195287E-002
 Born           2   1.7301398988067461E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1591831277886309     
 Born           1   1.7073646747543116E-002
 Born           2   1.9596907093545134E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5800102486048382     
 Born           1   1.5655601013286974E-002
 Born           2   1.7301398975069175E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1591690042800726     
 Born           1   1.5655601013194884E-002
 Born           2   1.7301398997494433E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5800110476716136     
 Born           1   1.5655601013301827E-002
 Born           2   1.7301398960081296E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5800035869616327     
 Born           1   1.7073646747554440E-002
 Born           2   1.9596907083116173E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.5800102486065875     
 Born           1   1.1939966799060604E-002
 Born           2   9.6029164647948536E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9503147584052107     
 Born           1   1.7103857625851076E-002
 Born           2   1.9651427975835542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5721557038840674     
 Born           1   1.5683597169209008E-002
 Born           2   1.7349628003342128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5721565008310039     
 Born           1   1.5683597169140598E-002
 Born           2   1.7349627976866315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1434620102130371     
 Born           1   1.5683597169220870E-002
 Born           2   1.7349628000632836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5721490612031466     
 Born           1   1.7103857625820416E-002
 Born           2   1.9651427975929085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1434760955339796     
 Born           1   1.5683597169124167E-002
 Born           2   1.7349627992894272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1434768924808179     
 Born           1   1.5683597169108957E-002
 Born           2   1.7349627974237338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1434760936415858     
 Born           1   1.7103857625801928E-002
 Born           2   1.9651428004751577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5721557038790128     
 Born           1   1.5683597169216232E-002
 Born           2   1.7349628011867464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1434620102045194     
 Born           1   1.5683597169116489E-002
 Born           2   1.7349627984308634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5721565007983425     
 Born           1   1.5683597169189378E-002
 Born           2   1.7349627995855912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5721490611980071     
 Born           1   1.7103857625838149E-002
 Born           2   1.9651427992496209E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6600568485503     
 Born           1   1.1939966799060604E-002
 Born           2   9.6029164647948536E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3433068076186210     
 Born           1   1.7103857625851076E-002
 Born           2   1.9651427975835542E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5721557038840674     
 Born           1   1.5683597169209008E-002
 Born           2   1.7349628003342128E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5721565008310039     
 Born           1   1.5683597169140598E-002
 Born           2   1.7349627976866315E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1434620102130371     
 Born           1   1.5683597169220870E-002
 Born           2   1.7349628000632836E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5721490612031466     
 Born           1   1.7103857625820416E-002
 Born           2   1.9651427975929085E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1434760955339796     
 Born           1   1.5683597169124167E-002
 Born           2   1.7349627992894272E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1434768924808179     
 Born           1   1.5683597169108957E-002
 Born           2   1.7349627974237338E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1434760936415858     
 Born           1   1.7103857625801928E-002
 Born           2   1.9651428004751577E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5721557038790128     
 Born           1   1.5683597169216232E-002
 Born           2   1.7349628011867464E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1434620102045194     
 Born           1   1.5683597169116489E-002
 Born           2   1.7349627984308634E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5721565007983425     
 Born           1   1.5683597169189378E-002
 Born           2   1.7349627995855912E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5721490611980071     
 Born           1   1.7103857625838149E-002
 Born           2   1.9651427992496209E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9529287298823306     
 Born           1   1.1982682785280174E-002
 Born           2   9.6538132345836126E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9747994915416598     
 Born           1   1.7159270747519474E-002
 Born           2   1.9750925862945243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5581921664119052     
 Born           1   1.5734940322063330E-002
 Born           2   1.7437642694452070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5581929595505311     
 Born           1   1.5734940321980945E-002
 Born           2   1.7437642678693042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1155386596861776     
 Born           1   1.5734940322090010E-002
 Born           2   1.7437642689627539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5581855574529588     
 Born           1   1.7159270747493831E-002
 Born           2   1.9750925872262046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1155526737628811     
 Born           1   1.5734940321977083E-002
 Born           2   1.7437642710035352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1155534669014040     
 Born           1   1.5734940321966099E-002
 Born           2   1.7437642692531077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1155526718632460     
 Born           1   1.7159270747525421E-002
 Born           2   1.9750925860126717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5581921664068790     
 Born           1   1.5734940322051954E-002
 Born           2   1.7437642685310680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1155386596777097     
 Born           1   1.5734940321966605E-002
 Born           2   1.7437642721937296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5581929595180197     
 Born           1   1.5734940322029010E-002
 Born           2   1.7437642693293657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5581855574478451     
 Born           1   1.7159270747514568E-002
 Born           2   1.9750925862664296E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7481033338286     
 Born           1   1.1982682785280174E-002
 Born           2   9.6538132345836126E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3667267132683456     
 Born           1   1.7159270747519474E-002
 Born           2   1.9750925862945243E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5581921664119052     
 Born           1   1.5734940322063330E-002
 Born           2   1.7437642694452070E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5581929595505311     
 Born           1   1.5734940321980945E-002
 Born           2   1.7437642678693042E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1155386596861776     
 Born           1   1.5734940322090010E-002
 Born           2   1.7437642689627539E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5581855574529588     
 Born           1   1.7159270747493831E-002
 Born           2   1.9750925872262046E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1155526737628811     
 Born           1   1.5734940321977083E-002
 Born           2   1.7437642710035352E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1155534669014040     
 Born           1   1.5734940321966099E-002
 Born           2   1.7437642692531077E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1155526718632460     
 Born           1   1.7159270747525421E-002
 Born           2   1.9750925860126717E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5581921664068790     
 Born           1   1.5734940322051954E-002
 Born           2   1.7437642685310680E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1155386596777097     
 Born           1   1.5734940321966605E-002
 Born           2   1.7437642721937296E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5581929595180197     
 Born           1   1.5734940322029010E-002
 Born           2   1.7437642693293657E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5581855574478451     
 Born           1   1.7159270747514568E-002
 Born           2   1.9750925862664296E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7955569475478272     
 Born           1   1.2046130674626954E-002
 Born           2   9.7289604620983264E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0110675677403691     
 Born           1   1.7241731264848195E-002
 Born           2   1.9897868166462524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5383977073376331     
 Born           1   1.5811327196089034E-002
 Born           2   1.7567624372644210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5383984950989782     
 Born           1   1.5811327196027843E-002
 Born           2   1.7567624343199990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0759550196137546     
 Born           1   1.5811327196106641E-002
 Born           2   1.7567624348390025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5383911462081192     
 Born           1   1.7241731264857549E-002
 Born           2   1.9897868162788366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0759689326656039     
 Born           1   1.5811327196023753E-002
 Born           2   1.7567624348271135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0759697204268273     
 Born           1   1.5811327196038154E-002
 Born           2   1.7567624329789988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0759689307557823     
 Born           1   1.7241731264836333E-002
 Born           2   1.9897868153293336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5383977073326411     
 Born           1   1.5811327196122438E-002
 Born           2   1.7567624337698890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0759550196053471     
 Born           1   1.5811327196033127E-002
 Born           2   1.7567624341872201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5383984950666867     
 Born           1   1.5811327196122209E-002
 Born           2   1.7567624327365183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5383911462030397     
 Born           1   1.7241731264843213E-002
 Born           2   1.9897868164394079E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8189067156688     
 Born           1   1.2046130674626954E-002
 Born           2   9.7289604620983264E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4014598897604165     
 Born           1   1.7241731264848195E-002
 Born           2   1.9897868166462524E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5383977073376331     
 Born           1   1.5811327196089034E-002
 Born           2   1.7567624372644210E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5383984950989782     
 Born           1   1.5811327196027843E-002
 Born           2   1.7567624343199990E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0759550196137546     
 Born           1   1.5811327196106641E-002
 Born           2   1.7567624348390025E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5383911462081192     
 Born           1   1.7241731264857549E-002
 Born           2   1.9897868162788366E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0759689326656039     
 Born           1   1.5811327196023753E-002
 Born           2   1.7567624348271135E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0759697204268273     
 Born           1   1.5811327196038154E-002
 Born           2   1.7567624329789988E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0759689307557823     
 Born           1   1.7241731264836333E-002
 Born           2   1.9897868153293336E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5383977073326411     
 Born           1   1.5811327196122438E-002
 Born           2   1.7567624337698890E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0759550196053471     
 Born           1   1.5811327196033127E-002
 Born           2   1.7567624341872201E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5383984950666867     
 Born           1   1.5811327196122209E-002
 Born           2   1.7567624327365183E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5383911462030397     
 Born           1   1.7241731264843213E-002
 Born           2   1.9897868164394079E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5207518388061061     
 Born           1   1.2132249398060208E-002
 Born           2   9.8301787579647708E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0601221280769444     
 Born           1   1.7353919681141517E-002
 Born           2   2.0095852775918311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131656052854074     
 Born           1   1.5915222859592466E-002
 Born           2   1.7742753686905221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131663862297438     
 Born           1   1.5915222859478821E-002
 Born           2   1.7742753701476627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0254975405031965     
 Born           1   1.5915222859577725E-002
 Born           2   1.7742753685472435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131591051685427     
 Born           1   1.7353919681107811E-002
 Born           2   2.0095852773551745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0255113247269305     
 Born           1   1.5915222859489864E-002
 Born           2   1.7742753688964551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0255121056711296     
 Born           1   1.5915222859470637E-002
 Born           2   1.7742753698287948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0255113228042836     
 Born           1   1.7353919681104970E-002
 Born           2   2.0095852795100799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131656052804572     
 Born           1   1.5915222859583741E-002
 Born           2   1.7742753690814665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0254975404948610     
 Born           1   1.5915222859496550E-002
 Born           2   1.7742753690020276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131663861977285     
 Born           1   1.5915222859611049E-002
 Born           2   1.7742753679319296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131591051635089     
 Born           1   1.7353919681123379E-002
 Born           2   2.0095852774343809E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0473617152807     
 Born           1   1.2132249398060208E-002
 Born           2   9.8301787579647708E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4485094439867439     
 Born           1   1.7353919681141517E-002
 Born           2   2.0095852775918311E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5131656052854074     
 Born           1   1.5915222859592466E-002
 Born           2   1.7742753686905221E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5131663862297438     
 Born           1   1.5915222859478821E-002
 Born           2   1.7742753701476627E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0254975405031965     
 Born           1   1.5915222859577725E-002
 Born           2   1.7742753685472435E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5131591051685427     
 Born           1   1.7353919681107811E-002
 Born           2   2.0095852773551745E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0255113247269305     
 Born           1   1.5915222859489864E-002
 Born           2   1.7742753688964551E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0255121056711296     
 Born           1   1.5915222859470637E-002
 Born           2   1.7742753698287948E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0255113228042836     
 Born           1   1.7353919681104970E-002
 Born           2   2.0095852795100799E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5131656052804572     
 Born           1   1.5915222859583741E-002
 Born           2   1.7742753690814665E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0254975404948610     
 Born           1   1.5915222859496550E-002
 Born           2   1.7742753690020276E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5131663861977285     
 Born           1   1.5915222859611049E-002
 Born           2   1.7742753679319296E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5131591051635089     
 Born           1   1.7353919681123379E-002
 Born           2   2.0095852774343809E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.014827454784371     
 Born           1   1.2243616954628564E-002
 Born           2   9.9599054328446658E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1232965962609383     
 Born           1   1.7499393673491851E-002
 Born           2   2.0349692100626929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4829880165934632     
 Born           1   1.6049899589796232E-002
 Born           2   1.7967285118233869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4829887894416740     
 Born           1   1.6049899589730986E-002
 Born           2   1.7967285101030697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9651504012699021     
 Born           1   1.6049899589798002E-002
 Born           2   1.7967285107529405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4829815895133951     
 Born           1   1.7499393673500351E-002
 Born           2   2.0349692088812937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9651640313406400     
 Born           1   1.6049899589730712E-002
 Born           2   1.7967285100926878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9651648041886975     
 Born           1   1.6049899589713486E-002
 Born           2   1.7967285087243169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9651640294028843     
 Born           1   1.7499393673457674E-002
 Born           2   2.0349692110928496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4829880165885676     
 Born           1   1.6049899589786920E-002
 Born           2   1.7967285124751177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9651504012616661     
 Born           1   1.6049899589704514E-002
 Born           2   1.7967285118147966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4829887894099913     
 Born           1   1.6049899589804809E-002
 Born           2   1.7967285109289651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4829815895084151     
 Born           1   1.7499393673482452E-002
 Born           2   2.0349692106938151E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6539715227138     
 Born           1   1.2243616954628564E-002
 Born           2   9.9599054328446658E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5092030284217026     
 Born           1   1.7499393673491851E-002
 Born           2   2.0349692100626929E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4829880165934632     
 Born           1   1.6049899589796232E-002
 Born           2   1.7967285118233869E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4829887894416740     
 Born           1   1.6049899589730986E-002
 Born           2   1.7967285101030697E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9651504012699021     
 Born           1   1.6049899589798002E-002
 Born           2   1.7967285107529405E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4829815895133951     
 Born           1   1.7499393673500351E-002
 Born           2   2.0349692088812937E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9651640313406400     
 Born           1   1.6049899589730712E-002
 Born           2   1.7967285100926878E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9651648041886975     
 Born           1   1.6049899589713486E-002
 Born           2   1.7967285087243169E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9651640294028843     
 Born           1   1.7499393673457674E-002
 Born           2   2.0349692110928496E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4829880165885676     
 Born           1   1.6049899589786920E-002
 Born           2   1.7967285124751177E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9651504012616661     
 Born           1   1.6049899589704514E-002
 Born           2   1.7967285118147966E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4829887894099913     
 Born           1   1.6049899589804809E-002
 Born           2   1.7967285109289651E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4829815895084151     
 Born           1   1.7499393673482452E-002
 Born           2   2.0349692106938151E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.226299959826376     
 Born           1   1.2383482916110708E-002
 Born           2   1.0121239072935480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2022610208069056     
 Born           1   1.7682627885235627E-002
 Born           2   2.0665498051349311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4484371301874059     
 Born           1   1.6219473925749593E-002
 Born           2   1.8246622039666735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4484378938446456     
 Born           1   1.6219473925664345E-002
 Born           2   1.8246622034758481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8960578241275687     
 Born           1   1.6219473925754773E-002
 Born           2   1.8246622040167535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4484307868167363     
 Born           1   1.7682627885211279E-002
 Born           2   2.0665498046305663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8960712776073523     
 Born           1   1.6219473925644240E-002
 Born           2   1.8246622054572570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8960720412644152     
 Born           1   1.6219473925642554E-002
 Born           2   1.8246622045446105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8960712756525862     
 Born           1   1.7682627885216792E-002
 Born           2   2.0665498040869006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4484371301825703     
 Born           1   1.6219473925741711E-002
 Born           2   1.8246622055948077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8960578241194366     
 Born           1   1.6219473925658250E-002
 Born           2   1.8246622026334409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4484378938133404     
 Born           1   1.6219473925729318E-002
 Born           2   1.8246622025874471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4484307868118225     
 Born           1   1.7682627885221493E-002
 Born           2   2.0665498035554064E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.8983592468321     
 Born           1   1.2383482916110708E-002
 Born           2   1.0121239072935480E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5851934817098225     
 Born           1   1.7682627885235627E-002
 Born           2   2.0665498051349311E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4484371301874059     
 Born           1   1.6219473925749593E-002
 Born           2   1.8246622039666735E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4484378938446456     
 Born           1   1.6219473925664345E-002
 Born           2   1.8246622034758481E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8960578241275687     
 Born           1   1.6219473925754773E-002
 Born           2   1.8246622040167535E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4484307868167363     
 Born           1   1.7682627885211279E-002
 Born           2   2.0665498046305663E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8960712776073523     
 Born           1   1.6219473925644240E-002
 Born           2   1.8246622054572570E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8960720412644152     
 Born           1   1.6219473925642554E-002
 Born           2   1.8246622045446105E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8960712756525862     
 Born           1   1.7682627885216792E-002
 Born           2   2.0665498040869006E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4484371301825703     
 Born           1   1.6219473925741711E-002
 Born           2   1.8246622055948077E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8960578241194366     
 Born           1   1.6219473925658250E-002
 Born           2   1.8246622026334409E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4484378938133404     
 Born           1   1.6219473925729318E-002
 Born           2   1.8246622025874471E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4484307868118225     
 Born           1   1.7682627885221493E-002
 Born           2   2.0665498035554064E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.129773787608073     
 Born           1   1.2555801628944799E-002
 Born           2   1.0317989351622530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2990084512307112     
 Born           1   1.7909053721939846E-002
 Born           2   2.1050775797873801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4101408089815570     
 Born           1   1.6428943844528508E-002
 Born           2   1.8587399970108520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4101415625498936     
 Born           1   1.6428943844434333E-002
 Born           2   1.8587399948909894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8194753642917316     
 Born           1   1.6428943844550899E-002
 Born           2   1.8587399953371810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4101345585037235     
 Born           1   1.7909053721915306E-002
 Born           2   2.1050775806872164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8194886219173911     
 Born           1   1.6428943844441022E-002
 Born           2   1.8587399937737238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8194893754855146     
 Born           1   1.6428943844447264E-002
 Born           2   1.8587399943108349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8194886199441358     
 Born           1   1.7909053721925729E-002
 Born           2   2.1050775801010625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4101408089767942     
 Born           1   1.6428943844538548E-002
 Born           2   1.8587399945549003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8194753642837318     
 Born           1   1.6428943844440682E-002
 Born           2   1.8587399944553346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4101415625190077     
 Born           1   1.6428943844555441E-002
 Born           2   1.8587399931762142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4101345584988807     
 Born           1   1.7909053721936182E-002
 Born           2   2.1050775790698202E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0715163742630     
 Born           1   1.2555801628944799E-002
 Born           2   1.0317989351622530E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6784366654072977     
 Born           1   1.7909053721939846E-002
 Born           2   2.1050775797873801E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4101408089815570     
 Born           1   1.6428943844528508E-002
 Born           2   1.8587399970108520E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4101415625498936     
 Born           1   1.6428943844434333E-002
 Born           2   1.8587399948909894E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8194753642917316     
 Born           1   1.6428943844550899E-002
 Born           2   1.8587399953371810E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4101345585037235     
 Born           1   1.7909053721915306E-002
 Born           2   2.1050775806872164E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8194886219173911     
 Born           1   1.6428943844441022E-002
 Born           2   1.8587399937737238E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8194893754855146     
 Born           1   1.6428943844447264E-002
 Born           2   1.8587399943108349E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8194886199441358     
 Born           1   1.7909053721925729E-002
 Born           2   2.1050775801010625E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4101408089767942     
 Born           1   1.6428943844538548E-002
 Born           2   1.8587399945549003E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8194753642837318     
 Born           1   1.6428943844440682E-002
 Born           2   1.8587399944553346E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4101415625190077     
 Born           1   1.6428943844555441E-002
 Born           2   1.8587399931762142E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4101345584988807     
 Born           1   1.7909053721936182E-002
 Born           2   2.1050775790698202E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.723164696685934     
 Born           1   1.2765258005981465E-002
 Born           2   1.0554724003520616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4157949101781151     
 Born           1   1.8185088282748164E-002
 Born           2   2.1514512896228091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3687506484139940     
 Born           1   1.6684216082621169E-002
 Born           2   1.8997565155361038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3687513911890599     
 Born           1   1.6684216082522792E-002
 Born           2   1.8997565170838448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7367060365052041     
 Born           1   1.6684216082643293E-002
 Born           2   1.8997565147951828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3687444984576338     
 Born           1   1.8185088282748462E-002
 Born           2   2.1514512905323415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7367190823162417     
 Born           1   1.6684216082540507E-002
 Born           2   1.8997565145090957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7367198250910656     
 Born           1   1.6684216082544782E-002
 Born           2   1.8997565135819121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7367190803234482     
 Born           1   1.8185088282749125E-002
 Born           2   2.1514512894087699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3687506484092991     
 Born           1   1.6684216082629960E-002
 Born           2   1.8997565145676138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7367060364973304     
 Born           1   1.6684216082535643E-002
 Born           2   1.8997565151768934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3687513911586264     
 Born           1   1.6684216082636077E-002
 Born           2   1.8997565136773195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3687444984528612     
 Born           1   1.8185088282747987E-002
 Born           2   2.1514512904698993E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4866090226033     
 Born           1   1.2765258005981465E-002
 Born           2   1.0554724003520616E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7911187149534946     
 Born           1   1.8185088282748164E-002
 Born           2   2.1514512896228091E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3687506484139940     
 Born           1   1.6684216082621169E-002
 Born           2   1.8997565155361038E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3687513911890599     
 Born           1   1.6684216082522792E-002
 Born           2   1.8997565170838448E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7367060365052041     
 Born           1   1.6684216082643293E-002
 Born           2   1.8997565147951828E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3687444984576338     
 Born           1   1.8185088282748462E-002
 Born           2   2.1514512905323415E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7367190823162417     
 Born           1   1.6684216082540507E-002
 Born           2   1.8997565145090957E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7367198250910656     
 Born           1   1.6684216082544782E-002
 Born           2   1.8997565135819121E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7367190803234482     
 Born           1   1.8185088282749125E-002
 Born           2   2.1514512894087699E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3687506484092991     
 Born           1   1.6684216082629960E-002
 Born           2   1.8997565145676138E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7367060364973304     
 Born           1   1.6684216082535643E-002
 Born           2   1.8997565151768934E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3687513911586264     
 Born           1   1.6684216082636077E-002
 Born           2   1.8997565136773195E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3687444984528612     
 Born           1   1.8185088282747987E-002
 Born           2   2.1514512904698993E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.031415364312757     
 Born           1   1.3017269709473374E-002
 Born           2   1.0836799706591778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5549824995143977     
 Born           1   1.8518130877204674E-002
 Born           2   2.2067235566861249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3248989484230189     
 Born           1   1.6992103795766052E-002
 Born           2   1.9486424908334510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3248996798669408     
 Born           1   1.6992103795662867E-002
 Born           2   1.9486424916266977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6490142723291301     
 Born           1   1.6992103795750866E-002
 Born           2   1.9486424936479422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3248929050934248     
 Born           1   1.8518130877216425E-002
 Born           2   2.2067235556341692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6490270935777289     
 Born           1   1.6992103795668578E-002
 Born           2   1.9486424921758386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6490278250213715     
 Born           1   1.6992103795645173E-002
 Born           2   1.9486424913507567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6490270915647836     
 Born           1   1.8518130877230761E-002
 Born           2   2.2067235528767761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3248989484184031     
 Born           1   1.6992103795737533E-002
 Born           2   1.9486424922685833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6490142723213914     
 Born           1   1.6992103795692683E-002
 Born           2   1.9486424908589155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3248996798369843     
 Born           1   1.6992103795752500E-002
 Born           2   1.9486424941350756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3248929050887290     
 Born           1   1.8518130877228537E-002
 Born           2   2.2067235552841562E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4679210145837     
 Born           1   1.3017269709473374E-002
 Born           2   1.0836799706591778E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9254803357854087     
 Born           1   1.8518130877204674E-002
 Born           2   2.2067235566861249E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3248989484230189     
 Born           1   1.6992103795766052E-002
 Born           2   1.9486424908334510E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3248996798669408     
 Born           1   1.6992103795662867E-002
 Born           2   1.9486424916266977E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6490142723291301     
 Born           1   1.6992103795750866E-002
 Born           2   1.9486424936479422E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3248929050934248     
 Born           1   1.8518130877216425E-002
 Born           2   2.2067235556341692E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6490270935777289     
 Born           1   1.6992103795668578E-002
 Born           2   1.9486424921758386E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6490278250213715     
 Born           1   1.6992103795645173E-002
 Born           2   1.9486424913507567E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6490270915647836     
 Born           1   1.8518130877230761E-002
 Born           2   2.2067235528767761E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3248989484184031     
 Born           1   1.6992103795737533E-002
 Born           2   1.9486424922685833E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6490142723213914     
 Born           1   1.6992103795692683E-002
 Born           2   1.9486424908589155E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3248996798369843     
 Born           1   1.6992103795752500E-002
 Born           2   1.9486424941350756E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3248929050887290     
 Born           1   1.8518130877228537E-002
 Born           2   2.2067235552841562E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.113137645453371     
 Born           1   1.3317936166238149E-002
 Born           2   1.1170348640539571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7186937013017243     
 Born           1   1.8916488034645927E-002
 Born           2   2.2720980796030007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2791388768845389     
 Born           1   1.7360258610098205E-002
 Born           2   2.0064623118364086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2791395965629202     
 Born           1   1.7360258609979529E-002
 Born           2   2.0064623143924376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5575062663765964     
 Born           1   1.7360258610100779E-002
 Born           2   2.0064623119563085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2791329449303119     
 Born           1   1.8916488034664988E-002
 Born           2   2.2720980790502236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5575188531311879     
 Born           1   1.7360258609995217E-002
 Born           2   2.0064623119589110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5575195728092401     
 Born           1   1.7360258609983848E-002
 Born           2   2.0064623110302931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5575188510979610     
 Born           1   1.8916488034665811E-002
 Born           2   2.2720980781969047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2791388768800047     
 Born           1   1.7360258610091724E-002
 Born           2   2.0064623114967752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5575062663690025     
 Born           1   1.7360258609992095E-002
 Born           2   2.0064623122477719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2791395965334589     
 Born           1   1.7360258610071122E-002
 Born           2   2.0064623137414322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2791329449256978     
 Born           1   1.8916488034632882E-002
 Born           2   2.2720980802187178E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.33703751638302     
 Born           1   1.3317936166238149E-002
 Born           2   1.1170348640539571E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0834437986450203     
 Born           1   1.8916488034645927E-002
 Born           2   2.2720980796030007E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2791388768845389     
 Born           1   1.7360258610098205E-002
 Born           2   2.0064623118364086E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2791395965629202     
 Born           1   1.7360258609979529E-002
 Born           2   2.0064623143924376E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5575062663765964     
 Born           1   1.7360258610100779E-002
 Born           2   2.0064623119563085E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2791329449303119     
 Born           1   1.8916488034664988E-002
 Born           2   2.2720980790502236E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5575188531311879     
 Born           1   1.7360258609995217E-002
 Born           2   2.0064623119589110E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5575195728092401     
 Born           1   1.7360258609983848E-002
 Born           2   2.0064623110302931E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5575188510979610     
 Born           1   1.8916488034665811E-002
 Born           2   2.2720980781969047E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2791388768800047     
 Born           1   1.7360258610091724E-002
 Born           2   2.0064623114967752E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5575062663690025     
 Born           1   1.7360258609992095E-002
 Born           2   2.0064623122477719E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2791395965334589     
 Born           1   1.7360258610071122E-002
 Born           2   2.0064623137414322E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2791329449256978     
 Born           1   1.8916488034632882E-002
 Born           2   2.2720980802187178E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.068257663882989     
 Born           1   1.3673882599033588E-002
 Born           2   1.1562173074795707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9081194461442070     
 Born           1   1.9389158859074582E-002
 Born           2   2.3489092161864496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2318596920888973     
 Born           1   1.7796974375873135E-002
 Born           2   2.0743960048175992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2318603995535389     
 Born           1   1.7796974375773378E-002
 Born           2   2.0743960057846039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4629604496909936     
 Born           1   1.7796974375881177E-002
 Born           2   2.0743960015439931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2318538752604473     
 Born           1   1.9389158859056399E-002
 Born           2   2.3489092158425244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4629727940018222     
 Born           1   1.7796974375784688E-002
 Born           2   2.0743960045141602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4629735014660890     
 Born           1   1.7796974375790087E-002
 Born           2   2.0743960031864611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4629727919487543     
 Born           1   1.9389158859071508E-002
 Born           2   2.3489092149761659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2318596920844467     
 Born           1   1.7796974375872583E-002
 Born           2   2.0743960036207667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4629604496835427     
 Born           1   1.7796974375778127E-002
 Born           2   2.0743960053877466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2318603995245914     
 Born           1   1.7796974375882995E-002
 Born           2   2.0743960059571082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2318538752559167     
 Born           1   1.9389158859066384E-002
 Born           2   2.3489092139823503E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.39465431332610     
 Born           1   1.3673882599033588E-002
 Born           2   1.1562173074795707E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2658830807517374     
 Born           1   1.9389158859074582E-002
 Born           2   2.3489092161864496E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2318596920888973     
 Born           1   1.7796974375873135E-002
 Born           2   2.0743960048175992E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2318603995535389     
 Born           1   1.7796974375773378E-002
 Born           2   2.0743960057846039E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4629604496909936     
 Born           1   1.7796974375881177E-002
 Born           2   2.0743960015439931E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2318538752604473     
 Born           1   1.9389158859056399E-002
 Born           2   2.3489092158425244E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4629727940018222     
 Born           1   1.7796974375784688E-002
 Born           2   2.0743960045141602E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4629735014660890     
 Born           1   1.7796974375790087E-002
 Born           2   2.0743960031864611E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4629727919487543     
 Born           1   1.9389158859071508E-002
 Born           2   2.3489092149761659E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2318596920844467     
 Born           1   1.7796974375872583E-002
 Born           2   2.0743960036207667E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4629604496835427     
 Born           1   1.7796974375778127E-002
 Born           2   2.0743960053877466E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2318603995245914     
 Born           1   1.7796974375882995E-002
 Born           2   2.0743960059571082E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2318538752559167     
 Born           1   1.9389158859066384E-002
 Born           2   2.3489092139823503E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.041363659279771     
 Born           1   1.4091911601060837E-002
 Born           2   1.2019464883256344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1222415154188816     
 Born           1   1.9945366301088105E-002
 Born           2   2.4385681529441021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2251177246225753     
 Born           1   1.8310757320412815E-002
 Born           2   2.1536917265601370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1831693839485853     
 Born           1   1.8310757320295228E-002
 Born           2   2.1536917290075588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4567978711880345     
 Born           1   1.8310757320418366E-002
 Born           2   2.1536917273052208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2316802066986030     
 Born           1   1.9945366301080774E-002
 Born           2   2.4385681544590175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3656035181496806     
 Born           1   1.8310757320300425E-002
 Born           2   2.1536917265099090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4567978711807212     
 Born           1   1.8310757320303361E-002
 Born           2   2.1536917254307897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3656035160779654     
 Born           1   1.9945366301072787E-002
 Born           2   2.4385681527495257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2251177246173568     
 Born           1   1.8310757320416690E-002
 Born           2   2.1536917267029431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4567978711821850     
 Born           1   1.8310757320296054E-002
 Born           2   2.1536917267325187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1831693839201729     
 Born           1   1.8310757320413259E-002
 Born           2   2.1536917273450127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2316802066934511     
 Born           1   1.9945366301071576E-002
 Born           2   2.4385681546760486E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.89549311675876     
 Born           1   1.4091911601060837E-002
 Born           2   1.2019464883256344E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4712986851541157     
 Born           1   1.9945366301088105E-002
 Born           2   2.4385681529441021E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2251177246225753     
 Born           1   1.8310757320412815E-002
 Born           2   2.1536917265601370E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1831693839485853     
 Born           1   1.8310757320295228E-002
 Born           2   2.1536917290075588E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4567978711880345     
 Born           1   1.8310757320418366E-002
 Born           2   2.1536917273052208E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2316802066986030     
 Born           1   1.9945366301080774E-002
 Born           2   2.4385681544590175E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3656035181496806     
 Born           1   1.8310757320300425E-002
 Born           2   2.1536917265099090E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4567978711807212     
 Born           1   1.8310757320303361E-002
 Born           2   2.1536917254307897E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3656035160779654     
 Born           1   1.9945366301072787E-002
 Born           2   2.4385681527495257E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2251177246173568     
 Born           1   1.8310757320416690E-002
 Born           2   2.1536917267029431E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4567978711821850     
 Born           1   1.8310757320296054E-002
 Born           2   2.1536917267325187E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1831693839201729     
 Born           1   1.8310757320413259E-002
 Born           2   2.1536917273450127E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2316802066934511     
 Born           1   1.9945366301071576E-002
 Born           2   2.4385681546760486E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.207888073766014     
 Born           1   1.4578321296442348E-002
 Born           2   1.2549213193587417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3556965530457905     
 Born           1   2.0593650882006768E-002
 Born           2   2.5424500068082354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2462496108849059     
 Born           1   1.8909493701169275E-002
 Born           2   2.2455660304625685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1824202141670348     
 Born           1   1.8909493701087059E-002
 Born           2   2.2455660275945373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4992427105322115     
 Born           1   1.8909493701147927E-002
 Born           2   2.2455660310709832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2529931708940287     
 Born           1   2.0593650881999423E-002
 Born           2   2.5424500062511388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2647611679079560     
 Born           1   1.8909493701048111E-002
 Born           2   2.2455660316917218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4992427105247357     
 Born           1   1.8909493701062083E-002
 Born           2   2.2455660305002561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2647611658198858     
 Born           1   2.0593650881995863E-002
 Born           2   2.5424500075081390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2462496108795937     
 Born           1   1.8909493701171360E-002
 Born           2   2.2455660305776749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4992427105263006     
 Born           1   1.8909493701065039E-002
 Born           2   2.2455660289833709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1824202141409210     
 Born           1   1.8909493701182632E-002
 Born           2   2.2455660293325392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2529931708887765     
 Born           1   2.0593650882006768E-002
 Born           2   2.5424500031027176E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.01292637333188     
 Born           1   1.4578321296442348E-002
 Born           2   1.2549213193587417E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6936359664654814     
 Born           1   2.0593650882006768E-002
 Born           2   2.5424500068082354E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2462496108849059     
 Born           1   1.8909493701169275E-002
 Born           2   2.2455660304625685E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1824202141670348     
 Born           1   1.8909493701087059E-002
 Born           2   2.2455660275945373E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4992427105322115     
 Born           1   1.8909493701147927E-002
 Born           2   2.2455660310709832E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2529931708940287     
 Born           1   2.0593650881999423E-002
 Born           2   2.5424500062511388E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2647611679079560     
 Born           1   1.8909493701048111E-002
 Born           2   2.2455660316917218E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4992427105247357     
 Born           1   1.8909493701062083E-002
 Born           2   2.2455660305002561E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2647611658198858     
 Born           1   2.0593650881995863E-002
 Born           2   2.5424500075081390E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2462496108795937     
 Born           1   1.8909493701171360E-002
 Born           2   2.2455660305776749E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4992427105263006     
 Born           1   1.8909493701065039E-002
 Born           2   2.2455660289833709E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1824202141409210     
 Born           1   1.8909493701182632E-002
 Born           2   2.2455660293325392E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2529931708887765     
 Born           1   2.0593650882006768E-002
 Born           2   2.5424500031027176E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.723037465608154     
 Born           1   1.5137678252246389E-002
 Born           2   1.3157092462773526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5957458433906959     
 Born           1   2.1340252357992053E-002
 Born           2   2.6616823934569129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2721965159577899     
 Born           1   1.9598962117260230E-002
 Born           2   2.3510170924098555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2085606916006197     
 Born           1   1.9598962117124731E-002
 Born           2   2.3510170926856294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5513450016837647     
 Born           1   1.9598962117263106E-002
 Born           2   2.3510170917214067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2791485711123256     
 Born           1   2.1340252357999388E-002
 Born           2   2.6616823932211999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1586385689538803     
 Born           1   1.9598962117108553E-002
 Born           2   2.3510170939178120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5513450016761272     
 Born           1   1.9598962117123076E-002
 Born           2   2.3510170917657133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1586385668534005     
 Born           1   2.1340252357982651E-002
 Born           2   2.6616823935691393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2721965159523747     
 Born           1   1.9598962117250169E-002
 Born           2   2.3510170926195073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5513450016778050     
 Born           1   1.9598962117116113E-002
 Born           2   2.3510170904412747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2085606915739850     
 Born           1   1.9598962117236003E-002
 Born           2   2.3510170931002351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2791485711069730     
 Born           1   2.1340252358015073E-002
 Born           2   2.6616823916514869E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.78923901513394     
 Born           1   1.5137678252246389E-002
 Born           2   1.3157092462773526E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9192483876567090     
 Born           1   2.1340252357992053E-002
 Born           2   2.6616823934569129E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2721965159577899     
 Born           1   1.9598962117260230E-002
 Born           2   2.3510170924098555E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2085606916006197     
 Born           1   1.9598962117124731E-002
 Born           2   2.3510170926856294E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5513450016837647     
 Born           1   1.9598962117263106E-002
 Born           2   2.3510170917214067E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2791485711123256     
 Born           1   2.1340252357999388E-002
 Born           2   2.6616823932211999E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1586385689538803     
 Born           1   1.9598962117108553E-002
 Born           2   2.3510170939178120E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5513450016761272     
 Born           1   1.9598962117123076E-002
 Born           2   2.3510170917657133E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1586385668534005     
 Born           1   2.1340252357982651E-002
 Born           2   2.6616823935691393E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2721965159523747     
 Born           1   1.9598962117250169E-002
 Born           2   2.3510170926195073E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5513450016778050     
 Born           1   1.9598962117116113E-002
 Born           2   2.3510170904412747E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2085606915739850     
 Born           1   1.9598962117236003E-002
 Born           2   2.3510170931002351E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2791485711069730     
 Born           1   2.1340252358015073E-002
 Born           2   2.6616823916514869E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.623267161165678     
 Born           1   1.5770763780289635E-002
 Born           2   1.3845544304577241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8192845517982938     
 Born           1   2.2186415747441669E-002
 Born           2   2.7967815527905215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3025485650542739     
 Born           1   2.0380355344514340E-002
 Born           2   2.4705032001283857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2390408243041890     
 Born           1   2.0380355344363991E-002
 Born           2   2.4705032000139946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6122846493696112     
 Born           1   2.0380355344479472E-002
 Born           2   2.4705032011425094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3097361876958624     
 Born           1   2.2186415747454686E-002
 Born           2   2.7967815518081317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1972906158266099     
 Born           1   2.0380355344341291E-002
 Born           2   2.4705032018796392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6122846493617793     
 Born           1   2.0380355344353840E-002
 Born           2   2.4705032013603609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1972906524378280     
 Born           1   2.2186415747432693E-002
 Born           2   2.7967815515604474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3025485650487467     
 Born           1   2.0380355344490869E-002
 Born           2   2.4705031994418567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6122846493635885     
 Born           1   2.0380355344366136E-002
 Born           2   2.4705031994524314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2390408242769806     
 Born           1   2.0380355344479125E-002
 Born           2   2.4705031993920190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3097361876903957     
 Born           1   2.2186415747428766E-002
 Born           2   2.7967815526188859E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.06743194136288     
 Born           1   1.5770763780289635E-002
 Born           2   1.3845544304577241E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1240195046466557     
 Born           1   2.2186415747441669E-002
 Born           2   2.7967815527905215E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3025485650542739     
 Born           1   2.0380355344514340E-002
 Born           2   2.4705032001283857E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2390408243041890     
 Born           1   2.0380355344363991E-002
 Born           2   2.4705032000139946E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6122846493696112     
 Born           1   2.0380355344479472E-002
 Born           2   2.4705032011425094E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3097361876958624     
 Born           1   2.2186415747454686E-002
 Born           2   2.7967815518081317E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1972906158266099     
 Born           1   2.0380355344341291E-002
 Born           2   2.4705032018796392E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6122846493617793     
 Born           1   2.0380355344353840E-002
 Born           2   2.4705032013603609E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1972906524378280     
 Born           1   2.2186415747432693E-002
 Born           2   2.7967815515604474E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3025485650487467     
 Born           1   2.0380355344490869E-002
 Born           2   2.4705031994418567E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6122846493635885     
 Born           1   2.0380355344366136E-002
 Born           2   2.4705031994524314E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2390408242769806     
 Born           1   2.0380355344479125E-002
 Born           2   2.4705031993920190E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3097361876903957     
 Born           1   2.2186415747428766E-002
 Born           2   2.7967815526188859E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.842777009527996     
 Born           1   1.6471411310712288E-002
 Born           2   1.4610744093661345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2961512327891347     
 Born           1   2.3124256018115408E-002
 Born           2   2.9470771214405093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3360517321782033     
 Born           1   2.1246473956602445E-002
 Born           2   2.6034344530522206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2726395744094781     
 Born           1   2.1246473956461398E-002
 Born           2   2.6034344501675727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6795502636456527     
 Born           1   2.1246473956585996E-002
 Born           2   2.6034344504328844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3434986576802541     
 Born           1   2.3124256018112226E-002
 Born           2   2.9470771218826147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2628178569520019     
 Born           1   2.1246473956438850E-002
 Born           2   2.6034344520242028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6795502636376023     
 Born           1   2.1246473956473725E-002
 Born           2   2.6034344518907782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2628179377085234     
 Born           1   2.3124256018100951E-002
 Born           2   2.9470771222180801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3360517321725522     
 Born           1   2.1246473956597428E-002
 Born           2   2.6034344520405214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6795502636395661     
 Born           1   2.1246473956454941E-002
 Born           2   2.6034344513384192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2726395743816750     
 Born           1   2.1246473956582728E-002
 Born           2   2.6034344518809868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3434986576746586     
 Born           1   2.3124256018105704E-002
 Born           2   2.9470771212482490E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.40448247198424     
 Born           1   1.6471411310712288E-002
 Born           2   1.4610744093661345E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2961512327891347     
 Born           1   2.3124256018115408E-002
 Born           2   2.9470771214405093E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3360517321782033     
 Born           1   2.1246473956602445E-002
 Born           2   2.6034344530522206E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2726395744094781     
 Born           1   2.1246473956461398E-002
 Born           2   2.6034344501675727E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6795502636456527     
 Born           1   2.1246473956585996E-002
 Born           2   2.6034344504328844E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3434986576802541     
 Born           1   2.3124256018112226E-002
 Born           2   2.9470771218826147E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2628178569520019     
 Born           1   2.1246473956438850E-002
 Born           2   2.6034344520242028E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6795502636376023     
 Born           1   2.1246473956473725E-002
 Born           2   2.6034344518907782E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2628179377085234     
 Born           1   2.3124256018100951E-002
 Born           2   2.9470771222180801E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3360517321725522     
 Born           1   2.1246473956597428E-002
 Born           2   2.6034344520405214E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6795502636395661     
 Born           1   2.1246473956454941E-002
 Born           2   2.6034344513384192E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2726395743816750     
 Born           1   2.1246473956582728E-002
 Born           2   2.6034344518809868E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3434986576746586     
 Born           1   2.3124256018105704E-002
 Born           2   2.9470771212482490E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.116067827544605     
 Born           1   1.7222185066853139E-002
 Born           2   1.5438324452802993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9123355122297720     
 Born           1   2.4131107671164671E-002
 Born           2   3.1098994718491440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3702214040869780     
 Born           1   2.2176521586885833E-002
 Born           2   2.7474545269229882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3069345510775969     
 Born           1   2.2176521586725000E-002
 Born           2   2.7474545259379245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7481645921557769     
 Born           1   2.2176521586882325E-002
 Born           2   2.7474545265544686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3779433430327046     
 Born           1   2.4131107671163401E-002
 Born           2   3.1098994700361134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3298937824097674     
 Born           1   2.2176521586717610E-002
 Born           2   2.7474545269429555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7481645921475213     
 Born           1   2.2176521586715642E-002
 Born           2   2.7474545256655393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3298939122334179     
 Born           1   2.4131107671153722E-002
 Born           2   3.1098994702055152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3702214040812120     
 Born           1   2.2176521586871042E-002
 Born           2   2.7474545258436202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7481645921496449     
 Born           1   2.2176521586704624E-002
 Born           2   2.7474545268801707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3069345510492569     
 Born           1   2.2176521586870074E-002
 Born           2   2.7474545251061689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3779433430269958     
 Born           1   2.4131107671132194E-002
 Born           2   3.1098994717965040E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.98190662908803     
 Born           1   1.7222185066853139E-002
 Born           2   1.5438324452802993E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9123355122297720     
 Born           1   2.4131107671164671E-002
 Born           2   3.1098994718491440E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3702214040869780     
 Born           1   2.2176521586885833E-002
 Born           2   2.7474545269229882E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3069345510775969     
 Born           1   2.2176521586725000E-002
 Born           2   2.7474545259379245E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7481645921557769     
 Born           1   2.2176521586882325E-002
 Born           2   2.7474545265544686E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3779433430327046     
 Born           1   2.4131107671163401E-002
 Born           2   3.1098994700361134E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3298937824097674     
 Born           1   2.2176521586717610E-002
 Born           2   2.7474545269429555E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7481645921475213     
 Born           1   2.2176521586715642E-002
 Born           2   2.7474545256655393E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3298939122334179     
 Born           1   2.4131107671153722E-002
 Born           2   3.1098994702055152E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3702214040812120     
 Born           1   2.2176521586871042E-002
 Born           2   2.7474545258436202E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7481645921496449     
 Born           1   2.2176521586704624E-002
 Born           2   2.7474545268801707E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3069345510492569     
 Born           1   2.2176521586870074E-002
 Born           2   2.7474545251061689E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3779433430269958     
 Born           1   2.4131107671132194E-002
 Born           2   3.1098994717965040E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.011501865623529     
 Born           1   1.7989606971852871E-002
 Born           2   1.6298402359966162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5769763755735680     
 Born           1   2.5163236309167621E-002
 Born           2   3.2796262947066385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4009947437612582     
 Born           1   2.3130305553432547E-002
 Born           2   2.8975977239169228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3379602648254458     
 Born           1   2.3130305553267012E-002
 Born           2   2.8975977238320552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8099874498758650     
 Born           1   2.3130305553406637E-002
 Born           2   2.8975977240593029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4089928967793321     
 Born           1   2.5163236309168318E-002
 Born           2   3.2796262949555754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3910560443164908     
 Born           1   2.3130305553278215E-002
 Born           2   2.8975977231981357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8099874498674060     
 Born           1   2.3130305553255195E-002
 Born           2   2.8975977243869800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3910562280579883     
 Born           1   2.5163236309144830E-002
 Born           2   3.2796262950827957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4009947437553909     
 Born           1   2.3130305553429636E-002
 Born           2   2.8975977236086445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8099874498697170     
 Born           1   2.3130305553260670E-002
 Born           2   2.8975977218476220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3379602647966999     
 Born           1   2.3130305553421764E-002
 Born           2   2.8975977234707160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4089928967735244     
 Born           1   2.5163236309155644E-002
 Born           2   3.2796262930184904E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.56229742830953     
 Born           1   1.7989606971852871E-002
 Born           2   1.6298402359966162E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5769763755735680     
 Born           1   2.5163236309167621E-002
 Born           2   3.2796262947066385E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4009947437612582     
 Born           1   2.3130305553432547E-002
 Born           2   2.8975977239169228E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3379602648254458     
 Born           1   2.3130305553267012E-002
 Born           2   2.8975977238320552E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8099874498758650     
 Born           1   2.3130305553406637E-002
 Born           2   2.8975977240593029E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4089928967793321     
 Born           1   2.5163236309168318E-002
 Born           2   3.2796262949555754E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3910560443164908     
 Born           1   2.3130305553278215E-002
 Born           2   2.8975977231981357E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8099874498674060     
 Born           1   2.3130305553255195E-002
 Born           2   2.8975977243869800E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3910562280579883     
 Born           1   2.5163236309144830E-002
 Born           2   3.2796262950827957E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4009947437553909     
 Born           1   2.3130305553429636E-002
 Born           2   2.8975977236086445E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8099874498697170     
 Born           1   2.3130305553260670E-002
 Born           2   2.8975977218476220E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3379602647966999     
 Born           1   2.3130305553421764E-002
 Born           2   2.8975977234707160E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4089928967735244     
 Born           1   2.5163236309155644E-002
 Born           2   3.2796262930184904E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.043021718381446     
 Born           1   1.8721173657670728E-002
 Born           2   1.7141921491752513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2484149136798770     
 Born           1   2.6151728165092359E-002
 Born           2   3.4469536022665746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4226793206757598     
 Born           1   2.4044431124884906E-002
 Born           2   3.0456437732437084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3601542274181870     
 Born           1   2.4044431124716870E-002
 Born           2   3.0456437715675230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8536119956506161     
 Born           1   2.4044431124876819E-002
 Born           2   3.0456437721430948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4309329090023768     
 Born           1   2.6151728165093743E-002
 Born           2   3.4469536015612462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4358078575115165     
 Born           1   2.4044431124698930E-002
 Born           2   3.0456437720860020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8536119956419990     
 Born           1   2.4044431124711951E-002
 Born           2   3.0456437718354504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4358080993047579     
 Born           1   2.6151728165072406E-002
 Born           2   3.4469536039667913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4226793206698303     
 Born           1   2.4044431124883088E-002
 Born           2   3.0456437726419386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8536119956445054     
 Born           1   2.4044431124707874E-002
 Born           2   3.0456437713146149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3601542273893159     
 Born           1   2.4044431124865782E-002
 Born           2   3.0456437728434867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4309329089965170     
 Born           1   2.6151728165067681E-002
 Born           2   3.4469536031388010E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.57964577430914     
 Born           1   1.8721173657670728E-002
 Born           2   1.7141921491752513E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2484149136798770     
 Born           1   2.6151728165092359E-002
 Born           2   3.4469536022665746E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4226793206757598     
 Born           1   2.4044431124884906E-002
 Born           2   3.0456437732437084E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3601542274181870     
 Born           1   2.4044431124716870E-002
 Born           2   3.0456437715675230E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8536119956506161     
 Born           1   2.4044431124876819E-002
 Born           2   3.0456437721430948E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4309329090023768     
 Born           1   2.6151728165093743E-002
 Born           2   3.4469536015612462E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4358078575115165     
 Born           1   2.4044431124698930E-002
 Born           2   3.0456437720860020E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8536119956419990     
 Born           1   2.4044431124711951E-002
 Born           2   3.0456437718354504E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4358080993047579     
 Born           1   2.6151728165072406E-002
 Born           2   3.4469536039667913E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4226793206698303     
 Born           1   2.4044431124883088E-002
 Born           2   3.0456437726419386E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8536119956445054     
 Born           1   2.4044431124707874E-002
 Born           2   3.0456437713146149E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3601542273893159     
 Born           1   2.4044431124865782E-002
 Born           2   3.0456437728434867E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4309329089965170     
 Born           1   2.6151728165067681E-002
 Born           2   3.4469536031388010E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.462636112753373     
 Born           1   1.9348276915681740E-002
 Born           2   1.7902270714285948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8625454808665758     
 Born           1   2.7005798342744768E-002
 Born           2   3.5991215414488705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4285952839861906     
 Born           1   2.4835313672578910E-002
 Born           2   3.1803157816349609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3669793969790209     
 Born           1   2.4835313672401521E-002
 Born           2   3.1803157798123466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8656505233437723     
 Born           1   2.4835313672567444E-002
 Born           2   3.1803157812154105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4370555244281316     
 Born           1   2.7005798342743227E-002
 Born           2   3.5991215419764073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4517749919511198     
 Born           1   2.4835313672384715E-002
 Born           2   3.1803157805724441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8656505233350513     
 Born           1   2.4835313672406118E-002
 Born           2   3.1803157807002180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4517752942263504     
 Born           1   2.7005798342738113E-002
 Born           2   3.5991215412601610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4285952839802687     
 Born           1   2.4835313672568329E-002
 Born           2   3.1803157813155400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8656505233377656     
 Born           1   2.4835313672382849E-002
 Born           2   3.1803157798468919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3669793969504127     
 Born           1   2.4835313672565903E-002
 Born           2   3.1803157814207625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4370555244222833     
 Born           1   2.7005798342736823E-002
 Born           2   3.5991215425151338E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.46294023981307     
 Born           1   1.9348276915681740E-002
 Born           2   1.7902270714285948E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8625454808665758     
 Born           1   2.7005798342744768E-002
 Born           2   3.5991215414488705E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4285952839861906     
 Born           1   2.4835313672578910E-002
 Born           2   3.1803157816349609E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3669793969790209     
 Born           1   2.4835313672401521E-002
 Born           2   3.1803157798123466E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8656505233437723     
 Born           1   2.4835313672567444E-002
 Born           2   3.1803157812154105E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4370555244281316     
 Born           1   2.7005798342743227E-002
 Born           2   3.5991215419764073E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4517749919511198     
 Born           1   2.4835313672384715E-002
 Born           2   3.1803157805724441E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8656505233350513     
 Born           1   2.4835313672406118E-002
 Born           2   3.1803157807002180E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4517752942263504     
 Born           1   2.7005798342738113E-002
 Born           2   3.5991215412601610E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4285952839802687     
 Born           1   2.4835313672568329E-002
 Born           2   3.1803157813155400E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8656505233377656     
 Born           1   2.4835313672382849E-002
 Born           2   3.1803157798468919E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3669793969504127     
 Born           1   2.4835313672565903E-002
 Born           2   3.1803157814207625E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4370555244222833     
 Born           1   2.7005798342736823E-002
 Born           2   3.5991215425151338E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.268886726829436     
 Born           1   1.9799207710760658E-002
 Born           2   1.8506590335149178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3431648562426926     
 Born           1   2.7629075411321920E-002
 Born           2   3.7219414886991052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4127147436016010     
 Born           1   2.5414134847771604E-002
 Born           2   3.2890699346041267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3525216191292726     
 Born           1   2.5414134847586378E-002
 Born           2   3.2890699338147950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8340186883979612     
 Born           1   2.5414134847761484E-002
 Born           2   3.2890699344641264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4213042875526560     
 Born           1   2.7629075411294061E-002
 Born           2   3.7219414884143598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4277056978866041     
 Born           1   2.5414134847584664E-002
 Born           2   3.2890699342689131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8340186883892446     
 Born           1   2.5414134847577523E-002
 Born           2   3.2890699343363911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4277060602049332     
 Born           1   2.7629075411320408E-002
 Born           2   3.7219414887700242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4127147435957652     
 Born           1   2.5414134847766438E-002
 Born           2   3.2890699350710174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8340186883921676     
 Born           1   2.5414134847577499E-002
 Born           2   3.2890699350777910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3525216191014202     
 Born           1   2.5414134847776243E-002
 Born           2   3.2890699339152504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4213042875469015     
 Born           1   2.7629075411321258E-002
 Born           2   3.7219414883157808E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.21649565865346     
 Born           1   1.9799207710760658E-002
 Born           2   1.8506590335149178E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3431648562426926     
 Born           1   2.7629075411321920E-002
 Born           2   3.7219414886991052E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4127147436016010     
 Born           1   2.5414134847771604E-002
 Born           2   3.2890699346041267E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3525216191292726     
 Born           1   2.5414134847586378E-002
 Born           2   3.2890699338147950E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8340186883979612     
 Born           1   2.5414134847761484E-002
 Born           2   3.2890699344641264E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4213042875526560     
 Born           1   2.7629075411294061E-002
 Born           2   3.7219414884143598E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4277056978866041     
 Born           1   2.5414134847584664E-002
 Born           2   3.2890699342689131E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8340186883892446     
 Born           1   2.5414134847577523E-002
 Born           2   3.2890699343363911E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4277060602049332     
 Born           1   2.7629075411320408E-002
 Born           2   3.7219414887700242E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4127147435957652     
 Born           1   2.5414134847766438E-002
 Born           2   3.2890699350710174E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8340186883921676     
 Born           1   2.5414134847577499E-002
 Born           2   3.2890699350777910E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3525216191014202     
 Born           1   2.5414134847776243E-002
 Born           2   3.2890699339152504E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4213042875469015     
 Born           1   2.7629075411321258E-002
 Born           2   3.7219414883157808E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.518340535100180     
 Born           1   2.0021498334794198E-002
 Born           2   1.8896875050382048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6260405990899738     
 Born           1   2.7948543261415614E-002
 Born           2   3.8037369338852967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3720140609555349     
 Born           1   2.5713471184427409E-002
 Born           2   3.3615774903435672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3137878099807963     
 Born           1   2.5713471184249017E-002
 Born           2   3.3615774896677650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7526492071882265     
 Born           1   2.5713471184441613E-002
 Born           2   3.3615774892249029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3806355510978046     
 Born           1   2.7948543261425506E-002
 Born           2   3.8037369327970701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3578084314081815     
 Born           1   2.5713471184234695E-002
 Born           2   3.3615774904789210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7526492071796245     
 Born           1   2.5713471184229189E-002
 Born           2   3.3615774895864701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3578088495913168     
 Born           1   2.7948543261411433E-002
 Born           2   3.8037369336383758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3720140609498737     
 Born           1   2.5713471184427565E-002
 Born           2   3.3615774912275423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7526492071827287     
 Born           1   2.5713471184251546E-002
 Born           2   3.3615774882822454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3137878099541735     
 Born           1   2.5713471184439986E-002
 Born           2   3.3615774885384376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3806355510922317     
 Born           1   2.7948543261415000E-002
 Born           2   3.8037369330519654E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.06988354695841     
 Born           1   2.0021498334794198E-002
 Born           2   1.8896875050382048E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6260405990899738     
 Born           1   2.7948543261415614E-002
 Born           2   3.8037369338852967E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3720140609555349     
 Born           1   2.5713471184427409E-002
 Born           2   3.3615774903435672E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3137878099807963     
 Born           1   2.5713471184249017E-002
 Born           2   3.3615774896677650E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7526492071882265     
 Born           1   2.5713471184441613E-002
 Born           2   3.3615774892249029E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3806355510978046     
 Born           1   2.7948543261425506E-002
 Born           2   3.8037369327970701E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3578084314081815     
 Born           1   2.5713471184234695E-002
 Born           2   3.3615774904789210E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7526492071796245     
 Born           1   2.5713471184229189E-002
 Born           2   3.3615774895864701E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3578088495913168     
 Born           1   2.7948543261411433E-002
 Born           2   3.8037369336383758E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3720140609498737     
 Born           1   2.5713471184427565E-002
 Born           2   3.3615774912275423E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7526492071827287     
 Born           1   2.5713471184251546E-002
 Born           2   3.3615774882822454E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3137878099541735     
 Born           1   2.5713471184439986E-002
 Born           2   3.3615774885384376E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3806355510922317     
 Born           1   2.7948543261415000E-002
 Born           2   3.8037369330519654E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.643156909027411     
 Born           1   2.0003701766408182E-002
 Born           2   1.9052087476902918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6864821979911735     
 Born           1   2.7944113314931837E-002
 Born           2   3.8396717145851712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3083754301176840     
 Born           1   2.5714545109667700E-002
 Born           2   3.3935512415958622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2525706036307933     
 Born           1   2.5714545109475434E-002
 Born           2   3.3935512401319189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6253038259578343     
 Born           1   2.5714545109687622E-002
 Born           2   3.3935512396209805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3169288641193440     
 Born           1   2.7944113314936608E-002
 Born           2   3.8396717147573689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2452957743603923     
 Born           1   2.5714545109483181E-002
 Born           2   3.3935512417725350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6253038259494366     
 Born           1   2.5714545109474178E-002
 Born           2   3.3935512390736556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2452962405400925     
 Born           1   2.7944113314931615E-002
 Born           2   3.8396717157823879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3083754301122630     
 Born           1   2.5714545109663041E-002
 Born           2   3.3935512413647408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6253038259526926     
 Born           1   2.5714545109482075E-002
 Born           2   3.3935512407684547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2525706036057502     
 Born           1   2.5714545109661438E-002
 Born           2   3.3935512414957850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3169288641140193     
 Born           1   2.7944113314927538E-002
 Born           2   3.8396717156526238E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.78927657239944     
 Born           1   2.0003701766408182E-002
 Born           2   1.9052087476902918E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6864821979911735     
 Born           1   2.7944113314931837E-002
 Born           2   3.8396717145851712E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3083754301176840     
 Born           1   2.5714545109667700E-002
 Born           2   3.3935512415958622E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2525706036307933     
 Born           1   2.5714545109475434E-002
 Born           2   3.3935512401319189E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6253038259578343     
 Born           1   2.5714545109687622E-002
 Born           2   3.3935512396209805E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3169288641193440     
 Born           1   2.7944113314936608E-002
 Born           2   3.8396717147573689E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2452957743603923     
 Born           1   2.5714545109483181E-002
 Born           2   3.3935512417725350E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6253038259494366     
 Born           1   2.5714545109474178E-002
 Born           2   3.3935512390736556E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2452962405400925     
 Born           1   2.7944113314931615E-002
 Born           2   3.8396717157823879E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3083754301122630     
 Born           1   2.5714545109663041E-002
 Born           2   3.3935512413647408E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6253038259526926     
 Born           1   2.5714545109482075E-002
 Born           2   3.3935512407684547E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2525706036057502     
 Born           1   2.5714545109661438E-002
 Born           2   3.3935512414957850E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3169288641140193     
 Born           1   2.7944113314927538E-002
 Born           2   3.8396717156526238E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.685754699092350     
 Born           1   1.9782436538877859E-002
 Born           2   1.8997400554642438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6229790323732356     
 Born           1   2.7660206672902029E-002
 Born           2   3.8338410949471519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2286696821619247     
 Born           1   2.5457953620159735E-002
 Born           2   3.3885968764874539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1755409197460440     
 Born           1   2.5457953619965178E-002
 Born           2   3.3885968749034765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4657417264619141     
 Born           1   2.5457953620167575E-002
 Born           2   3.3885968760608556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2370725738897956     
 Born           1   2.7660206672893744E-002
 Born           2   3.8338410951085273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1026013962219920     
 Born           1   2.5457953619975129E-002
 Born           2   3.3885968757002459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4657417264537944     
 Born           1   2.5457953619954517E-002
 Born           2   3.3885968760062504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1026019000751610     
 Born           1   2.7660206672888529E-002
 Born           2   3.8338410962866166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2286696821567697     
 Born           1   2.5457953620150863E-002
 Born           2   3.3885968758753147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4657417264571482     
 Born           1   2.5457953619967229E-002
 Born           2   3.3885968766424745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1755409197227475     
 Born           1   2.5457953620168124E-002
 Born           2   3.3885968758921517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2370725738847530     
 Born           1   2.7660206672878641E-002
 Born           2   3.8338410977188300E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.33129277737328     
 Born           1   1.9782436538877859E-002
 Born           2   1.8997400554642438E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6229790323732356     
 Born           1   2.7660206672902029E-002
 Born           2   3.8338410949471519E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2286696821619247     
 Born           1   2.5457953620159735E-002
 Born           2   3.3885968764874539E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1755409197460440     
 Born           1   2.5457953619965178E-002
 Born           2   3.3885968749034765E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4657417264619141     
 Born           1   2.5457953620167575E-002
 Born           2   3.3885968760608556E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2370725738897956     
 Born           1   2.7660206672893744E-002
 Born           2   3.8338410951085273E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1026013962219920     
 Born           1   2.5457953619975129E-002
 Born           2   3.3885968757002459E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4657417264537944     
 Born           1   2.5457953619954517E-002
 Born           2   3.3885968760062504E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1026019000751610     
 Born           1   2.7660206672888529E-002
 Born           2   3.8338410962866166E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2286696821567697     
 Born           1   2.5457953620150863E-002
 Born           2   3.3885968758753147E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4657417264571482     
 Born           1   2.5457953619967229E-002
 Born           2   3.3885968766424745E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1755409197227475     
 Born           1   2.5457953620168124E-002
 Born           2   3.3885968758921517E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2370725738847530     
 Born           1   2.7660206672878641E-002
 Born           2   3.8338410977188300E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.251818074719303     
 Born           1   1.9429473267362430E-002
 Born           2   1.8794186681032449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4420545888293006     
 Born           1   2.7190852158001731E-002
 Born           2   3.7976903378377770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1427920596651386     
 Born           1   2.5030020252447438E-002
 Born           2   3.3568188931746998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0923390954278553     
 Born           1   2.5030020252244527E-002
 Born           2   3.3568188922082040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2937856515177000     
 Born           1   2.5030020252462808E-002
 Born           2   3.3568188923118246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1509941775439780     
 Born           1   2.7190852158005950E-002
 Born           2   3.7976903385762691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9478146423289724     
 Born           1   2.5030020252279760E-002
 Born           2   3.3568188922275516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2937856515098893     
 Born           1   2.5030020252240694E-002
 Born           2   3.3568188915653142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9478151730314037     
 Born           1   2.7190852157999320E-002
 Born           2   3.7976903371112877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1427920596602736     
 Born           1   2.5030020252437973E-002
 Born           2   3.3568188927747803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2937856515132991     
 Born           1   2.5030020252284322E-002
 Born           2   3.3568188915850758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0923390954062202     
 Born           1   2.5030020252460837E-002
 Born           2   3.3568188926233728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1509941775392156     
 Born           1   2.7190852157998338E-002
 Born           2   3.7976903376143846E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.98954260773201     
 Born           1   1.9429473267362430E-002
 Born           2   1.8794186681032449E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4420545888293006     
 Born           1   2.7190852158001731E-002
 Born           2   3.7976903378377770E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1427920596651386     
 Born           1   2.5030020252447438E-002
 Born           2   3.3568188931746998E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0923390954278553     
 Born           1   2.5030020252244527E-002
 Born           2   3.3568188922082040E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2937856515177000     
 Born           1   2.5030020252462808E-002
 Born           2   3.3568188923118246E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1509941775439780     
 Born           1   2.7190852158005950E-002
 Born           2   3.7976903385762691E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9478146423289724     
 Born           1   2.5030020252279760E-002
 Born           2   3.3568188922275516E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2937856515098893     
 Born           1   2.5030020252240694E-002
 Born           2   3.3568188915653142E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9478151730314037     
 Born           1   2.7190852157999320E-002
 Born           2   3.7976903371112877E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1427920596602736     
 Born           1   2.5030020252437973E-002
 Born           2   3.3568188927747803E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2937856515132991     
 Born           1   2.5030020252284322E-002
 Born           2   3.3568188915850758E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0923390954062202     
 Born           1   2.5030020252460837E-002
 Born           2   3.3568188926233728E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1509941775392156     
 Born           1   2.7190852157998338E-002
 Born           2   3.7976903376143846E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.218212048936465     
 Born           1   1.9028200649414361E-002
 Born           2   1.8518441595024790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1895953113089401     
 Born           1   2.6648940302381328E-002
 Born           2   3.7459778543437037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0609052942860071     
 Born           1   2.4534527428691947E-002
 Born           2   3.3112546601373285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0128846451812952     
 Born           1   2.4534527428501336E-002
 Born           2   3.3112546614183899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1297981286616086     
 Born           1   2.4534527428725084E-002
 Born           2   3.3112546610750577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0688934684556082     
 Born           1   2.6648940302379683E-002
 Born           2   3.7459778553861857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7996159857432579     
 Born           1   2.4534527428534309E-002
 Born           2   3.3112546610353250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1297981286540875     
 Born           1   2.4534527428494397E-002
 Born           2   3.3112546596860985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7996165337546968     
 Born           1   2.6648940302376203E-002
 Born           2   3.7459778550192626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0609052942813966     
 Born           1   2.4534527428679259E-002
 Born           2   3.3112546616392514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1297981286575158     
 Born           1   2.4534527428539628E-002
 Born           2   3.3112546591265803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0128846451611233     
 Born           1   2.4534527428718506E-002
 Born           2   3.3112546613092894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0688934684511109     
 Born           1   2.6648940302394057E-002
 Born           2   3.7459778543476000E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.56030988613486     
 Born           1   1.9028200649414361E-002
 Born           2   1.8518441595024790E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1895953113089401     
 Born           1   2.6648940302381328E-002
 Born           2   3.7459778543437037E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0609052942860071     
 Born           1   2.4534527428691947E-002
 Born           2   3.3112546601373285E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0128846451812952     
 Born           1   2.4534527428501336E-002
 Born           2   3.3112546614183899E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1297981286616086     
 Born           1   2.4534527428725084E-002
 Born           2   3.3112546610750577E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0688934684556082     
 Born           1   2.6648940302379683E-002
 Born           2   3.7459778553861857E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7996159857432579     
 Born           1   2.4534527428534309E-002
 Born           2   3.3112546610353250E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1297981286540875     
 Born           1   2.4534527428494397E-002
 Born           2   3.3112546596860985E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7996165337546968     
 Born           1   2.6648940302376203E-002
 Born           2   3.7459778550192626E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0609052942813966     
 Born           1   2.4534527428679259E-002
 Born           2   3.3112546616392514E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1297981286575158     
 Born           1   2.4534527428539628E-002
 Born           2   3.3112546591265803E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0128846451611233     
 Born           1   2.4534527428718506E-002
 Born           2   3.3112546613092894E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0688934684511109     
 Born           1   2.6648940302394057E-002
 Born           2   3.7459778543476000E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.406057991648275     
 Born           1   1.8653431325040208E-002
 Born           2   1.8240915022399350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9354046748777307     
 Born           1   2.6138129207248312E-002
 Born           2   3.6928028690408918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9913994031507718     
 Born           1   2.4066847035256227E-002
 Born           2   3.2643632386220984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9453792350384433     
 Born           1   2.4066847035061865E-002
 Born           2   3.2643632389492957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9905924227504204     
 Born           1   2.4066847035291147E-002
 Born           2   3.2643632379558785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9991936924548330     
 Born           1   2.6138129207267671E-002
 Born           2   3.6928028665356401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6734955751550125     
 Born           1   2.4066847035095287E-002
 Born           2   3.2643632391990125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9905924227431537     
 Born           1   2.4066847035049434E-002
 Born           2   3.2643632387854457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6734961332088103     
 Born           1   2.6138129207245828E-002
 Born           2   3.6928028682171827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9913994031463660     
 Born           1   2.4066847035248844E-002
 Born           2   3.2643632388056755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9905924227465936     
 Born           1   2.4066847035113675E-002
 Born           2   3.2643632379829002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9453792350194186     
 Born           1   2.4066847035291352E-002
 Born           2   3.2643632387577904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9991936924505482     
 Born           1   2.6138129207245207E-002
 Born           2   3.6928028680007645E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.93564563041753     
 Born           1   1.8653431325040208E-002
 Born           2   1.8240915022399350E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9354046748777307     
 Born           1   2.6138129207248312E-002
 Born           2   3.6928028690408918E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9913994031507718     
 Born           1   2.4066847035256227E-002
 Born           2   3.2643632386220984E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9453792350384433     
 Born           1   2.4066847035061865E-002
 Born           2   3.2643632389492957E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9905924227504204     
 Born           1   2.4066847035291147E-002
 Born           2   3.2643632379558785E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9991936924548330     
 Born           1   2.6138129207267671E-002
 Born           2   3.6928028665356401E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6734955751550125     
 Born           1   2.4066847035095287E-002
 Born           2   3.2643632391990125E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9905924227431537     
 Born           1   2.4066847035049434E-002
 Born           2   3.2643632387854457E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6734961332088103     
 Born           1   2.6138129207245828E-002
 Born           2   3.6928028682171827E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9913994031463660     
 Born           1   2.4066847035248844E-002
 Born           2   3.2643632388056755E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9905924227465936     
 Born           1   2.4066847035113675E-002
 Born           2   3.2643632379829002E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9453792350194186     
 Born           1   2.4066847035291352E-002
 Born           2   3.2643632387577904E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9991936924505482     
 Born           1   2.6138129207245207E-002
 Born           2   3.6928028680007645E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.390290080276671     
 Born           1   1.8361377468208474E-002
 Born           2   1.8016257995885037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7309231881756233     
 Born           1   2.5737736419976915E-002
 Born           2   3.6492692363189874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9401390740859417     
 Born           1   2.3700000550989746E-002
 Born           2   3.2259589958174358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8955643753213776     
 Born           1   2.3700000550802989E-002
 Born           2   3.2259589957476545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8879229389749175     
 Born           1   2.3700000551032940E-002
 Born           2   3.2259589956983314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9477845654995638     
 Born           1   2.5737736419970316E-002
 Born           2   3.6492692368071298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5803276643128497     
 Born           1   2.3700000550855256E-002
 Born           2   3.2259589964884871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8879229389678245     
 Born           1   2.3700000550809897E-002
 Born           2   3.2259589954067088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5803282275375157     
 Born           1   2.5737736419979913E-002
 Born           2   3.6492692367194910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9401390740816788     
 Born           1   2.3700000550993798E-002
 Born           2   3.2259589960739946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8879229389712502     
 Born           1   2.3700000550846933E-002
 Born           2   3.2259589956854613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8955643753031475     
 Born           1   2.3700000551031219E-002
 Born           2   3.2259589957272370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9477845654954102     
 Born           1   2.5737736419973664E-002
 Born           2   3.6492692360381418E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.14442387907411     
 Born           1   1.8361377468208474E-002
 Born           2   1.8016257995885037E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7309231881756233     
 Born           1   2.5737736419976915E-002
 Born           2   3.6492692363189874E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9401390740859417     
 Born           1   2.3700000550989746E-002
 Born           2   3.2259589958174358E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8955643753213776     
 Born           1   2.3700000550802989E-002
 Born           2   3.2259589957476545E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8879229389749175     
 Born           1   2.3700000551032940E-002
 Born           2   3.2259589956983314E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9477845654995638     
 Born           1   2.5737736419970316E-002
 Born           2   3.6492692368071298E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5803276643128497     
 Born           1   2.3700000550855256E-002
 Born           2   3.2259589964884871E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8879229389678245     
 Born           1   2.3700000550809897E-002
 Born           2   3.2259589954067088E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5803282275375157     
 Born           1   2.5737736419979913E-002
 Born           2   3.6492692367194910E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9401390740816788     
 Born           1   2.3700000550993798E-002
 Born           2   3.2259589960739946E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8879229389712502     
 Born           1   2.3700000550846933E-002
 Born           2   3.2259589956854613E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8955643753031475     
 Born           1   2.3700000551031219E-002
 Born           2   3.2259589957272370E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9477845654954102     
 Born           1   2.5737736419973664E-002
 Born           2   3.6492692360381418E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.473336590927929     
 Born           1   1.8188175748224365E-002
 Born           2   1.7880404153779353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6080389339388397     
 Born           1   2.5499478173077097E-002
 Born           2   3.6227852659461534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9106448474359987     
 Born           1   2.3481622834619641E-002
 Born           2   3.2025910536801901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8668918754842816     
 Born           1   2.3481622834439730E-002
 Born           2   3.2025910536505189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8288468953824921     
 Born           1   2.3481622834665122E-002
 Born           2   3.2025910532308113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9182027643140531     
 Born           1   2.5499478173077267E-002
 Born           2   3.6227852668555029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5266686677548065     
 Born           1   2.3481622834477404E-002
 Born           2   3.2025910545226057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8288468953755008     
 Born           1   2.3481622834445093E-002
 Born           2   3.2025910527698113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5266692331938585     
 Born           1   2.5499478173087183E-002
 Born           2   3.6227852660832311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9106448474318170     
 Born           1   2.3481622834616168E-002
 Born           2   3.2025910537141615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8288468953789252     
 Born           1   2.3481622834491372E-002
 Born           2   3.2025910533777736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8668918754664880     
 Born           1   2.3481622834661396E-002
 Born           2   3.2025910536212298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9182027643099910     
 Born           1   2.5499478173077319E-002
 Born           2   3.6227852666759096E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.62138476163909     
 Born           1   1.8188175748224365E-002
 Born           2   1.7880404153779353E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6080389339388397     
 Born           1   2.5499478173077097E-002
 Born           2   3.6227852659461534E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9106448474359987     
 Born           1   2.3481622834619641E-002
 Born           2   3.2025910536801901E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8668918754842816     
 Born           1   2.3481622834439730E-002
 Born           2   3.2025910536505189E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8288468953824921     
 Born           1   2.3481622834665122E-002
 Born           2   3.2025910532308113E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9182027643140531     
 Born           1   2.5499478173077267E-002
 Born           2   3.6227852668555029E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5266686677548065     
 Born           1   2.3481622834477404E-002
 Born           2   3.2025910545226057E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8288468953755008     
 Born           1   2.3481622834445093E-002
 Born           2   3.2025910527698113E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5266692331938585     
 Born           1   2.5499478173087183E-002
 Born           2   3.6227852660832311E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9106448474318170     
 Born           1   2.3481622834616168E-002
 Born           2   3.2025910537141615E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8288468953789252     
 Born           1   2.3481622834491372E-002
 Born           2   3.2025910533777736E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8668918754664880     
 Born           1   2.3481622834661396E-002
 Born           2   3.2025910536212298E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9182027643099910     
 Born           1   2.5499478173077319E-002
 Born           2   3.6227852666759096E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.276705233460603     
 Born           1   1.7480611684225607E-002
 Born           2   1.7310293515119685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0999586957518659     
 Born           1   2.4520969904142043E-002
 Born           2   3.5106727473624037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7953724726513349     
 Born           1   2.2584290833978657E-002
 Born           2   3.1036439781690210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7547708988333750     
 Born           1   2.2584290833798561E-002
 Born           2   3.1036439775659105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5979478205144630     
 Born           1   2.2584290834033380E-002
 Born           2   3.1036439769710047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8025761251394832     
 Born           1   2.4520969904142258E-002
 Born           2   3.5106727468940039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3166366552286912     
 Born           1   2.2584290833850426E-002
 Born           2   3.1036439769431136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5979478205078781     
 Born           1   2.2584290833796691E-002
 Born           2   3.1036439771018225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3166372246317790     
 Born           1   2.4520969904139225E-002
 Born           2   3.5106727469782214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7953724726474574     
 Born           1   2.2584290833974854E-002
 Born           2   3.1036439768310322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5979478205112363     
 Born           1   2.2584290833849687E-002
 Born           2   3.1036439774663936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7547708988172179     
 Born           1   2.2584290834029928E-002
 Born           2   3.1036439773770350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8025761251357220     
 Born           1   2.4520969904142757E-002
 Born           2   3.5106727474174710E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.29676969204695     
 Born           1   1.7480611684225607E-002
 Born           2   1.7310293515119685E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0999586957518659     
 Born           1   2.4520969904142043E-002
 Born           2   3.5106727473624037E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7953724726513349     
 Born           1   2.2584290833978657E-002
 Born           2   3.1036439781690210E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7547708988333750     
 Born           1   2.2584290833798561E-002
 Born           2   3.1036439775659105E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5979478205144630     
 Born           1   2.2584290834033380E-002
 Born           2   3.1036439769710047E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8025761251394832     
 Born           1   2.4520969904142258E-002
 Born           2   3.5106727468940039E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3166366552286912     
 Born           1   2.2584290833850426E-002
 Born           2   3.1036439769431136E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5979478205078781     
 Born           1   2.2584290833796691E-002
 Born           2   3.1036439771018225E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3166372246317790     
 Born           1   2.4520969904139225E-002
 Born           2   3.5106727469782214E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7953724726474574     
 Born           1   2.2584290833974854E-002
 Born           2   3.1036439768310322E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5979478205112363     
 Born           1   2.2584290833849687E-002
 Born           2   3.1036439774663936E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7547708988172179     
 Born           1   2.2584290834029928E-002
 Born           2   3.1036439773770350E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8025761251357220     
 Born           1   2.4520969904142757E-002
 Born           2   3.5106727474174710E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.80202231817852     
 Born           1   1.4855495389106037E-002
 Born           2   1.5073471642889939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2497630737280057     
 Born           1   2.0841422554130701E-002
 Born           2   3.0619994791212180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4103899589874795     
 Born           1   1.9206172528877762E-002
 Born           2   2.7074575148325818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3797781148966943     
 Born           1   1.9206172528713608E-002
 Born           2   2.7074575156685935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8266875328085601     
 Born           1   1.9206172528930879E-002
 Born           2   2.7074575144933885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4162985681628546     
 Born           1   2.0841422554127804E-002
 Born           2   3.0619994803076063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6122766064723293     
 Born           1   1.9206172528771371E-002
 Born           2   2.7074575156390920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8266875328033292     
 Born           1   1.9206172528711016E-002
 Born           2   2.7074575153382781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6122771457235618     
 Born           1   2.0841422554135007E-002
 Born           2   3.0619994801777995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4103899589845419     
 Born           1   1.9206172528874053E-002
 Born           2   2.7074575153531503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8266875328063201     
 Born           1   1.9206172528769817E-002
 Born           2   2.7074575154592554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3797781148850885     
 Born           1   1.9206172528929932E-002
 Born           2   2.7074575148778032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4162985681600244     
 Born           1   2.0841422554142203E-002
 Born           2   3.0619994788353884E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.39560050614637     
 Born           1   1.4855495389106037E-002
 Born           2   1.5073471642889939E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2497630737280057     
 Born           1   2.0841422554130701E-002
 Born           2   3.0619994791212180E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4103899589874795     
 Born           1   1.9206172528877762E-002
 Born           2   2.7074575148325818E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3797781148966943     
 Born           1   1.9206172528713608E-002
 Born           2   2.7074575156685935E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8266875328085601     
 Born           1   1.9206172528930879E-002
 Born           2   2.7074575144933885E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4162985681628546     
 Born           1   2.0841422554127804E-002
 Born           2   3.0619994803076063E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6122766064723293     
 Born           1   1.9206172528771371E-002
 Born           2   2.7074575156390920E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8266875328033292     
 Born           1   1.9206172528711016E-002
 Born           2   2.7074575153382781E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6122771457235618     
 Born           1   2.0841422554135007E-002
 Born           2   3.0619994801777995E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4103899589845419     
 Born           1   1.9206172528874053E-002
 Born           2   2.7074575153531503E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8266875328063201     
 Born           1   1.9206172528769817E-002
 Born           2   2.7074575154592554E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3797781148850885     
 Born           1   1.9206172528929932E-002
 Born           2   2.7074575148778032E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4162985681600244     
 Born           1   2.0841422554142203E-002
 Born           2   3.0619994788353884E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.088225888607369     
 Born           1   1.2267297071378417E-002
 Born           2   1.2767200576915943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6326355651337785     
 Born           1   1.7170160645859793E-002
 Born           2   2.5918159400073827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0699333763285759     
 Born           1   1.5832467777682841E-002
 Born           2   2.2921203365682292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0475760642158518     
 Born           1   1.5832467777544264E-002
 Born           2   2.2921203363525465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1444930100378974     
 Born           1   1.5832467777733124E-002
 Born           2   2.2921203365659866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0745608900990800     
 Born           1   1.7170160645861899E-002
 Born           2   2.5918159409095405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0216367516488751     
 Born           1   1.5832467777592882E-002
 Born           2   2.2921203367411073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1444930100338824     
 Born           1   1.5832467777539959E-002
 Born           2   2.2921203367586287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0216367501285886     
 Born           1   1.7170160645868588E-002
 Born           2   2.5918159397823304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0699333763263763     
 Born           1   1.5832467777680860E-002
 Born           2   2.2921203364266988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1444930100362996     
 Born           1   1.5832467777599481E-002
 Born           2   2.2921203363672385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0475760642074181     
 Born           1   1.5832467777732766E-002
 Born           2   2.2921203362137557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0745608900969610     
 Born           1   1.7170160645871825E-002
 Born           2   2.5918159403831590E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.61413914929631     
 Born           1   1.2267297071378417E-002
 Born           2   1.2767200576915943E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6326355651337785     
 Born           1   1.7170160645859793E-002
 Born           2   2.5918159400073827E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0699333763285759     
 Born           1   1.5832467777682841E-002
 Born           2   2.2921203365682292E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0475760642158518     
 Born           1   1.5832467777544264E-002
 Born           2   2.2921203363525465E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1444930100378974     
 Born           1   1.5832467777733124E-002
 Born           2   2.2921203365659866E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0745608900990800     
 Born           1   1.7170160645861899E-002
 Born           2   2.5918159409095405E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0216367516488751     
 Born           1   1.5832467777592882E-002
 Born           2   2.2921203367411073E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1444930100338824     
 Born           1   1.5832467777539959E-002
 Born           2   2.2921203367586287E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0216367501285886     
 Born           1   1.7170160645868588E-002
 Born           2   2.5918159397823304E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0699333763263763     
 Born           1   1.5832467777680860E-002
 Born           2   2.2921203364266988E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1444930100362996     
 Born           1   1.5832467777599481E-002
 Born           2   2.2921203363672385E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0475760642074181     
 Born           1   1.5832467777732766E-002
 Born           2   2.2921203362137557E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0745608900969610     
 Born           1   1.7170160645871825E-002
 Born           2   2.5918159403831590E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.676905734834651     
 Born           1   1.2167984775127519E-002
 Born           2   1.2766132020759089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7951098271756125     
 Born           1   1.7026302672378799E-002
 Born           2   2.5925211775801001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0112231481870251     
 Born           1   1.5703154865211080E-002
 Born           2   2.2928747489015198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99066716715079273     
 Born           1   1.5703154865074183E-002
 Born           2   2.2928747490531584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0270060290279415     
 Born           1   1.5703154865268267E-002
 Born           2   2.2928747489640211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0157841874888418     
 Born           1   1.7026302672379704E-002
 Born           2   2.5925211769733615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9713063578742938     
 Born           1   1.5703154865136515E-002
 Born           2   2.2928747487016167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0270060290240641     
 Born           1   1.5703154865076511E-002
 Born           2   2.2928747488174840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9713063563775450     
 Born           1   1.7026302672383132E-002
 Born           2   2.5925211775081260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0112231481849454     
 Born           1   1.5703154865215938E-002
 Born           2   2.2928747492176664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0270060290265519     
 Born           1   1.5703154865139790E-002
 Born           2   2.2928747484278140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99066716714305070     
 Born           1   1.5703154865268142E-002
 Born           2   2.2928747492553421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0157841874868474     
 Born           1   1.7026302672386015E-002
 Born           2   2.5925211773519887E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.01665341355266     
 Born           1   1.2167984775127519E-002
 Born           2   1.2766132020759089E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7951098271756125     
 Born           1   1.7026302672378799E-002
 Born           2   2.5925211775801001E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0112231481870251     
 Born           1   1.5703154865211080E-002
 Born           2   2.2928747489015198E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.99066716715079273     
 Born           1   1.5703154865074183E-002
 Born           2   2.2928747490531584E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0270060290279415     
 Born           1   1.5703154865268267E-002
 Born           2   2.2928747489640211E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0157841874888418     
 Born           1   1.7026302672379704E-002
 Born           2   2.5925211769733615E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9713063578742938     
 Born           1   1.5703154865136515E-002
 Born           2   2.2928747487016167E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0270060290240641     
 Born           1   1.5703154865076511E-002
 Born           2   2.2928747488174840E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9713063563775450     
 Born           1   1.7026302672383132E-002
 Born           2   2.5925211775081260E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0112231481849454     
 Born           1   1.5703154865215938E-002
 Born           2   2.2928747492176664E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0270060290265519     
 Born           1   1.5703154865139790E-002
 Born           2   2.2928747484278140E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.99066716714305070     
 Born           1   1.5703154865268142E-002
 Born           2   2.2928747492553421E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0157841874868474     
 Born           1   1.7026302672386015E-002
 Born           2   2.5925211773519887E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.379120796506783     
 Born           1   1.3114402762825625E-002
 Born           2   1.3811902222051699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8740741851251572     
 Born           1   1.8376200745999591E-002
 Born           2   2.8099528703914328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0306277883046482     
 Born           1   1.6950310146054311E-002
 Born           2   2.4852496785035189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0105888853666163     
 Born           1   1.6950310145917427E-002
 Born           2   2.4852496773826487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0662711305549148     
 Born           1   1.6950310146120914E-002
 Born           2   2.4852496779816792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0356445621519901     
 Born           1   1.8376200746001138E-002
 Born           2   2.8099528709590285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9446193931400231     
 Born           1   1.6950310145972022E-002
 Born           2   2.4852496780284185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0662711305507857     
 Born           1   1.6950310145909989E-002
 Born           2   2.4852496780566545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9446193916607943     
 Born           1   1.8376200746002783E-002
 Born           2   2.8099528710332788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0306277883025281     
 Born           1   1.6950310146059161E-002
 Born           2   2.4852496781617120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0662711305537149     
 Born           1   1.6950310145981463E-002
 Born           2   2.4852496777642164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0105888853591665     
 Born           1   1.6950310146124425E-002
 Born           2   2.4852496778020682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0356445621499797     
 Born           1   1.8376200746004594E-002
 Born           2   2.8099528706705528E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.92243022865449     
 Born           1   1.3114402762825625E-002
 Born           2   1.3811902222051699E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8740741851251572     
 Born           1   1.8376200745999591E-002
 Born           2   2.8099528703914328E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0306277883046482     
 Born           1   1.6950310146054311E-002
 Born           2   2.4852496785035189E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0105888853666163     
 Born           1   1.6950310145917427E-002
 Born           2   2.4852496773826487E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0662711305549148     
 Born           1   1.6950310146120914E-002
 Born           2   2.4852496779816792E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0356445621519901     
 Born           1   1.8376200746001138E-002
 Born           2   2.8099528709590285E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9446193931400231     
 Born           1   1.6950310145972022E-002
 Born           2   2.4852496780284185E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0662711305507857     
 Born           1   1.6950310145909989E-002
 Born           2   2.4852496780566545E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9446193916607943     
 Born           1   1.8376200746002783E-002
 Born           2   2.8099528710332788E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0306277883025281     
 Born           1   1.6950310146059161E-002
 Born           2   2.4852496781617120E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0662711305537149     
 Born           1   1.6950310145981463E-002
 Born           2   2.4852496777642164E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0105888853591665     
 Born           1   1.6950310146124425E-002
 Born           2   2.4852496778020682E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0356445621499797     
 Born           1   1.8376200746004594E-002
 Born           2   2.8099528706705528E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.871532241780486     
 Born           1   1.4124072729752775E-002
 Born           2   1.4924175653859469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1437035557620332     
 Born           1   1.9828351550301757E-002
 Born           2   3.0429798710109020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0531460818743661     
 Born           1   1.8291774803469971E-002
 Born           2   2.6914213068680406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0336546814989052     
 Born           1   1.8291774803314134E-002
 Born           2   2.6914213061971234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1118169769150890     
 Born           1   1.8291774803546327E-002
 Born           2   2.6914213067266538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0586719475237703     
 Born           1   1.9828351550313865E-002
 Born           2   3.0429798702540039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9768610125370558     
 Born           1   1.8291774803397703E-002
 Born           2   2.6914213059296480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1118169769107009     
 Born           1   1.8291774803311345E-002
 Born           2   2.6914213062166939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9768617865002025     
 Born           1   1.9828351550306281E-002
 Born           2   3.0429798714608246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0531460818722240     
 Born           1   1.8291774803476237E-002
 Born           2   2.6914213067920187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1118169769141151     
 Born           1   1.8291774803393425E-002
 Born           2   2.6914213064955165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0336546814918344     
 Born           1   1.8291774803556541E-002
 Born           2   2.6914213066400328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0586719475217421     
 Born           1   1.9828351550314448E-002
 Born           2   3.0429798709322658E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.80105409326836     
 Born           1   1.4124072729752775E-002
 Born           2   1.4924175653859469E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1437035557620332     
 Born           1   1.9828351550301757E-002
 Born           2   3.0429798710109020E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0531460818743661     
 Born           1   1.8291774803469971E-002
 Born           2   2.6914213068680406E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0336546814989052     
 Born           1   1.8291774803314134E-002
 Born           2   2.6914213061971234E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1118169769150890     
 Born           1   1.8291774803546327E-002
 Born           2   2.6914213067266538E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0586719475237703     
 Born           1   1.9828351550313865E-002
 Born           2   3.0429798702540039E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9768610125370558     
 Born           1   1.8291774803397703E-002
 Born           2   2.6914213059296480E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1118169769107009     
 Born           1   1.8291774803311345E-002
 Born           2   2.6914213062166939E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9768617865002025     
 Born           1   1.9828351550306281E-002
 Born           2   3.0429798714608246E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0531460818722240     
 Born           1   1.8291774803476237E-002
 Born           2   2.6914213067920187E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1118169769141151     
 Born           1   1.8291774803393425E-002
 Born           2   2.6914213064955165E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0336546814918344     
 Born           1   1.8291774803556541E-002
 Born           2   2.6914213066400328E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0586719475217421     
 Born           1   1.9828351550314448E-002
 Born           2   3.0429798709322658E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.135545876695701     
 Born           1   1.5148674198006978E-002
 Born           2   1.6050216218201801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5759400053734645     
 Born           1   2.1315823545927808E-002
 Born           2   3.2809512671384949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0779045842574273     
 Born           1   1.9665731792704932E-002
 Born           2   2.9019674523082999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589598975587800     
 Born           1   1.9665731792525312E-002
 Born           2   2.9019674524258620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1618727320630811     
 Born           1   1.9665731792786655E-002
 Born           2   2.9019674519221644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0839689499516585     
 Born           1   2.1315823545936561E-002
 Born           2   3.2809512672604304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0324323989945086     
 Born           1   1.9665731792618473E-002
 Born           2   2.9019674525919269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1618727320584190     
 Born           1   1.9665731792529159E-002
 Born           2   2.9019674515539378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0324333235144554     
 Born           1   2.1315823545941633E-002
 Born           2   3.2809512667027385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0779045842552506     
 Born           1   1.9665731792699120E-002
 Born           2   2.9019674523482104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1618727320623674     
 Born           1   1.9665731792624423E-002
 Born           2   2.9019674519154488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589598975521366     
 Born           1   1.9665731792799353E-002
 Born           2   2.9019674526648567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0839689499496135     
 Born           1   2.1315823545947767E-002
 Born           2   3.2809512662584751E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.02074956576297     
 Born           1   1.5148674198006978E-002
 Born           2   1.6050216218201801E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5759400053734645     
 Born           1   2.1315823545927808E-002
 Born           2   3.2809512671384949E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0779045842574273     
 Born           1   1.9665731792704932E-002
 Born           2   2.9019674523082999E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0589598975587800     
 Born           1   1.9665731792525312E-002
 Born           2   2.9019674524258620E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1618727320630811     
 Born           1   1.9665731792786655E-002
 Born           2   2.9019674519221644E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0839689499516585     
 Born           1   2.1315823545936561E-002
 Born           2   3.2809512672604304E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0324323989945086     
 Born           1   1.9665731792618473E-002
 Born           2   2.9019674525919269E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1618727320584190     
 Born           1   1.9665731792529159E-002
 Born           2   2.9019674515539378E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0324333235144554     
 Born           1   2.1315823545941633E-002
 Born           2   3.2809512667027385E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0779045842552506     
 Born           1   1.9665731792699120E-002
 Born           2   2.9019674523482104E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1618727320623674     
 Born           1   1.9665731792624423E-002
 Born           2   2.9019674519154488E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0589598975521366     
 Born           1   1.9665731792799353E-002
 Born           2   2.9019674526648567E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0839689499496135     
 Born           1   2.1315823545947767E-002
 Born           2   3.2809512662584751E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.837837690174815     
 Born           1   1.6103397456601096E-002
 Born           2   1.7097633290096151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.052300545210803     
 Born           1   2.2715860900237462E-002
 Born           2   3.5044101853710828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1027639112448837     
 Born           1   2.0958823908416968E-002
 Born           2   3.0996746994593141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0843143720917756     
 Born           1   2.0958823908241744E-002
 Born           2   3.0996746990045177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2121113376327974     
 Born           1   2.0958823908527085E-002
 Born           2   3.0996746995299688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1093479234951200     
 Born           1   2.2715860900238527E-002
 Born           2   3.5044101854286532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0877261541964822     
 Born           1   2.0958823908354841E-002
 Born           2   3.0996746990309600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2121113376278325     
 Born           1   2.0958823908238979E-002
 Born           2   3.0996746989677660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0877272230083985     
 Born           1   2.2715860900249171E-002
 Born           2   3.5044101851198603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1027639112426924     
 Born           1   2.0958823908434520E-002
 Born           2   3.0996746989438952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2121113376322992     
 Born           1   2.0958823908349918E-002
 Born           2   3.0996747002758965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0843143720856059     
 Born           1   2.0958823908529701E-002
 Born           2   3.0996746999841404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1093479234930603     
 Born           1   2.2715860900256131E-002
 Born           2   3.5044101850106899E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.74764099063952     
 Born           1   1.6103397456601096E-002
 Born           2   1.7097633290096151E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.052300545210803     
 Born           1   2.2715860900237462E-002
 Born           2   3.5044101853710828E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1027639112448837     
 Born           1   2.0958823908416968E-002
 Born           2   3.0996746994593141E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0843143720917756     
 Born           1   2.0958823908241744E-002
 Born           2   3.0996746990045177E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2121113376327974     
 Born           1   2.0958823908527085E-002
 Born           2   3.0996746995299688E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1093479234951200     
 Born           1   2.2715860900238527E-002
 Born           2   3.5044101854286532E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0877261541964822     
 Born           1   2.0958823908354841E-002
 Born           2   3.0996746990309600E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2121113376278325     
 Born           1   2.0958823908238979E-002
 Born           2   3.0996746989677660E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0877272230083985     
 Born           1   2.2715860900249171E-002
 Born           2   3.5044101851198603E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1027639112426924     
 Born           1   2.0958823908434520E-002
 Born           2   3.0996746989438952E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2121113376322992     
 Born           1   2.0958823908349918E-002
 Born           2   3.0996747002758965E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0843143720856059     
 Born           1   2.0958823908529701E-002
 Born           2   3.0996746999841404E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1093479234930603     
 Born           1   2.2715860900256131E-002
 Born           2   3.5044101850106899E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.230214287565758     
 Born           1   1.6867207924905245E-002
 Born           2   1.7934609369725664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.360142686950768     
 Born           1   2.3847439390710660E-002
 Born           2   3.6847086418214823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1240822679687159     
 Born           1   2.2003899027738569E-002
 Born           2   3.2591968530541033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1060101239469795     
 Born           1   2.2003899027550511E-002
 Born           2   3.2591968529643808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2551751962014817     
 Born           1   2.2003899027861516E-002
 Born           2   3.2591968528686478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1310931345975519     
 Born           1   2.3847439390720548E-002
 Born           2   3.6847086409124289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1347044479597055     
 Born           1   2.2003899027674610E-002
 Born           2   3.2591968536707582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2551751961963169     
 Born           1   2.2003899027547940E-002
 Born           2   3.2591968527045911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1347056346880660     
 Born           1   2.3847439390730679E-002
 Born           2   3.6847086409718663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1240822679664859     
 Born           1   2.2003899027747714E-002
 Born           2   3.2591968533869805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2551751962011766     
 Born           1   2.2003899027684650E-002
 Born           2   3.2591968526800806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1060101239412559     
 Born           1   2.2003899027880754E-002
 Born           2   3.2591968532850926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1310931345954818     
 Born           1   2.3847439390741850E-002
 Born           2   3.6847086407664174E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.83034717746756     
 Born           1   1.6867207924905245E-002
 Born           2   1.7934609369725664E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.360142686950768     
 Born           1   2.3847439390710660E-002
 Born           2   3.6847086418214823E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1240822679687159     
 Born           1   2.2003899027738569E-002
 Born           2   3.2591968530541033E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1060101239469795     
 Born           1   2.2003899027550511E-002
 Born           2   3.2591968529643808E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2551751962014817     
 Born           1   2.2003899027861516E-002
 Born           2   3.2591968528686478E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1310931345975519     
 Born           1   2.3847439390720548E-002
 Born           2   3.6847086409124289E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1347044479597055     
 Born           1   2.2003899027674610E-002
 Born           2   3.2591968536707582E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2551751961963169     
 Born           1   2.2003899027547940E-002
 Born           2   3.2591968527045911E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1347056346880660     
 Born           1   2.3847439390730679E-002
 Born           2   3.6847086409718663E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1240822679664859     
 Born           1   2.2003899027747714E-002
 Born           2   3.2591968533869805E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2551751962011766     
 Born           1   2.2003899027684650E-002
 Born           2   3.2591968526800806E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1060101239412559     
 Born           1   2.2003899027880754E-002
 Born           2   3.2591968532850926E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1310931345954818     
 Born           1   2.3847439390741850E-002
 Born           2   3.6847086407664174E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.171309914814728     
 Born           1   1.7306643691428286E-002
 Born           2   1.8415755173476445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.226282348149647     
 Born           1   2.4505655889006241E-002
 Born           2   3.7894403235477188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1373393154407743     
 Born           1   2.2611763314684497E-002
 Born           2   3.3518611680379193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1194620170114709     
 Born           1   2.2611763314485257E-002
 Born           2   3.3518611681831041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2819388257261055     
 Born           1   2.2611763314813661E-002
 Born           2   3.3518611685859489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1445995350344711     
 Born           1   2.4505655889017736E-002
 Born           2   3.7894403225052245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1635540625987835     
 Born           1   2.2611763314624108E-002
 Born           2   3.3518611668302143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2819388257207969     
 Born           1   2.2611763314484487E-002
 Born           2   3.3518611684727487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1635553180121221     
 Born           1   2.4505655889034961E-002
 Born           2   3.7894403225938635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1373393154385487     
 Born           1   2.2611763314709387E-002
 Born           2   3.3518611666423024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2819388257259434     
 Born           1   2.2611763314626467E-002
 Born           2   3.3518611687914208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1194620170060807     
 Born           1   2.2611763314836993E-002
 Born           2   3.3518611672835944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1445995350324325     
 Born           1   2.4505655889032051E-002
 Born           2   3.7894403232134444E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.37797260308497     
 Born           1   1.7306643691428286E-002
 Born           2   1.8415755173476445E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.226282348149647     
 Born           1   2.4505655889006241E-002
 Born           2   3.7894403235477188E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1373393154407743     
 Born           1   2.2611763314684497E-002
 Born           2   3.3518611680379193E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1194620170114709     
 Born           1   2.2611763314485257E-002
 Born           2   3.3518611681831041E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2819388257261055     
 Born           1   2.2611763314813661E-002
 Born           2   3.3518611685859489E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1445995350344711     
 Born           1   2.4505655889017736E-002
 Born           2   3.7894403225052245E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1635540625987835     
 Born           1   2.2611763314624108E-002
 Born           2   3.3518611668302143E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2819388257207969     
 Born           1   2.2611763314484487E-002
 Born           2   3.3518611684727487E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1635553180121221     
 Born           1   2.4505655889034961E-002
 Born           2   3.7894403225938635E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1373393154385487     
 Born           1   2.2611763314709387E-002
 Born           2   3.3518611666423024E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2819388257259434     
 Born           1   2.2611763314626467E-002
 Born           2   3.3518611687914208E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1194620170060807     
 Born           1   2.2611763314836993E-002
 Born           2   3.3518611672835944E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1445995350324325     
 Born           1   2.4505655889032051E-002
 Born           2   3.7894403232134444E-005
 end RHOVAL
10.11.2023 12:19:02:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:02:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71154288
          p =  0.74927703
          d =  9.54693874
          ns   9.54693874
          -------------------
          TOT 11.00485554
   ==========================
      2   s =  0.70895529
          p =  0.70718858
          d =  9.53974230
          ns   9.53974230
          -------------------
          TOT 10.95259800
   ==========================
      3   s =  0.70895534
          p =  0.70718863
          d =  9.53974260
          ns   9.53974260
          -------------------
          TOT 10.95259841
   ==========================
      4   s =  0.70895534
          p =  0.70718863
          d =  9.53974260
          ns   9.53974260
          -------------------
          TOT 10.95259841
   ==========================
      5   s =  0.70895534
          p =  0.70718863
          d =  9.53974260
          ns   9.53974260
          -------------------
          TOT 10.95259841
   ==========================
      6   s =  0.70895529
          p =  0.70718858
          d =  9.53974230
          ns   9.53974230
          -------------------
          TOT 10.95259800
   ==========================
      7   s =  0.70895534
          p =  0.70718863
          d =  9.53974260
          ns   9.53974260
          -------------------
          TOT 10.95259841
   ==========================
      8   s =  0.70895534
          p =  0.70718863
          d =  9.53974260
          ns   9.53974260
          -------------------
          TOT 10.95259841
   ==========================
      9   s =  0.70895529
          p =  0.70718858
          d =  9.53974230
          ns   9.53974230
          -------------------
          TOT 10.95259800
   ==========================
     10   s =  0.70895534
          p =  0.70718863
          d =  9.53974260
          ns   9.53974260
          -------------------
          TOT 10.95259841
   ==========================
     11   s =  0.70895534
          p =  0.70718863
          d =  9.53974260
          ns   9.53974260
          -------------------
          TOT 10.95259841
   ==========================
     12   s =  0.70895534
          p =  0.70718863
          d =  9.53974260
          ns   9.53974260
          -------------------
          TOT 10.95259841
   ==========================
     13   s =  0.70895529
          p =  0.70718858
          d =  9.53974230
          ns   9.53974230
          -------------------
          TOT 10.95259800

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

10.11.2023 12:19:02:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:02:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:19:02:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:02:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004856
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =     0.004856

  Atom    2 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047402

  Atom    3 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047402

  Atom    4 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047402

  Atom    5 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047402

  Atom    6 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047402

  Atom    7 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047402

  Atom    8 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047402

  Atom    9 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047402

  Atom   10 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047402

  Atom   11 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047402

  Atom   12 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047402

  Atom   13 charge in wigner seitz cell =   28.952598
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047402

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:19:02:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:02:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:02:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:02:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:19:02:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:02:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:02:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:02:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:19:03:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:03:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:03:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:03:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:03:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:03:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.6585D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.4199D-06
      rms-error for atom  2 :v+ + v- =  9.5479D-06
      rms-error non spherical contribution for atom   2 :v+ + v- =  6.3288D-06
      rms-error for atom  3 :v+ + v- =  9.6852D-06
      rms-error non spherical contribution for atom   3 :v+ + v- =  6.3412D-06
      rms-error for atom  4 :v+ + v- =  9.6852D-06
      rms-error non spherical contribution for atom   4 :v+ + v- =  6.3412D-06
      rms-error for atom  5 :v+ + v- =  9.6852D-06
      rms-error non spherical contribution for atom   5 :v+ + v- =  6.3412D-06
      rms-error for atom  6 :v+ + v- =  9.5479D-06
      rms-error non spherical contribution for atom   6 :v+ + v- =  6.3288D-06
      rms-error for atom  7 :v+ + v- =  9.6852D-06
      rms-error non spherical contribution for atom   7 :v+ + v- =  6.3412D-06
      rms-error for atom  8 :v+ + v- =  9.6852D-06
      rms-error non spherical contribution for atom   8 :v+ + v- =  6.3412D-06
      rms-error for atom  9 :v+ + v- =  9.5479D-06
      rms-error non spherical contribution for atom   9 :v+ + v- =  6.3288D-06
      rms-error for atom 10 :v+ + v- =  9.6852D-06
      rms-error non spherical contribution for atom  10 :v+ + v- =  6.3412D-06
      rms-error for atom 11 :v+ + v- =  9.6852D-06
      rms-error non spherical contribution for atom  11 :v+ + v- =  6.3412D-06
      rms-error for atom 12 :v+ + v- =  9.6852D-06
      rms-error non spherical contribution for atom  12 :v+ + v- =  6.3412D-06
      rms-error for atom 13 :v+ + v- =  9.5479D-06
      rms-error non spherical contribution for atom  13 :v+ + v- =  6.3288D-06
      ITERATION  11 average rms-error : v+ + v- =  1.3368D-05
10.11.2023 12:19:03:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:03:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):  11
      amj , ---> j=2, 10
          -7.52D-04 -9.93D-02 -5.89D-02 -9.31D-02  2.31D-01  5.48D-02 -1.76D-01
           5.85D-02  2.27D+00
10.11.2023 12:19:03:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:03:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.3755351872144572E-012
 cutting pot. ispin           1 iatom           1 ilm           3 rms   5.0770180535230656E-013
 cutting pot. ispin           1 iatom           1 ilm           4 rms   3.3084381705947195E-013
 cutting pot. ispin           1 iatom           1 ilm           5 rms   2.0111498785938010E-013
 cutting pot. ispin           1 iatom           1 ilm           6 rms   8.8410520880953720E-014
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.3035553792027796E-013
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.6603035995134719E-013
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.5395185164344581E-013
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.8519485401284920E-015
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.0858389126540728E-013
 cutting pot. ispin           1 iatom           1 ilm          13 rms   6.1629845123518535E-014
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.4318845492039949E-014
 cutting pot. ispin           1 iatom           1 ilm          15 rms   4.3045356066541146E-015
 cutting pot. ispin           1 iatom           1 ilm          16 rms   3.1513743182513918E-014
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.7636262410907111E-015
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.1151480693131915E-014
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.4523180142006043E-014
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.2630539254624687E-014
 cutting pot. ispin           1 iatom           1 ilm          22 rms   5.4367103407615007E-015
 cutting pot. ispin           1 iatom           1 ilm          23 rms   5.1992814933234113E-014
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.4369440016950361E-014
 cutting pot. ispin           1 iatom           2 ilm           3 rms   6.1071306252056764E-014
 cutting pot. ispin           1 iatom           2 ilm           6 rms   5.0752246049585734E-015
 cutting pot. ispin           1 iatom           2 ilm           8 rms   7.9362919525757429E-014
 cutting pot. ispin           1 iatom           2 ilm           9 rms   2.9155015238530485E-014
 cutting pot. ispin           1 iatom           2 ilm          11 rms   9.2685186189392484E-015
 cutting pot. ispin           1 iatom           2 ilm          13 rms   6.9642331438943675E-015
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.2795696437917133E-014
 cutting pot. ispin           1 iatom           2 ilm          17 rms   4.7381964282650537E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   6.2367400648257994E-015
 cutting pot. ispin           1 iatom           2 ilm          20 rms   5.1873966494163396E-015
 cutting pot. ispin           1 iatom           2 ilm          22 rms   3.6326139760671605E-015
 cutting pot. ispin           1 iatom           2 ilm          23 rms   3.1999802905611897E-014
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.2681086405088029E-014
 cutting pot. ispin           1 iatom           3 ilm           2 rms   3.9881960416605237E-013
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.3953619945240129E-013
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.0354829269043129E-013
 cutting pot. ispin           1 iatom           3 ilm          10 rms   3.7525259057090950E-014
 cutting pot. ispin           1 iatom           3 ilm          11 rms   8.2897874982849507E-015
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.3861873012631963E-014
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.2844519398936918E-015
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.4720919534885898E-014
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.4807770360828007E-014
 cutting pot. ispin           1 iatom           3 ilm          20 rms   5.3213354418082836E-015
 cutting pot. ispin           1 iatom           4 ilm           4 rms   2.2765412564909980E-013
 cutting pot. ispin           1 iatom           4 ilm           5 rms   5.6030199285691468E-015
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.0209256922014459E-013
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.8215176753317671E-015
 cutting pot. ispin           1 iatom           4 ilm          14 rms   4.0980103081558461E-014
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.8934285536982256E-014
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.4757914555041062E-015
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.0365488944757163E-014
 cutting pot. ispin           1 iatom           4 ilm          22 rms   4.6492886329384056E-015
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.5056966626340136E-014
 cutting pot. ispin           1 iatom           5 ilm           2 rms   6.4074383195478186E-013
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.8165341529620082E-013
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.6801180586391066E-014
 cutting pot. ispin           1 iatom           5 ilm          10 rms   6.9267738942855498E-014
 cutting pot. ispin           1 iatom           5 ilm          11 rms   4.4970641784058610E-015
 cutting pot. ispin           1 iatom           5 ilm          12 rms   5.0024154524602563E-014
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.6863284444259241E-015
 cutting pot. ispin           1 iatom           5 ilm          18 rms   7.7631195443656966E-015
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.3098057451222982E-014
 cutting pot. ispin           1 iatom           5 ilm          20 rms   8.5600123178600740E-015
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.0780184118549763E-013
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.1219330418453377E-014
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.9103070364318372E-013
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.9150587763102225E-013
 cutting pot. ispin           1 iatom           6 ilm          11 rms   6.2008061538945280E-015
 cutting pot. ispin           1 iatom           6 ilm          13 rms   3.5266992990839075E-014
 cutting pot. ispin           1 iatom           6 ilm          15 rms   5.6735226899247797E-014
 cutting pot. ispin           1 iatom           6 ilm          17 rms   3.5270443503372469E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   7.8490957968325038E-015
 cutting pot. ispin           1 iatom           6 ilm          20 rms   6.2730993578217967E-015
 cutting pot. ispin           1 iatom           6 ilm          22 rms   8.9350965144406071E-015
 cutting pot. ispin           1 iatom           6 ilm          23 rms   9.5623710180722229E-014
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.0187458759711675E-014
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.7812165475793171E-013
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.1633302044675360E-013
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.1476556958645675E-013
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.9988024398695584E-015
 cutting pot. ispin           1 iatom           7 ilm          14 rms   3.5009381967145532E-014
 cutting pot. ispin           1 iatom           7 ilm          16 rms   4.4401489652682443E-014
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.4650228254345083E-015
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.3674200221035753E-014
 cutting pot. ispin           1 iatom           7 ilm          22 rms   5.0722255457972599E-015
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.1144052356636869E-014
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.7468570553823426E-013
 cutting pot. ispin           1 iatom           8 ilm           5 rms   6.0366600055569236E-014
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.7929444624075366E-014
 cutting pot. ispin           1 iatom           8 ilm          11 rms   7.0551102691234055E-015
 cutting pot. ispin           1 iatom           8 ilm          14 rms   4.1691610585301449E-014
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.0216275364517535E-014
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.6274149176668534E-015
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.4861908655616322E-014
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.5049521940847279E-015
 cutting pot. ispin           1 iatom           8 ilm          24 rms   6.8887356253669718E-015
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.8959568598683165E-013
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.2424071425457669E-013
 cutting pot. ispin           1 iatom           9 ilm           8 rms   4.8020021737420714E-014
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.7763525749504041E-013
 cutting pot. ispin           1 iatom           9 ilm          11 rms   6.3899577692917431E-015
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.5018801559475422E-014
 cutting pot. ispin           1 iatom           9 ilm          15 rms   5.5185485118027597E-014
 cutting pot. ispin           1 iatom           9 ilm          17 rms   5.0063085059848780E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.6428127068446238E-014
 cutting pot. ispin           1 iatom           9 ilm          20 rms   6.9768225228944750E-015
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.3372872415678334E-015
 cutting pot. ispin           1 iatom           9 ilm          23 rms   6.7420514925657035E-014
 cutting pot. ispin           1 iatom           9 ilm          24 rms   7.3101702310678670E-015
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.9311898094663791E-013
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.3236856247687002E-013
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1294089532980420E-013
 cutting pot. ispin           1 iatom          10 ilm          10 rms   2.5150966169134976E-014
 cutting pot. ispin           1 iatom          10 ilm          11 rms   1.2405138708019370E-014
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.9146831549042569E-014
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.2610498445395375E-015
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.1006966338763865E-014
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.4376314624726961E-014
 cutting pot. ispin           1 iatom          10 ilm          20 rms   4.9218291840879962E-015
 cutting pot. ispin           1 iatom          11 ilm           4 rms   3.2548730604808197E-013
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.8178315085509130E-013
 cutting pot. ispin           1 iatom          11 ilm           8 rms   9.3487760751833681E-014
 cutting pot. ispin           1 iatom          11 ilm          11 rms   5.3620645933288898E-015
 cutting pot. ispin           1 iatom          11 ilm          14 rms   3.6729158099265187E-014
 cutting pot. ispin           1 iatom          11 ilm          16 rms   3.3826536350009668E-014
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.4930146923271193E-015
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.9763545341045315E-014
 cutting pot. ispin           1 iatom          11 ilm          22 rms   3.5620543665146078E-015
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.4200575193620251E-014
 cutting pot. ispin           1 iatom          12 ilm           2 rms   7.5399062790490731E-013
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.5092939704508725E-013
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.8596353353699740E-014
 cutting pot. ispin           1 iatom          12 ilm          10 rms   8.7175806118489923E-014
 cutting pot. ispin           1 iatom          12 ilm          11 rms   9.8731915774921981E-015
 cutting pot. ispin           1 iatom          12 ilm          12 rms   7.8037591457198903E-014
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.3431608769448504E-015
 cutting pot. ispin           1 iatom          12 ilm          18 rms   5.4174273955101846E-015
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.3231276294315538E-014
 cutting pot. ispin           1 iatom          12 ilm          20 rms   4.8006544763042951E-015
 cutting pot. ispin           1 iatom          13 ilm           3 rms   4.1780472451072029E-013
 cutting pot. ispin           1 iatom          13 ilm           6 rms   7.1025739092126375E-014
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.1843699926358964E-013
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.2942307538027175E-013
 cutting pot. ispin           1 iatom          13 ilm          11 rms   5.1454136846296648E-015
 cutting pot. ispin           1 iatom          13 ilm          13 rms   4.9900271288661064E-014
 cutting pot. ispin           1 iatom          13 ilm          15 rms   9.4462506890859420E-015
 cutting pot. ispin           1 iatom          13 ilm          17 rms   3.3270400798716453E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   8.7348643849330621E-015
 cutting pot. ispin           1 iatom          13 ilm          20 rms   4.3954916955733185E-015
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.0671871251570206E-014
 cutting pot. ispin           1 iatom          13 ilm          23 rms   5.3084681408583257E-014
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.4088688554547768E-014
10.11.2023 12:19:03:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:03:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:03:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:03:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.33867701 p =  -428.61243626

       valence  contribution :  s =    -0.29099747 p =    -0.20833518
                                d =    -1.84848748
                                ns      0.00087659
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.29805681
                                   band energy per atom :   -2.3469435427

     coulomb  contribution :   0   1423.36988180  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000869
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36987311

     ex.-cor. contribution :   0   -130.08387624  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146187
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08241437

     eff. pot. contribution     :  -2704.45269402
     total double counting contribution                 :  -1411.16523528

   Total contribution of atom  1 = -3309.46329209
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30707913 p =  -428.54669841

       valence  contribution :  s =    -0.27767544 p =    -0.19175201
                                d =    -1.79170254
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11381836
                                   band energy per atom :   -2.2600408075

     coulomb  contribution :   0   1422.65717662  1     -0.00010449
                               2      0.00000241  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65706760

     ex.-cor. contribution :   0   -130.04658345  1     -0.00007415
                               2     -0.00000568  3     -0.00000136
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04502979

     eff. pot. contribution     :  -2703.91269576
     total double counting contribution                 :  -1411.30065796

   Total contribution of atom  2 = -3309.41447631
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30707972 p =  -428.54669965

       valence  contribution :  s =    -0.27767547 p =    -0.19175203
                                d =    -1.79170351
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11382119
                                   band energy per atom :   -2.2600418229

     coulomb  contribution :   0   1422.65720572  1     -0.00010449
                               2      0.00000241  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65709670

     ex.-cor. contribution :   0   -130.04658471  1     -0.00007415
                               2     -0.00000568  3     -0.00000136
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04503105

     eff. pot. contribution     :  -2703.91272097
     total double counting contribution                 :  -1411.30065532

   Total contribution of atom  3 = -3309.41447651
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30707972 p =  -428.54669965

       valence  contribution :  s =    -0.27767547 p =    -0.19175203
                                d =    -1.79170351
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11382119
                                   band energy per atom :   -2.2600418229

     coulomb  contribution :   0   1422.65720572  1     -0.00010449
                               2      0.00000241  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65709670

     ex.-cor. contribution :   0   -130.04658471  1     -0.00007415
                               2     -0.00000568  3     -0.00000136
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04503105

     eff. pot. contribution     :  -2703.91272097
     total double counting contribution                 :  -1411.30065532

   Total contribution of atom  4 = -3309.41447651
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30707972 p =  -428.54669965

       valence  contribution :  s =    -0.27767547 p =    -0.19175203
                                d =    -1.79170351
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11382119
                                   band energy per atom :   -2.2600418229

     coulomb  contribution :   0   1422.65720572  1     -0.00010449
                               2      0.00000241  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65709670

     ex.-cor. contribution :   0   -130.04658471  1     -0.00007415
                               2     -0.00000568  3     -0.00000136
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04503105

     eff. pot. contribution     :  -2703.91272097
     total double counting contribution                 :  -1411.30065532

   Total contribution of atom  5 = -3309.41447651
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30707913 p =  -428.54669841

       valence  contribution :  s =    -0.27767544 p =    -0.19175201
                                d =    -1.79170254
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11381836
                                   band energy per atom :   -2.2600408075

     coulomb  contribution :   0   1422.65717662  1     -0.00010449
                               2      0.00000241  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65706760

     ex.-cor. contribution :   0   -130.04658345  1     -0.00007415
                               2     -0.00000568  3     -0.00000136
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04502979

     eff. pot. contribution     :  -2703.91269576
     total double counting contribution                 :  -1411.30065796

   Total contribution of atom  6 = -3309.41447631
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30707972 p =  -428.54669965

       valence  contribution :  s =    -0.27767547 p =    -0.19175203
                                d =    -1.79170351
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11382119
                                   band energy per atom :   -2.2600418229

     coulomb  contribution :   0   1422.65720572  1     -0.00010449
                               2      0.00000241  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65709670

     ex.-cor. contribution :   0   -130.04658471  1     -0.00007415
                               2     -0.00000568  3     -0.00000136
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04503105

     eff. pot. contribution     :  -2703.91272097
     total double counting contribution                 :  -1411.30065532

   Total contribution of atom  7 = -3309.41447651
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30707972 p =  -428.54669965

       valence  contribution :  s =    -0.27767547 p =    -0.19175203
                                d =    -1.79170351
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11382119
                                   band energy per atom :   -2.2600418229

     coulomb  contribution :   0   1422.65720572  1     -0.00010449
                               2      0.00000241  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65709670

     ex.-cor. contribution :   0   -130.04658471  1     -0.00007415
                               2     -0.00000568  3     -0.00000136
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04503105

     eff. pot. contribution     :  -2703.91272097
     total double counting contribution                 :  -1411.30065532

   Total contribution of atom  8 = -3309.41447651
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30707913 p =  -428.54669841

       valence  contribution :  s =    -0.27767544 p =    -0.19175201
                                d =    -1.79170254
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11381836
                                   band energy per atom :   -2.2600408075

     coulomb  contribution :   0   1422.65717662  1     -0.00010449
                               2      0.00000241  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65706760

     ex.-cor. contribution :   0   -130.04658345  1     -0.00007415
                               2     -0.00000568  3     -0.00000136
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04502979

     eff. pot. contribution     :  -2703.91269576
     total double counting contribution                 :  -1411.30065796

   Total contribution of atom  9 = -3309.41447631
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30707972 p =  -428.54669965

       valence  contribution :  s =    -0.27767547 p =    -0.19175203
                                d =    -1.79170351
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11382119
                                   band energy per atom :   -2.2600418229

     coulomb  contribution :   0   1422.65720572  1     -0.00010449
                               2      0.00000241  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65709670

     ex.-cor. contribution :   0   -130.04658471  1     -0.00007415
                               2     -0.00000568  3     -0.00000136
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04503105

     eff. pot. contribution     :  -2703.91272097
     total double counting contribution                 :  -1411.30065532

   Total contribution of atom 10 = -3309.41447651
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30707972 p =  -428.54669965

       valence  contribution :  s =    -0.27767547 p =    -0.19175203
                                d =    -1.79170351
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11382119
                                   band energy per atom :   -2.2600418229

     coulomb  contribution :   0   1422.65720572  1     -0.00010449
                               2      0.00000241  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65709670

     ex.-cor. contribution :   0   -130.04658471  1     -0.00007415
                               2     -0.00000568  3     -0.00000136
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04503105

     eff. pot. contribution     :  -2703.91272097
     total double counting contribution                 :  -1411.30065532

   Total contribution of atom 11 = -3309.41447651
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30707972 p =  -428.54669965

       valence  contribution :  s =    -0.27767547 p =    -0.19175203
                                d =    -1.79170351
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11382119
                                   band energy per atom :   -2.2600418229

     coulomb  contribution :   0   1422.65720572  1     -0.00010449
                               2      0.00000241  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65709670

     ex.-cor. contribution :   0   -130.04658471  1     -0.00007415
                               2     -0.00000568  3     -0.00000136
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04503105

     eff. pot. contribution     :  -2703.91272097
     total double counting contribution                 :  -1411.30065532

   Total contribution of atom 12 = -3309.41447651
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30707913 p =  -428.54669841

       valence  contribution :  s =    -0.27767544 p =    -0.19175201
                                d =    -1.79170254
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11381836
                                   band energy per atom :   -2.2600408075

     coulomb  contribution :   0   1422.65717662  1     -0.00010449
                               2      0.00000241  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65706760

     ex.-cor. contribution :   0   -130.04658345  1     -0.00007415
                               2     -0.00000568  3     -0.00000136
                               4      0.00163485
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04502979

     eff. pot. contribution     :  -2703.91269576
     total double counting contribution                 :  -1411.30065796

   Total contribution of atom 13 = -3309.41447631
                                   sum of band energies :  -29.4674413562
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43700939
                                eV  :  -585354.67346235
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:19:03:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           12
10.11.2023 12:19:03:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1061.8745699288909     
 Born           1   1.2396949431255961E-002
 Born           2   1.0019244490684534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1983398186431247     
 Born           1   1.7729922729006906E-002
 Born           2   2.0453007027139842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6043772987999669     
 Born           1   1.6260047205655170E-002
 Born           2   1.8059801777652860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6043793667951820     
 Born           1   1.6260047205551315E-002
 Born           2   1.8059801806793355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2078815102746114     
 Born           1   1.6260047205652339E-002
 Born           2   1.8059801795747954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6043644994469513     
 Born           1   1.7729922729011520E-002
 Born           2   2.0453007039590091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2079091830250510     
 Born           1   1.6260047205541778E-002
 Born           2   1.8059801811753079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2079112510202243     
 Born           1   1.6260047205538350E-002
 Born           2   1.8059801805405170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2079091783729901     
 Born           1   1.7729922729015583E-002
 Born           2   2.0453007038314425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6043772987932456     
 Born           1   1.6260047205623549E-002
 Born           2   1.8059801791697005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2078815102650466     
 Born           1   1.6260047205597223E-002
 Born           2   1.8059801769197455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6043793667552730     
 Born           1   1.6260047205625770E-002
 Born           2   1.8059801810290927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6043644994413508     
 Born           1   1.7729922728995377E-002
 Born           2   2.0453007019921451E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8781899214409     
 Born           1   1.2396949431255961E-002
 Born           2   1.0019244490684534E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6055831181931124     
 Born           1   1.7729922729006906E-002
 Born           2   2.0453007027139842E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6043772987999669     
 Born           1   1.6260047205655170E-002
 Born           2   1.8059801777652860E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6043793667951820     
 Born           1   1.6260047205551315E-002
 Born           2   1.8059801806793355E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2078815102746114     
 Born           1   1.6260047205652339E-002
 Born           2   1.8059801795747954E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6043644994469513     
 Born           1   1.7729922729011520E-002
 Born           2   2.0453007039590091E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2079091830250510     
 Born           1   1.6260047205541778E-002
 Born           2   1.8059801811753079E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2079112510202243     
 Born           1   1.6260047205538350E-002
 Born           2   1.8059801805405170E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2079091783729901     
 Born           1   1.7729922729015583E-002
 Born           2   2.0453007038314425E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6043772987932456     
 Born           1   1.6260047205623549E-002
 Born           2   1.8059801791697005E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2078815102650466     
 Born           1   1.6260047205597223E-002
 Born           2   1.8059801769197455E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6043793667552730     
 Born           1   1.6260047205625770E-002
 Born           2   1.8059801810290927E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6043644994413508     
 Born           1   1.7729922728995377E-002
 Born           2   2.0453007019921451E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.335955788352834     
 Born           1   1.2269685764416279E-002
 Born           2   9.8970669156808011E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1292847480987200     
 Born           1   1.7556320441958356E-002
 Born           2   2.0219508558273768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5981856076865819     
 Born           1   1.6100177079732839E-002
 Born           2   1.7852859663951198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5981876642353803     
 Born           1   1.6100177079664310E-002
 Born           2   1.7852859643960614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1955007951604157     
 Born           1   1.6100177079740655E-002
 Born           2   1.7852859691604615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5981728331609628     
 Born           1   1.7556320441936266E-002
 Born           2   2.0219508555139909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1955284067891689     
 Born           1   1.6100177079652764E-002
 Born           2   1.7852859666232102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1955304633378550     
 Born           1   1.6100177079657583E-002
 Born           2   1.7852859633959971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1955284021505035     
 Born           1   1.7556320441914273E-002
 Born           2   2.0219508592735500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5981856076798806     
 Born           1   1.6100177079738449E-002
 Born           2   1.7852859663011337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1955007951508829     
 Born           1   1.6100177079676137E-002
 Born           2   1.7852859641077470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5981876641956063     
 Born           1   1.6100177079780838E-002
 Born           2   1.7852859677591664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5981728331553828     
 Born           1   1.7556320441947947E-002
 Born           2   2.0219508559713568E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8455461062456     
 Born           1   1.2269685764416279E-002
 Born           2   9.8970669156808011E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5329278107807234     
 Born           1   1.7556320441958356E-002
 Born           2   2.0219508558273768E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5981856076865819     
 Born           1   1.6100177079732839E-002
 Born           2   1.7852859663951198E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5981876642353803     
 Born           1   1.6100177079664310E-002
 Born           2   1.7852859643960614E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1955007951604157     
 Born           1   1.6100177079740655E-002
 Born           2   1.7852859691604615E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5981728331609628     
 Born           1   1.7556320441936266E-002
 Born           2   2.0219508555139909E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1955284067891689     
 Born           1   1.6100177079652764E-002
 Born           2   1.7852859666232102E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1955304633378550     
 Born           1   1.6100177079657583E-002
 Born           2   1.7852859633959971E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1955284021505035     
 Born           1   1.7556320441914273E-002
 Born           2   2.0219508592735500E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5981856076798806     
 Born           1   1.6100177079738449E-002
 Born           2   1.7852859663011337E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1955007951508829     
 Born           1   1.6100177079676137E-002
 Born           2   1.7852859641077470E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5981876641956063     
 Born           1   1.6100177079780838E-002
 Born           2   1.7852859677591664E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5981728331553828     
 Born           1   1.7556320441947947E-002
 Born           2   2.0219508559713568E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.017955568543940     
 Born           1   1.2008397461394685E-002
 Born           2   9.6569732118995240E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9866796060244640     
 Born           1   1.7196774265793670E-002
 Born           2   1.9750587694512730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5858005130784112     
 Born           1   1.5769404254738915E-002
 Born           2   1.7437914505175572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5858025464308052     
 Born           1   1.5769404254679487E-002
 Born           2   1.7437914505618489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1707357111742445     
 Born           1   1.5769404254771080E-002
 Born           2   1.7437914494934900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5857877881455154     
 Born           1   1.7196774265785773E-002
 Born           2   1.9750587677292581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1707632003827166     
 Born           1   1.5769404254673901E-002
 Born           2   1.7437914474266472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1707652337348220     
 Born           1   1.5769404254666403E-002
 Born           2   1.7437914474031499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1707631957684130     
 Born           1   1.7196774265788150E-002
 Born           2   1.9750587684349263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5858005130717525     
 Born           1   1.5769404254747800E-002
 Born           2   1.7437914491956640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1707357111647623     
 Born           1   1.5769404254638124E-002
 Born           2   1.7437914514542110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5858025463912919     
 Born           1   1.5769404254767264E-002
 Born           2   1.7437914483718987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5857877881399718     
 Born           1   1.7196774265772916E-002
 Born           2   1.9750587685056668E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2561122814338     
 Born           1   1.2008397461394685E-002
 Born           2   9.6569732118995240E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3830140045720727     
 Born           1   1.7196774265793670E-002
 Born           2   1.9750587694512730E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5858005130784112     
 Born           1   1.5769404254738915E-002
 Born           2   1.7437914505175572E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5858025464308052     
 Born           1   1.5769404254679487E-002
 Born           2   1.7437914505618489E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1707357111742445     
 Born           1   1.5769404254771080E-002
 Born           2   1.7437914494934900E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5857877881455154     
 Born           1   1.7196774265785773E-002
 Born           2   1.9750587677292581E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1707632003827166     
 Born           1   1.5769404254673901E-002
 Born           2   1.7437914474266472E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1707652337348220     
 Born           1   1.5769404254666403E-002
 Born           2   1.7437914474031499E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1707631957684130     
 Born           1   1.7196774265788150E-002
 Born           2   1.9750587684349263E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5858005130717525     
 Born           1   1.5769404254747800E-002
 Born           2   1.7437914491956640E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1707357111647623     
 Born           1   1.5769404254638124E-002
 Born           2   1.7437914514542110E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5858025463912919     
 Born           1   1.5769404254767264E-002
 Born           2   1.7437914483718987E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5857877881399718     
 Born           1   1.7196774265772916E-002
 Born           2   1.9750587685056668E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.804774412309964     
 Born           1   1.1916620631761812E-002
 Born           2   9.5749474538813502E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9379616988497426     
 Born           1   1.7069739926790329E-002
 Born           2   1.9589445557129323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5795979829417246     
 Born           1   1.5652607618733064E-002
 Born           2   1.7295370689269065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5796000069214240     
 Born           1   1.5652607618614613E-002
 Born           2   1.7295370732248140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1583329561829299     
 Born           1   1.5652607618731194E-002
 Born           2   1.7295370713850300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5795852843141800     
 Born           1   1.7069739926789815E-002
 Born           2   1.9589445573010825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1583603833940304     
 Born           1   1.5652607618639690E-002
 Born           2   1.7295370696692292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1583624073733834     
 Born           1   1.5652607618631846E-002
 Born           2   1.7295370716482343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1583603787887773     
 Born           1   1.7069739926790325E-002
 Born           2   1.9589445562216820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5795979829350832     
 Born           1   1.5652607618735014E-002
 Born           2   1.7295370700121949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1583329561734841     
 Born           1   1.5652607618644818E-002
 Born           2   1.7295370722447277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5796000068820311     
 Born           1   1.5652607618728356E-002
 Born           2   1.7295370711737532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5795852843086613     
 Born           1   1.7069739926778613E-002
 Born           2   1.9589445567746644E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4318666850450     
 Born           1   1.1916620631761812E-002
 Born           2   9.5749474538813502E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3315459593374248     
 Born           1   1.7069739926790329E-002
 Born           2   1.9589445557129323E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5795979829417246     
 Born           1   1.5652607618733064E-002
 Born           2   1.7295370689269065E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5796000069214240     
 Born           1   1.5652607618614613E-002
 Born           2   1.7295370732248140E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1583329561829299     
 Born           1   1.5652607618731194E-002
 Born           2   1.7295370713850300E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5795852843141800     
 Born           1   1.7069739926789815E-002
 Born           2   1.9589445573010825E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1583603833940304     
 Born           1   1.5652607618639690E-002
 Born           2   1.7295370696692292E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1583624073733834     
 Born           1   1.5652607618631846E-002
 Born           2   1.7295370716482343E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1583603787887773     
 Born           1   1.7069739926790325E-002
 Born           2   1.9589445562216820E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5795979829350832     
 Born           1   1.5652607618735014E-002
 Born           2   1.7295370700121949E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1583329561734841     
 Born           1   1.5652607618644818E-002
 Born           2   1.7295370722447277E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5796000068820311     
 Born           1   1.5652607618728356E-002
 Born           2   1.7295370711737532E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5795852843086613     
 Born           1   1.7069739926778613E-002
 Born           2   1.9589445567746644E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.5795979829377624     
 Born           1   1.1939938853792433E-002
 Born           2   9.6028420681796086E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9513570349179918     
 Born           1   1.7099941413292429E-002
 Born           2   1.9643941278826718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5717441061418471     
 Born           1   1.5680596429993636E-002
 Born           2   1.7343579237016045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5717461254502809     
 Born           1   1.5680596429894406E-002
 Born           2   1.7343579216878904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1426273345158435     
 Born           1   1.5680596430014519E-002
 Born           2   1.7343579221406661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5717314453427544     
 Born           1   1.7099941413290319E-002
 Born           2   1.9643941297369872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1426546813970573     
 Born           1   1.5680596429895076E-002
 Born           2   1.7343579221167828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1426567007051380     
 Born           1   1.5680596429881143E-002
 Born           2   1.7343579223384276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1426546767940673     
 Born           1   1.7099941413305245E-002
 Born           2   1.9643941277413284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5717441061352249     
 Born           1   1.5680596429987755E-002
 Born           2   1.7343579235402132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1426273345064200     
 Born           1   1.5680596429909075E-002
 Born           2   1.7343579223708297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5717461254109888     
 Born           1   1.5680596430003548E-002
 Born           2   1.7343579230441965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5717314453372411     
 Born           1   1.7099941413280768E-002
 Born           2   1.9643941286356312E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6605252223510     
 Born           1   1.1939938853792433E-002
 Born           2   9.6028420681796086E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3443483318995906     
 Born           1   1.7099941413292429E-002
 Born           2   1.9643941278826718E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5717441061418471     
 Born           1   1.5680596429993636E-002
 Born           2   1.7343579237016045E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5717461254502809     
 Born           1   1.5680596429894406E-002
 Born           2   1.7343579216878904E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1426273345158435     
 Born           1   1.5680596430014519E-002
 Born           2   1.7343579221406661E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5717314453427544     
 Born           1   1.7099941413290319E-002
 Born           2   1.9643941297369872E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1426546813970573     
 Born           1   1.5680596429895076E-002
 Born           2   1.7343579221167828E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1426567007051380     
 Born           1   1.5680596429881143E-002
 Born           2   1.7343579223384276E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1426546767940673     
 Born           1   1.7099941413305245E-002
 Born           2   1.9643941277413284E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5717441061352249     
 Born           1   1.5680596429987755E-002
 Born           2   1.7343579235402132E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1426273345064200     
 Born           1   1.5680596429909075E-002
 Born           2   1.7343579223708297E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5717461254109888     
 Born           1   1.5680596430003548E-002
 Born           2   1.7343579230441965E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5717314453372411     
 Born           1   1.7099941413280768E-002
 Born           2   1.9643941286356312E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9522938127630209     
 Born           1   1.1982656152082872E-002
 Born           2   9.6537396332023228E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9758509530759882     
 Born           1   1.7155337368791910E-002
 Born           2   1.9743393310381128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5577817594272805     
 Born           1   1.5731926161308606E-002
 Born           2   1.7431556576443618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5577837704555866     
 Born           1   1.5731926161205171E-002
 Born           2   1.7431556589719971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1147064305219487     
 Born           1   1.5731926161321668E-002
 Born           2   1.7431556581368884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5577691659043276     
 Born           1   1.7155337368812376E-002
 Born           2   1.9743393282128632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1147336345676608     
 Born           1   1.5731926161218459E-002
 Born           2   1.7431556586434788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1147356455956059     
 Born           1   1.5731926161209105E-002
 Born           2   1.7431556584548500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1147336299687325     
 Born           1   1.7155337368804514E-002
 Born           2   1.9743393286013843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5577817594206889     
 Born           1   1.5731926161291938E-002
 Born           2   1.7431556604597688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1147064305125740     
 Born           1   1.5731926161228392E-002
 Born           2   1.7431556585959799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5577837704164823     
 Born           1   1.5731926161288955E-002
 Born           2   1.7431556588635430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5577691658988377     
 Born           1   1.7155337368795903E-002
 Born           2   1.9743393296869990E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7485787187193     
 Born           1   1.1982656152082872E-002
 Born           2   9.6537396332023228E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3677773894371930     
 Born           1   1.7155337368791910E-002
 Born           2   1.9743393310381128E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5577817594272805     
 Born           1   1.5731926161308606E-002
 Born           2   1.7431556576443618E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5577837704555866     
 Born           1   1.5731926161205171E-002
 Born           2   1.7431556589719971E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1147064305219487     
 Born           1   1.5731926161321668E-002
 Born           2   1.7431556581368884E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5577691659043276     
 Born           1   1.7155337368812376E-002
 Born           2   1.9743393282128632E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1147336345676608     
 Born           1   1.5731926161218459E-002
 Born           2   1.7431556586434788E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1147356455956059     
 Born           1   1.5731926161209105E-002
 Born           2   1.7431556584548500E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1147336299687325     
 Born           1   1.7155337368804514E-002
 Born           2   1.9743393286013843E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5577817594206889     
 Born           1   1.5731926161291938E-002
 Born           2   1.7431556604597688E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1147064305125740     
 Born           1   1.5731926161228392E-002
 Born           2   1.7431556585959799E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5577837704164823     
 Born           1   1.5731926161288955E-002
 Born           2   1.7431556588635430E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5577691658988377     
 Born           1   1.7155337368795903E-002
 Born           2   1.9743393296869990E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7947832784982030     
 Born           1   1.2046105958523861E-002
 Born           2   9.7288879888834208E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0121325838980377     
 Born           1   1.7237772474935083E-002
 Born           2   1.9890267975822692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5379889956004091     
 Born           1   1.5808293173844475E-002
 Born           2   1.7561483177807897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5379909949457242     
 Born           1   1.5808293173742421E-002
 Born           2   1.7561483207056995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0751262731771059     
 Born           1   1.5808293173838868E-002
 Born           2   1.7561483176591609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5379764975049834     
 Born           1   1.7237772474938736E-002
 Born           2   1.9890267951814468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0751532746802663     
 Born           1   1.5808293173759421E-002
 Born           2   1.7561483185288699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0751552740251906     
 Born           1   1.5808293173730153E-002
 Born           2   1.7561483192823772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0751532700872186     
 Born           1   1.7237772474950789E-002
 Born           2   1.9890267959159569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5379889955938686     
 Born           1   1.5808293173850147E-002
 Born           2   1.7561483176006099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0751262731678040     
 Born           1   1.5808293173746855E-002
 Born           2   1.7561483183320743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5379909949068806     
 Born           1   1.5808293173846029E-002
 Born           2   1.7561483179896908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5379764974995394     
 Born           1   1.7237772474911445E-002
 Born           2   1.9890267970459933E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8193923771930     
 Born           1   1.2046105958523861E-002
 Born           2   9.7288879888834208E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4025240711135822     
 Born           1   1.7237772474935083E-002
 Born           2   1.9890267975822692E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5379889956004091     
 Born           1   1.5808293173844475E-002
 Born           2   1.7561483177807897E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5379909949457242     
 Born           1   1.5808293173742421E-002
 Born           2   1.7561483207056995E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0751262731771059     
 Born           1   1.5808293173838868E-002
 Born           2   1.7561483176591609E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5379764975049834     
 Born           1   1.7237772474938736E-002
 Born           2   1.9890267951814468E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0751532746802663     
 Born           1   1.5808293173759421E-002
 Born           2   1.7561483185288699E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0751552740251906     
 Born           1   1.5808293173730153E-002
 Born           2   1.7561483192823772E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0751532700872186     
 Born           1   1.7237772474950789E-002
 Born           2   1.9890267959159569E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5379889955938686     
 Born           1   1.5808293173850147E-002
 Born           2   1.7561483176006099E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0751262731678040     
 Born           1   1.5808293173746855E-002
 Born           2   1.7561483183320743E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5379909949068806     
 Born           1   1.5808293173846029E-002
 Born           2   1.7561483179896908E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5379764974995394     
 Born           1   1.7237772474911445E-002
 Born           2   1.9890267970459933E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5199298069372738     
 Born           1   1.2132227229423550E-002
 Born           2   9.8301078858629739E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0612053909934156     
 Born           1   1.7349926549371997E-002
 Born           2   2.0088161733650820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5127590666393567     
 Born           1   1.5912162006889361E-002
 Born           2   1.7736538581900030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5127610511887313     
 Born           1   1.5912162006789927E-002
 Born           2   1.7736538593445787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0246732579323909     
 Born           1   1.5912162006872350E-002
 Born           2   1.7736538569656053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5127466902868365     
 Born           1   1.7349926549363549E-002
 Born           2   2.0088161737653271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0247000011478740     
 Born           1   1.5912162006788671E-002
 Born           2   1.7736538567186729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0247019856968338     
 Born           1   1.5912162006780035E-002
 Born           2   1.7736538597056322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0246999965624957     
 Born           1   1.7349926549370790E-002
 Born           2   2.0088161742800256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5127590666328739     
 Born           1   1.5912162006870682E-002
 Born           2   1.7736538592257511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0246732579231699     
 Born           1   1.5912162006776844E-002
 Born           2   1.7736538579858301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5127610511502239     
 Born           1   1.5912162006897185E-002
 Born           2   1.7736538566729703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5127466902814368     
 Born           1   1.7349926549363747E-002
 Born           2   2.0088161763125645E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0478610767984     
 Born           1   1.2132227229423550E-002
 Born           2   9.8301078858629739E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4495918045164542     
 Born           1   1.7349926549371997E-002
 Born           2   2.0088161733650820E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5127590666393567     
 Born           1   1.5912162006889361E-002
 Born           2   1.7736538581900030E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5127610511887313     
 Born           1   1.5912162006789927E-002
 Born           2   1.7736538593445787E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0246732579323909     
 Born           1   1.5912162006872350E-002
 Born           2   1.7736538569656053E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5127466902868365     
 Born           1   1.7349926549363549E-002
 Born           2   2.0088161737653271E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0247000011478740     
 Born           1   1.5912162006788671E-002
 Born           2   1.7736538567186729E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0247019856968338     
 Born           1   1.5912162006780035E-002
 Born           2   1.7736538597056322E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0246999965624957     
 Born           1   1.7349926549370790E-002
 Born           2   2.0088161742800256E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5127590666328739     
 Born           1   1.5912162006870682E-002
 Born           2   1.7736538592257511E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0246732579231699     
 Born           1   1.5912162006776844E-002
 Born           2   1.7736538579858301E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5127610511502239     
 Born           1   1.5912162006897185E-002
 Born           2   1.7736538566729703E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5127466902814368     
 Born           1   1.7349926549363747E-002
 Born           2   2.0088161763125645E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.013981258128302     
 Born           1   1.2243597999237398E-002
 Born           2   9.9598365148124113E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1244032308957674     
 Born           1   1.7495356354744217E-002
 Born           2   2.0341884980768227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4825840945652131     
 Born           1   1.6046804231870260E-002
 Born           2   1.7960975539748413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4825860615662174     
 Born           1   1.6046804231789506E-002
 Born           2   1.7960975499588555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9643314928581930     
 Born           1   1.6046804231881585E-002
 Born           2   1.7960975529450224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4825718639692931     
 Born           1   1.7495356354722012E-002
 Born           2   2.0341884979835207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9643579270047447     
 Born           1   1.6046804231784596E-002
 Born           2   1.7960975529172729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9643598940053089     
 Born           1   1.6046804231791386E-002
 Born           2   1.7960975518575760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9643579224287953     
 Born           1   1.7495356354746812E-002
 Born           2   2.0341884989299095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4825840945588000     
 Born           1   1.6046804231860144E-002
 Born           2   1.7960975495396050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9643314928490794     
 Born           1   1.6046804231798946E-002
 Born           2   1.7960975498287614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4825860615281119     
 Born           1   1.6046804231862933E-002
 Born           2   1.7960975536226582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4825718639639534     
 Born           1   1.7495356354719282E-002
 Born           2   2.0341884982137432E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6544882011108     
 Born           1   1.2243597999237398E-002
 Born           2   9.9598365148124113E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5103086723607220     
 Born           1   1.7495356354744217E-002
 Born           2   2.0341884980768227E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4825840945652131     
 Born           1   1.6046804231870260E-002
 Born           2   1.7960975539748413E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4825860615662174     
 Born           1   1.6046804231789506E-002
 Born           2   1.7960975499588555E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9643314928581930     
 Born           1   1.6046804231881585E-002
 Born           2   1.7960975529450224E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4825718639692931     
 Born           1   1.7495356354722012E-002
 Born           2   2.0341884979835207E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9643579270047447     
 Born           1   1.6046804231784596E-002
 Born           2   1.7960975529172729E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9643598940053089     
 Born           1   1.6046804231791386E-002
 Born           2   1.7960975518575760E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9643579224287953     
 Born           1   1.7495356354746812E-002
 Born           2   2.0341884989299095E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4825840945588000     
 Born           1   1.6046804231860144E-002
 Born           2   1.7960975495396050E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9643314928490794     
 Born           1   1.6046804231798946E-002
 Born           2   1.7960975498287614E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4825860615281119     
 Born           1   1.6046804231862933E-002
 Born           2   1.7960975536226582E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4825718639639534     
 Born           1   1.7495356354719282E-002
 Born           2   2.0341884982137432E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.225440483162874     
 Born           1   1.2383467886864388E-002
 Born           2   1.0121172548652191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2033967012012301     
 Born           1   1.7678535376421924E-002
 Born           2   2.0657546992725117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4480362272311424     
 Born           1   1.6216335493714172E-002
 Born           2   1.8240195339044441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4480381743448754     
 Born           1   1.6216335493599347E-002
 Born           2   1.8240195330240265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8952451154464791     
 Born           1   1.6216335493719397E-002
 Born           2   1.8240195327430067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4480241637221130     
 Born           1   1.7678535376396604E-002
 Born           2   2.0657547019466066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8952711955232315     
 Born           1   1.6216335493595933E-002
 Born           2   1.8240195346961861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8952731426364728     
 Born           1   1.6216335493595108E-002
 Born           2   1.8240195350016702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8952711909584190     
 Born           1   1.7678535376418104E-002
 Born           2   2.0657547010777480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4480362272248124     
 Born           1   1.6216335493678138E-002
 Born           2   1.8240195337526365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8952451154374854     
 Born           1   1.6216335493598948E-002
 Born           2   1.8240195335500933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4480381743072224     
 Born           1   1.6216335493711067E-002
 Born           2   1.8240195327984884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4480241637168416     
 Born           1   1.7678535376382816E-002
 Born           2   2.0657547007637278E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.8988970706289     
 Born           1   1.2383467886864388E-002
 Born           2   1.0121172548652191E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5863280588821151     
 Born           1   1.7678535376421924E-002
 Born           2   2.0657546992725117E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4480362272311424     
 Born           1   1.6216335493714172E-002
 Born           2   1.8240195339044441E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4480381743448754     
 Born           1   1.6216335493599347E-002
 Born           2   1.8240195330240265E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8952451154464791     
 Born           1   1.6216335493719397E-002
 Born           2   1.8240195327430067E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4480241637221130     
 Born           1   1.7678535376396604E-002
 Born           2   2.0657547019466066E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8952711955232315     
 Born           1   1.6216335493595933E-002
 Born           2   1.8240195346961861E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8952731426364728     
 Born           1   1.6216335493595108E-002
 Born           2   1.8240195350016702E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8952711909584190     
 Born           1   1.7678535376418104E-002
 Born           2   2.0657547010777480E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4480362272248124     
 Born           1   1.6216335493678138E-002
 Born           2   1.8240195337526365E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8952451154374854     
 Born           1   1.6216335493598948E-002
 Born           2   1.8240195335500933E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4480381743072224     
 Born           1   1.6216335493711067E-002
 Born           2   1.8240195327984884E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4480241637168416     
 Born           1   1.7678535376382816E-002
 Born           2   2.0657547007637278E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.128908913260346     
 Born           1   1.2555791299503832E-002
 Born           2   1.0317925677841121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3001795180551978     
 Born           1   1.7904893603523025E-002
 Born           2   2.1042649858077154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4097432814452939     
 Born           1   1.6425752675174633E-002
 Born           2   1.8580830944293921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4097452067740246     
 Born           1   1.6425752675046489E-002
 Born           2   1.8580830951154081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8186695858584354     
 Born           1   1.6425752675157966E-002
 Born           2   1.8580830942293500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4097314033955652     
 Born           1   1.7904893603513713E-002
 Born           2   2.1042649854214263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8186952732214552     
 Born           1   1.6425752675054143E-002
 Born           2   1.8580830929045468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8186971985496525     
 Born           1   1.6425752675055874E-002
 Born           2   1.8580830944591189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8186952686694111     
 Born           1   1.7904893603509640E-002
 Born           2   2.1042649865141707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4097432814390531     
 Born           1   1.6425752675162060E-002
 Born           2   1.8580830934291509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8186695858495776     
 Born           1   1.6425752675054184E-002
 Born           2   1.8580830934326617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4097452067368814     
 Born           1   1.6425752675137906E-002
 Born           2   1.8580830953882341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4097314033903654     
 Born           1   1.7904893603526040E-002
 Born           2   2.1042649853389419E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0720793683417     
 Born           1   1.2555791299503832E-002
 Born           2   1.0317925677841121E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6796064876546097     
 Born           1   1.7904893603523025E-002
 Born           2   2.1042649858077154E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4097432814452939     
 Born           1   1.6425752675174633E-002
 Born           2   1.8580830944293921E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4097452067740246     
 Born           1   1.6425752675046489E-002
 Born           2   1.8580830951154081E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8186695858584354     
 Born           1   1.6425752675157966E-002
 Born           2   1.8580830942293500E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4097314033955652     
 Born           1   1.7904893603513713E-002
 Born           2   2.1042649854214263E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8186952732214552     
 Born           1   1.6425752675054143E-002
 Born           2   1.8580830929045468E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8186971985496525     
 Born           1   1.6425752675055874E-002
 Born           2   1.8580830944591189E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8186952686694111     
 Born           1   1.7904893603509640E-002
 Born           2   2.1042649865141707E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4097432814390531     
 Born           1   1.6425752675162060E-002
 Born           2   1.8580830934291509E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8186695858495776     
 Born           1   1.6425752675054184E-002
 Born           2   1.8580830934326617E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4097452067368814     
 Born           1   1.6425752675137906E-002
 Born           2   1.8580830953882341E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4097314033903654     
 Born           1   1.7904893603526040E-002
 Born           2   2.1042649853389419E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.722303074642841     
 Born           1   1.2765253226475773E-002
 Born           2   1.0554663749756305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4170084771344023     
 Born           1   1.8180846446363155E-002
 Born           2   2.1506177224472416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3683568045919423     
 Born           1   1.6680961207081648E-002
 Born           2   1.8990825540093580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3683587066695240     
 Born           1   1.6680961206996067E-002
 Born           2   1.8990825551788625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7359078197502660     
 Born           1   1.6680961207100508E-002
 Born           2   1.8990825555707098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3683451272805311     
 Born           1   1.8180846446357344E-002
 Born           2   2.1506177234575513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7359330823740562     
 Born           1   1.6680961207000553E-002
 Born           2   1.8990825529217040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7359349844510374     
 Born           1   1.6680961206981322E-002
 Born           2   1.8990825539875930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7359330778363224     
 Born           1   1.8180846446338255E-002
 Born           2   2.1506177261970643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3683568045857966     
 Born           1   1.6680961207075538E-002
 Born           2   1.8990825547127132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7359078197415512     
 Born           1   1.6680961206986356E-002
 Born           2   1.8990825549893745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3683587066329213     
 Born           1   1.6680961207099092E-002
 Born           2   1.8990825539009656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3683451272754104     
 Born           1   1.8180846446337079E-002
 Born           2   2.1506177245485047E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4872013321183     
 Born           1   1.2765253226475773E-002
 Born           2   1.0554663749756305E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7923308611446584     
 Born           1   1.8180846446363155E-002
 Born           2   2.1506177224472416E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3683568045919423     
 Born           1   1.6680961207081648E-002
 Born           2   1.8990825540093580E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3683587066695240     
 Born           1   1.6680961206996067E-002
 Born           2   1.8990825551788625E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7359078197502660     
 Born           1   1.6680961207100508E-002
 Born           2   1.8990825555707098E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3683451272805311     
 Born           1   1.8180846446357344E-002
 Born           2   2.1506177234575513E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7359330823740562     
 Born           1   1.6680961207000553E-002
 Born           2   1.8990825529217040E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7359349844510374     
 Born           1   1.6680961206981322E-002
 Born           2   1.8990825539875930E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7359330778363224     
 Born           1   1.8180846446338255E-002
 Born           2   2.1506177261970643E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3683568045857966     
 Born           1   1.6680961207075538E-002
 Born           2   1.8990825547127132E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7359078197415512     
 Born           1   1.6680961206986356E-002
 Born           2   1.8990825549893745E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3683587066329213     
 Born           1   1.6680961207099092E-002
 Born           2   1.8990825539009656E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3683451272754104     
 Born           1   1.8180846446337079E-002
 Born           2   2.1506177245485047E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.030568870057028     
 Born           1   1.3017271423952297E-002
 Born           2   1.0836743400471433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5562465208865905     
 Born           1   1.8513791246662786E-002
 Born           2   2.2058650852372334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3245090519109133     
 Born           1   1.6988772722778069E-002
 Born           2   1.9479482756774359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3245109296368125     
 Born           1   1.6988772722710727E-002
 Born           2   1.9479482737886575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6482241563361777     
 Born           1   1.6988772722797599E-002
 Born           2   1.9479482737644811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3244975875721465     
 Born           1   1.8513791246689275E-002
 Born           2   2.2058650844641867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6482489686502007     
 Born           1   1.6988772722708968E-002
 Born           2   1.9479482769174803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6482508463754417     
 Born           1   1.6988772722688689E-002
 Born           2   1.9479482769152594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6482489641282614     
 Born           1   1.8513791246686759E-002
 Born           2   2.2058650837130220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3245090519048652     
 Born           1   1.6988772722767082E-002
 Born           2   1.9479482765996664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6482241563276094     
 Born           1   1.6988772722680831E-002
 Born           2   1.9479482768432521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3245109296007862     
 Born           1   1.6988772722796024E-002
 Born           2   1.9479482755664028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3244975875671052     
 Born           1   1.8513791246668736E-002
 Born           2   2.2058650855768645E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4685467209296     
 Born           1   1.3017271423952297E-002
 Born           2   1.0836743400471433E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9267427176620187     
 Born           1   1.8513791246662786E-002
 Born           2   2.2058650852372334E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3245090519109133     
 Born           1   1.6988772722778069E-002
 Born           2   1.9479482756774359E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3245109296368125     
 Born           1   1.6988772722710727E-002
 Born           2   1.9479482737886575E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6482241563361777     
 Born           1   1.6988772722797599E-002
 Born           2   1.9479482737644811E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3244975875721465     
 Born           1   1.8513791246689275E-002
 Born           2   2.2058650844641867E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6482489686502007     
 Born           1   1.6988772722708968E-002
 Born           2   1.9479482769174803E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6482508463754417     
 Born           1   1.6988772722688689E-002
 Born           2   1.9479482769152594E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6482489641282614     
 Born           1   1.8513791246686759E-002
 Born           2   2.2058650837130220E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3245090519048652     
 Born           1   1.6988772722767082E-002
 Born           2   1.9479482765996664E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6482241563276094     
 Born           1   1.6988772722680831E-002
 Born           2   1.9479482768432521E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3245109296007862     
 Born           1   1.6988772722796024E-002
 Born           2   1.9479482755664028E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3244975875671052     
 Born           1   1.8513791246668736E-002
 Born           2   2.2058650855768645E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.112323680671402     
 Born           1   1.3317945430289985E-002
 Born           2   1.1170296926547531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7200169445787381     
 Born           1   1.8912032297456371E-002
 Born           2   2.2712102478034758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2787531587415253     
 Born           1   1.7356837116448906E-002
 Born           2   2.0057442218191110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2787550112286699     
 Born           1   1.7356837116354277E-002
 Born           2   2.0057442229034474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5567247224576368     
 Born           1   1.7356837116452983E-002
 Born           2   2.0057442234822463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2787419168664669     
 Born           1   1.8912032297451285E-002
 Born           2   2.2712102512269407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5567490645911359     
 Born           1   1.7356837116358374E-002
 Born           2   2.0057442213472889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5567509170775402     
 Born           1   1.7356837116350471E-002
 Born           2   2.0057442211939004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5567490600865259     
 Born           1   1.8912032297429701E-002
 Born           2   2.2712102512679557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2787531587355847     
 Born           1   1.7356837116451779E-002
 Born           2   2.0057442240259192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5567247224492160     
 Born           1   1.7356837116347296E-002
 Born           2   2.0057442216577313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2787550111932431     
 Born           1   1.7356837116437915E-002
 Born           2   2.0057442244045256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2787419168615095     
 Born           1   1.8912032297425007E-002
 Born           2   2.2712102511714312E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.33770026571767     
 Born           1   1.3317945430289985E-002
 Born           2   1.1170296926547531E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0847651314376545     
 Born           1   1.8912032297456371E-002
 Born           2   2.2712102478034758E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2787531587415253     
 Born           1   1.7356837116448906E-002
 Born           2   2.0057442218191110E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2787550112286699     
 Born           1   1.7356837116354277E-002
 Born           2   2.0057442229034474E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5567247224576368     
 Born           1   1.7356837116452983E-002
 Born           2   2.0057442234822463E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2787419168664669     
 Born           1   1.8912032297451285E-002
 Born           2   2.2712102512269407E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5567490645911359     
 Born           1   1.7356837116358374E-002
 Born           2   2.0057442213472889E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5567509170775402     
 Born           1   1.7356837116350471E-002
 Born           2   2.0057442211939004E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5567490600865259     
 Born           1   1.8912032297429701E-002
 Born           2   2.2712102512679557E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2787531587355847     
 Born           1   1.7356837116451779E-002
 Born           2   2.0057442240259192E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5567247224492160     
 Born           1   1.7356837116347296E-002
 Born           2   2.0057442216577313E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2787550111932431     
 Born           1   1.7356837116437915E-002
 Born           2   2.0057442244045256E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2787419168615095     
 Born           1   1.8912032297425007E-002
 Born           2   2.2712102511714312E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.067501253677182     
 Born           1   1.3673900594666191E-002
 Born           2   1.1562126782561111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9095112636929752     
 Born           1   1.9384566243328974E-002
 Born           2   2.3479869928263489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2314783770880973     
 Born           1   1.7793446331075168E-002
 Born           2   2.0736499500502371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2314802033793373     
 Born           1   1.7793446330963903E-002
 Born           2   2.0736499510056299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4621879344442545     
 Born           1   1.7793446331054921E-002
 Born           2   2.0736499504790936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2314673650798973     
 Born           1   1.9384566243309469E-002
 Born           2   2.3479869929109217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4622117906316587     
 Born           1   1.7793446330934621E-002
 Born           2   2.0736499509232933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4622136169220585     
 Born           1   1.7793446330923918E-002
 Born           2   2.0736499498531007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4622117861461836     
 Born           1   1.9384566243326618E-002
 Born           2   2.3479869908139917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2314783770822717     
 Born           1   1.7793446331043856E-002
 Born           2   2.0736499507810758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4621879344360007     
 Born           1   1.7793446330947881E-002
 Born           2   2.0736499486686416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2314802033445358     
 Born           1   1.7793446331040384E-002
 Born           2   2.0736499511658750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2314673650750319     
 Born           1   1.9384566243319714E-002
 Born           2   2.3479869928011036E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.39535662615390     
 Born           1   1.3673900594666191E-002
 Born           2   1.1562126782561111E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2672726527139622     
 Born           1   1.9384566243328974E-002
 Born           2   2.3479869928263489E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2314783770880973     
 Born           1   1.7793446331075168E-002
 Born           2   2.0736499500502371E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2314802033793373     
 Born           1   1.7793446330963903E-002
 Born           2   2.0736499510056299E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4621879344442545     
 Born           1   1.7793446331054921E-002
 Born           2   2.0736499504790936E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2314673650798973     
 Born           1   1.9384566243309469E-002
 Born           2   2.3479869929109217E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4622117906316587     
 Born           1   1.7793446330934621E-002
 Born           2   2.0736499509232933E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4622136169220585     
 Born           1   1.7793446330923918E-002
 Born           2   2.0736499498531007E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4622117861461836     
 Born           1   1.9384566243326618E-002
 Born           2   2.3479869908139917E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2314783770822717     
 Born           1   1.7793446331043856E-002
 Born           2   2.0736499507810758E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4621879344360007     
 Born           1   1.7793446330947881E-002
 Born           2   2.0736499486686416E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2314802033445358     
 Born           1   1.7793446331040384E-002
 Born           2   2.0736499511658750E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2314673650750319     
 Born           1   1.9384566243319714E-002
 Born           2   2.3479869928011036E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.040698209852611     
 Born           1   1.4091939642556249E-002
 Born           2   1.2019424800398433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1237112306829760     
 Born           1   1.9940613463634300E-002
 Born           2   2.4376058782848020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2241602408226160     
 Born           1   1.8307104595781821E-002
 Born           2   2.1529131116965081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827938420906619     
 Born           1   1.8307104595662461E-002
 Born           2   2.1529131121510364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4548818867466551     
 Born           1   1.8307104595773647E-002
 Born           2   2.1529131136136469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2307217061120634     
 Born           1   1.9940613463626251E-002
 Born           2   2.4376058796037044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3648518308246320     
 Born           1   1.8307104595684600E-002
 Born           2   2.1529131095247152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4548818867383826     
 Born           1   1.8307104595672908E-002
 Born           2   2.1529131114527225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3648518263608258     
 Born           1   1.9940613463605306E-002
 Born           2   2.4376058793143451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2241602408169197     
 Born           1   1.8307104595780738E-002
 Born           2   2.1529131141778911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4548818867398303     
 Born           1   1.8307104595670465E-002
 Born           2   2.1529131109938143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827938420565016     
 Born           1   1.8307104595783014E-002
 Born           2   2.1529131120691575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2307217061064444     
 Born           1   1.9940613463608464E-002
 Born           2   2.4376058777872104E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.89623516760730     
 Born           1   1.4091939642556249E-002
 Born           2   1.2019424800398433E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4727657420141567     
 Born           1   1.9940613463634300E-002
 Born           2   2.4376058782848020E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2241602408226160     
 Born           1   1.8307104595781821E-002
 Born           2   2.1529131116965081E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1827938420906619     
 Born           1   1.8307104595662461E-002
 Born           2   2.1529131121510364E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4548818867466551     
 Born           1   1.8307104595773647E-002
 Born           2   2.1529131136136469E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2307217061120634     
 Born           1   1.9940613463626251E-002
 Born           2   2.4376058796037044E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3648518308246320     
 Born           1   1.8307104595684600E-002
 Born           2   2.1529131095247152E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4548818867383826     
 Born           1   1.8307104595672908E-002
 Born           2   2.1529131114527225E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3648518263608258     
 Born           1   1.9940613463605306E-002
 Born           2   2.4376058793143451E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2241602408169197     
 Born           1   1.8307104595780738E-002
 Born           2   2.1529131141778911E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4548818867398303     
 Born           1   1.8307104595670465E-002
 Born           2   2.1529131109938143E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1827938420565016     
 Born           1   1.8307104595783014E-002
 Born           2   2.1529131120691575E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2307217061064444     
 Born           1   1.9940613463608464E-002
 Born           2   2.4376058777872104E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.207352459722991     
 Born           1   1.4578360815437324E-002
 Born           2   1.2549180290747980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3572521805706286     
 Born           1   2.0588712023123824E-002
 Born           2   2.5414413991774297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2452657404326515     
 Born           1   1.8905696252258582E-002
 Born           2   2.2447497512585346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1814954453342241     
 Born           1   1.8905696252159578E-002
 Born           2   2.2447497516050320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4972739135662687     
 Born           1   1.8905696252252236E-002
 Born           2   2.2447497534067504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2520082444472864     
 Born           1   2.0588712023098556E-002
 Born           2   2.5414414021017371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2640195614481895     
 Born           1   1.8905696252114381E-002
 Born           2   2.2447497545773574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4972739135578310     
 Born           1   1.8905696252133730E-002
 Born           2   2.2447497527817312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2640195570100685     
 Born           1   2.0588712023108649E-002
 Born           2   2.5414414009707191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2452657404268535     
 Born           1   1.8905696252238958E-002
 Born           2   2.2447497542335203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4972739135593756     
 Born           1   1.8905696252104229E-002
 Born           2   2.2447497533994503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1814954453016138     
 Born           1   1.8905696252257274E-002
 Born           2   2.2447497523307776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2520082444415626     
 Born           1   2.0588712023116112E-002
 Born           2   2.5414414010707012E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.01370391850332     
 Born           1   1.4578360815437324E-002
 Born           2   1.2549180290747980E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6951884313351133     
 Born           1   2.0588712023123824E-002
 Born           2   2.5414413991774297E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2452657404326515     
 Born           1   1.8905696252258582E-002
 Born           2   2.2447497512585346E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1814954453342241     
 Born           1   1.8905696252159578E-002
 Born           2   2.2447497516050320E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4972739135662687     
 Born           1   1.8905696252252236E-002
 Born           2   2.2447497534067504E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2520082444472864     
 Born           1   2.0588712023098556E-002
 Born           2   2.5414414021017371E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2640195614481895     
 Born           1   1.8905696252114381E-002
 Born           2   2.2447497545773574E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4972739135578310     
 Born           1   1.8905696252133730E-002
 Born           2   2.2447497527817312E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2640195570100685     
 Born           1   2.0588712023108649E-002
 Born           2   2.5414414009707191E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2452657404268535     
 Born           1   1.8905696252238958E-002
 Born           2   2.2447497542335203E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4972739135593756     
 Born           1   1.8905696252104229E-002
 Born           2   2.2447497533994503E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1814954453016138     
 Born           1   1.8905696252257274E-002
 Born           2   2.2447497523307776E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2520082444415626     
 Born           1   2.0588712023116112E-002
 Born           2   2.5414414010707012E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.722667357797370     
 Born           1   1.5137730741788339E-002
 Born           2   1.3157067656186400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5973918263378408     
 Born           1   2.1335099753853452E-002
 Born           2   2.6606206519147350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2711821529742733     
 Born           1   1.9594998385820833E-002
 Born           2   2.3501576231890167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2076087238310960     
 Born           1   1.9594998385681888E-002
 Born           2   2.3501576219997140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5493151738091893     
 Born           1   1.9594998385814175E-002
 Born           2   2.3501576212513780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2781331063039816     
 Born           1   2.1335099753839553E-002
 Born           2   2.6606206528889028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1579082531951297     
 Born           1   1.9594998385711493E-002
 Born           2   2.3501576209542575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5493151738005722     
 Born           1   1.9594998385694291E-002
 Born           2   2.3501576216524975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1579082487892851     
 Born           1   2.1335099753836368E-002
 Born           2   2.6606206525998816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2711821529683598     
 Born           1   1.9594998385815604E-002
 Born           2   2.3501576212097029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5493151738022188     
 Born           1   1.9594998385678269E-002
 Born           2   2.3501576214226660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2076087237978279     
 Born           1   1.9594998385796279E-002
 Born           2   2.3501576215202201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2781331062981440     
 Born           1   2.1335099753841558E-002
 Born           2   2.6606206517571984E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.79004001941507     
 Born           1   1.5137730741788339E-002
 Born           2   1.3157067656186400E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9208906024333476     
 Born           1   2.1335099753853452E-002
 Born           2   2.6606206519147350E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2711821529742733     
 Born           1   1.9594998385820833E-002
 Born           2   2.3501576231890167E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2076087238310960     
 Born           1   1.9594998385681888E-002
 Born           2   2.3501576219997140E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5493151738091893     
 Born           1   1.9594998385814175E-002
 Born           2   2.3501576212513780E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2781331063039816     
 Born           1   2.1335099753839553E-002
 Born           2   2.6606206528889028E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1579082531951297     
 Born           1   1.9594998385711493E-002
 Born           2   2.3501576209542575E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5493151738005722     
 Born           1   1.9594998385694291E-002
 Born           2   2.3501576216524975E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1579082487892851     
 Born           1   2.1335099753836368E-002
 Born           2   2.6606206525998816E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2711821529683598     
 Born           1   1.9594998385815604E-002
 Born           2   2.3501576212097029E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5493151738022188     
 Born           1   1.9594998385678269E-002
 Born           2   2.3501576214226660E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2076087237978279     
 Born           1   1.9594998385796279E-002
 Born           2   2.3501576215202201E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2781331062981440     
 Born           1   2.1335099753841558E-002
 Born           2   2.6606206517571984E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.623082571790768     
 Born           1   1.5770830665831480E-002
 Born           2   1.3845528554651739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8210184524281345     
 Born           1   2.2181020994528962E-002
 Born           2   2.7956595975506557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3014996410553885     
 Born           1   2.0376203207280508E-002
 Born           2   2.4695947754232550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2380579976010968     
 Born           1   2.0376203207131828E-002
 Born           2   2.4695947778894842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6101856464910513     
 Born           1   2.0376203207271425E-002
 Born           2   2.4695947781117064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3086861089195896     
 Born           1   2.2181020994542881E-002
 Born           2   2.7956595971015415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1954204953599774     
 Born           1   2.0376203207142517E-002
 Born           2   2.4695947772159819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6101856464822317     
 Born           1   2.0376203207158765E-002
 Born           2   2.4695947738411099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1954204966731723     
 Born           1   2.2181020994531963E-002
 Born           2   2.7956595962273452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3014996410493458     
 Born           1   2.0376203207269249E-002
 Born           2   2.4695947780237989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6101856464839903     
 Born           1   2.0376203207116115E-002
 Born           2   2.4695947767679435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2380579975671049     
 Born           1   2.0376203207275078E-002
 Born           2   2.4695947755291040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3086861089136259     
 Born           1   2.2181020994536029E-002
 Born           2   2.7956595973343810E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.06823138664959     
 Born           1   1.5770830665831480E-002
 Born           2   1.3845528554651739E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1257489317955525     
 Born           1   2.2181020994528962E-002
 Born           2   2.7956595975506557E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3014996410553885     
 Born           1   2.0376203207280508E-002
 Born           2   2.4695947754232550E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2380579976010968     
 Born           1   2.0376203207131828E-002
 Born           2   2.4695947778894842E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6101856464910513     
 Born           1   2.0376203207271425E-002
 Born           2   2.4695947781117064E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3086861089195896     
 Born           1   2.2181020994542881E-002
 Born           2   2.7956595971015415E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1954204953599774     
 Born           1   2.0376203207142517E-002
 Born           2   2.4695947772159819E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6101856464822317     
 Born           1   2.0376203207158765E-002
 Born           2   2.4695947738411099E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1954204966731723     
 Born           1   2.2181020994531963E-002
 Born           2   2.7956595962273452E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3014996410493458     
 Born           1   2.0376203207269249E-002
 Born           2   2.4695947780237989E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6101856464839903     
 Born           1   2.0376203207116115E-002
 Born           2   2.4695947767679435E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2380579975671049     
 Born           1   2.0376203207275078E-002
 Born           2   2.4695947755291040E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3086861089136259     
 Born           1   2.2181020994536029E-002
 Born           2   2.7956595973343810E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.845040066570714     
 Born           1   1.6471493705148894E-002
 Born           2   1.4610738086235739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2987864832857108     
 Born           1   2.3118592392907856E-002
 Born           2   2.9458880887705950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3349646603988878     
 Born           1   2.1242112531024610E-002
 Born           2   2.6024714848345760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2716226868234077     
 Born           1   2.1242112530885912E-002
 Born           2   2.6024714830189650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6773749049921047     
 Born           1   2.1242112530985867E-002
 Born           2   2.6024714864764660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3424103709364932     
 Born           1   2.3118592392903044E-002
 Born           2   2.9458880890182854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2608803865808245     
 Born           1   2.1242112530844227E-002
 Born           2   2.6024714840034165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6773749049830435     
 Born           1   2.1242112530851662E-002
 Born           2   2.6024714852100779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2608804262779651     
 Born           1   2.3118592392892226E-002
 Born           2   2.9458880894188561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3349646603927119     
 Born           1   2.1242112531001944E-002
 Born           2   2.6024714855070585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6773749049849584     
 Born           1   2.1242112530842620E-002
 Born           2   2.6024714845721784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2716226867886671     
 Born           1   2.1242112530990408E-002
 Born           2   2.6024714847856595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3424103709303861     
 Born           1   2.3118592392891615E-002
 Born           2   2.9458880882050447E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.40523504040334     
 Born           1   1.6471493705148894E-002
 Born           2   1.4610738086235739E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2987864832857108     
 Born           1   2.3118592392907856E-002
 Born           2   2.9458880887705950E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3349646603988878     
 Born           1   2.1242112531024610E-002
 Born           2   2.6024714848345760E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2716226868234077     
 Born           1   2.1242112530885912E-002
 Born           2   2.6024714830189650E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6773749049921047     
 Born           1   2.1242112530985867E-002
 Born           2   2.6024714864764660E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3424103709364932     
 Born           1   2.3118592392903044E-002
 Born           2   2.9458880890182854E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2608803865808245     
 Born           1   2.1242112530844227E-002
 Born           2   2.6024714840034165E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6773749049830435     
 Born           1   2.1242112530851662E-002
 Born           2   2.6024714852100779E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2608804262779651     
 Born           1   2.3118592392892226E-002
 Born           2   2.9458880894188561E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3349646603927119     
 Born           1   2.1242112531001944E-002
 Born           2   2.6024714855070585E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6773749049849584     
 Born           1   2.1242112530842620E-002
 Born           2   2.6024714845721784E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2716226867886671     
 Born           1   2.1242112530990408E-002
 Born           2   2.6024714847856595E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3424103709303861     
 Born           1   2.3118592392891615E-002
 Born           2   2.9458880882050447E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.118839224907482     
 Born           1   1.7222283369669460E-002
 Born           2   1.5438328301381635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9153918000329488     
 Born           1   2.4125154041971474E-002
 Born           2   3.1086375716403966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3690937766185369     
 Born           1   2.2171934233581672E-002
 Born           2   2.7464322846013388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3058815021032539     
 Born           1   2.2171934233431910E-002
 Born           2   2.7464322835277557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7459080552649704     
 Born           1   2.2171934233558618E-002
 Born           2   2.7464322839914636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3768144337760111     
 Born           1   2.4125154041979496E-002
 Born           2   3.1086375721514671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3278847004069254     
 Born           1   2.2171934233395803E-002
 Born           2   2.7464322839179835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7459080552556712     
 Born           1   2.2171934233408790E-002
 Born           2   2.7464322837482672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3278847849400126     
 Born           1   2.4125154041960892E-002
 Born           2   3.1086375727024614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3690937766122349     
 Born           1   2.2171934233599731E-002
 Born           2   2.7464322823808257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7459080552577548     
 Born           1   2.2171934233414382E-002
 Born           2   2.7464322824597122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3058815020678241     
 Born           1   2.2171934233562434E-002
 Born           2   2.7464322839992234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3768144337697827     
 Born           1   2.4125154041958207E-002
 Born           2   3.1086375722215906E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.98253789218563     
 Born           1   1.7222283369669460E-002
 Born           2   1.5438328301381635E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9153918000329488     
 Born           1   2.4125154041971474E-002
 Born           2   3.1086375716403966E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3690937766185369     
 Born           1   2.2171934233581672E-002
 Born           2   2.7464322846013388E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3058815021032539     
 Born           1   2.2171934233431910E-002
 Born           2   2.7464322835277557E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7459080552649704     
 Born           1   2.2171934233558618E-002
 Born           2   2.7464322839914636E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3768144337760111     
 Born           1   2.4125154041979496E-002
 Born           2   3.1086375721514671E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3278847004069254     
 Born           1   2.2171934233395803E-002
 Born           2   2.7464322839179835E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7459080552556712     
 Born           1   2.2171934233408790E-002
 Born           2   2.7464322837482672E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3278847849400126     
 Born           1   2.4125154041960892E-002
 Born           2   3.1086375727024614E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3690937766122349     
 Born           1   2.2171934233599731E-002
 Born           2   2.7464322823808257E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7459080552577548     
 Born           1   2.2171934233414382E-002
 Born           2   2.7464322824597122E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3058815020678241     
 Born           1   2.2171934233562434E-002
 Born           2   2.7464322839992234E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3768144337697827     
 Born           1   2.4125154041958207E-002
 Born           2   3.1086375722215906E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.014830700289366     
 Born           1   1.7989720317961002E-002
 Born           2   1.6298415247612238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5805127302191471     
 Born           1   2.5156982819843372E-002
 Born           2   3.2782880887733259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3998262965017427     
 Born           1   2.3125484250139990E-002
 Born           2   2.8965133662071453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3368709417444138     
 Born           1   2.3125484249963180E-002
 Born           2   2.8965133653628920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8076492016065240     
 Born           1   2.3125484250094912E-002
 Born           2   2.8965133667614678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4078230959803970     
 Born           1   2.5156982819844517E-002
 Born           2   3.2782880884034443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3889748962126456     
 Born           1   2.3125484249957463E-002
 Born           2   2.8965133648935636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8076492015970018     
 Born           1   2.3125484249959048E-002
 Born           2   2.8965133656886368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3889750333834936     
 Born           1   2.5156982819833400E-002
 Born           2   3.2782880894475289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3998262964953381     
 Born           1   2.3125484250126893E-002
 Born           2   2.8965133654276253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8076492015992711     
 Born           1   2.3125484249937777E-002
 Born           2   2.8965133652233369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3368709417084661     
 Born           1   2.3125484250093638E-002
 Born           2   2.8965133653447750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4078230959740665     
 Born           1   2.5156982819834091E-002
 Born           2   3.2782880890802310E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.56269644027100     
 Born           1   1.7989720317961002E-002
 Born           2   1.6298415247612238E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5805127302191471     
 Born           1   2.5156982819843372E-002
 Born           2   3.2782880887733259E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3998262965017427     
 Born           1   2.3125484250139990E-002
 Born           2   2.8965133662071453E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3368709417444138     
 Born           1   2.3125484249963180E-002
 Born           2   2.8965133653628920E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8076492016065240     
 Born           1   2.3125484250094912E-002
 Born           2   2.8965133667614678E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4078230959803970     
 Born           1   2.5156982819844517E-002
 Born           2   3.2782880884034443E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3889748962126456     
 Born           1   2.3125484249957463E-002
 Born           2   2.8965133648935636E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8076492015970018     
 Born           1   2.3125484249959048E-002
 Born           2   2.8965133656886368E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3889750333834936     
 Born           1   2.5156982819833400E-002
 Born           2   3.2782880894475289E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3998262964953381     
 Born           1   2.3125484250126893E-002
 Born           2   2.8965133654276253E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8076492015992711     
 Born           1   2.3125484249937777E-002
 Born           2   2.8965133652233369E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3368709417084661     
 Born           1   2.3125484250093638E-002
 Born           2   2.8965133653447750E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4078230959740665     
 Born           1   2.5156982819834091E-002
 Born           2   3.2782880890802310E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.046917453776125     
 Born           1   1.8721299349789083E-002
 Born           2   1.7141941046020440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2524726710752923     
 Born           1   2.6145183155970482E-002
 Born           2   3.4455396168858713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4214730442096859     
 Born           1   2.4039381812809693E-002
 Born           2   3.0444976537337730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3590315191760030     
 Born           1   2.4039381812628227E-002
 Born           2   3.0444976539550889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8511980154023950     
 Born           1   2.4039381812757683E-002
 Born           2   3.0444976563745280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4297252054880047     
 Born           1   2.6145183155954262E-002
 Born           2   3.4455396172261305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4336599668581531     
 Born           1   2.4039381812609294E-002
 Born           2   3.0444976546204417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8511980153926908     
 Born           1   2.4039381812613645E-002
 Born           2   3.0444976546337137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4336601654842900     
 Born           1   2.6145183155941269E-002
 Born           2   3.4455396174186869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4214730442032217     
 Born           1   2.4039381812784626E-002
 Born           2   3.0444976541451244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8511980153951804     
 Born           1   2.4039381812607626E-002
 Born           2   3.0444976541633807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3590315191398732     
 Born           1   2.4039381812770357E-002
 Born           2   3.0444976553830400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4297252054816281     
 Born           1   2.6145183155946723E-002
 Born           2   3.4455396174192974E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.57966562516560     
 Born           1   1.8721299349789083E-002
 Born           2   1.7141941046020440E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2524726710752923     
 Born           1   2.6145183155970482E-002
 Born           2   3.4455396168858713E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4214730442096859     
 Born           1   2.4039381812809693E-002
 Born           2   3.0444976537337730E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3590315191760030     
 Born           1   2.4039381812628227E-002
 Born           2   3.0444976539550889E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8511980154023950     
 Born           1   2.4039381812757683E-002
 Born           2   3.0444976563745280E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4297252054880047     
 Born           1   2.6145183155954262E-002
 Born           2   3.4455396172261305E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4336599668581531     
 Born           1   2.4039381812609294E-002
 Born           2   3.0444976546204417E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8511980153926908     
 Born           1   2.4039381812613645E-002
 Born           2   3.0444976546337137E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4336601654842900     
 Born           1   2.6145183155941269E-002
 Born           2   3.4455396174186869E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4214730442032217     
 Born           1   2.4039381812784626E-002
 Born           2   3.0444976541451244E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8511980153951804     
 Born           1   2.4039381812607626E-002
 Born           2   3.0444976541633807E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3590315191398732     
 Born           1   2.4039381812770357E-002
 Born           2   3.0444976553830400E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4297252054816281     
 Born           1   2.6145183155946723E-002
 Born           2   3.4455396174192974E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.467105199852931     
 Born           1   1.9348410170005648E-002
 Born           2   1.7902292966852898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8671309108452618     
 Born           1   2.6998994541758546E-002
 Born           2   3.5976378011723251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4273583178190825     
 Born           1   2.4830061077566450E-002
 Born           2   3.1791127079933444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3658299988323210     
 Born           1   2.4830061077407470E-002
 Born           2   3.1791127062444775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8631750929999464     
 Born           1   2.4830061077560039E-002
 Born           2   3.1791127070057182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4358170605886245     
 Born           1   2.6998994541747631E-002
 Born           2   3.5976378020612638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4495730419977786     
 Born           1   2.4830061077389578E-002
 Born           2   3.1791127069917699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8631750929901347     
 Born           1   2.4830061077394529E-002
 Born           2   3.1791127054298981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4495733107538538     
 Born           1   2.6998994541739547E-002
 Born           2   3.5976378017521422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4273583178126490     
 Born           1   2.4830061077568143E-002
 Born           2   3.1791127078048694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8631750929928712     
 Born           1   2.4830061077376619E-002
 Born           2   3.1791127077957384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3658299987964959     
 Born           1   2.4830061077550574E-002
 Born           2   3.1791127071850114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4358170605822820     
 Born           1   2.6998994541747402E-002
 Born           2   3.5976378006397745E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.46241590437478     
 Born           1   1.9348410170005648E-002
 Born           2   1.7902292966852898E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8671309108452618     
 Born           1   2.6998994541758546E-002
 Born           2   3.5976378011723251E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4273583178190825     
 Born           1   2.4830061077566450E-002
 Born           2   3.1791127079933444E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3658299988323210     
 Born           1   2.4830061077407470E-002
 Born           2   3.1791127062444775E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8631750929999464     
 Born           1   2.4830061077560039E-002
 Born           2   3.1791127070057182E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4358170605886245     
 Born           1   2.6998994541747631E-002
 Born           2   3.5976378020612638E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4495730419977786     
 Born           1   2.4830061077389578E-002
 Born           2   3.1791127069917699E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8631750929901347     
 Born           1   2.4830061077394529E-002
 Born           2   3.1791127054298981E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4495733107538538     
 Born           1   2.6998994541739547E-002
 Born           2   3.5976378017521422E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4273583178126490     
 Born           1   2.4830061077568143E-002
 Born           2   3.1791127078048694E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8631750929928712     
 Born           1   2.4830061077376619E-002
 Born           2   3.1791127077957384E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3658299987964959     
 Born           1   2.4830061077550574E-002
 Born           2   3.1791127071850114E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4358170605822820     
 Born           1   2.6998994541747402E-002
 Born           2   3.5976378006397745E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.273873926262908     
 Born           1   1.9799342153547908E-002
 Born           2   1.8506610081618940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3482342998195911     
 Born           1   2.7622071873370495E-002
 Born           2   3.7204002070419524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4114584562548527     
 Born           1   2.5408724074404518E-002
 Born           2   3.2878197231820488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3513560783596406     
 Born           1   2.5408724074228214E-002
 Born           2   3.2878197230118447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8315045533184540     
 Born           1   2.5408724074401184E-002
 Born           2   3.2878197226875679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4200464402385187     
 Born           1   2.7622071873384911E-002
 Born           2   3.7204002067310405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4254698619301953     
 Born           1   2.5408724074211589E-002
 Born           2   3.2878197233854526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8315045533086272     
 Born           1   2.5408724074211162E-002
 Born           2   3.2878197220180345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4254702071745005     
 Born           1   2.7622071873367394E-002
 Born           2   3.7204002067901011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4114584562485417     
 Born           1   2.5408724074402627E-002
 Born           2   3.2878197236942171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8315045533116203     
 Born           1   2.5408724074206083E-002
 Born           2   3.2878197226580011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3513560783247218     
 Born           1   2.5408724074396406E-002
 Born           2   3.2878197226948077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4200464402323059     
 Born           1   2.7622071873357565E-002
 Born           2   3.7204002075036389E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.21528414745342     
 Born           1   1.9799342153547908E-002
 Born           2   1.8506610081618940E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3482342998195911     
 Born           1   2.7622071873370495E-002
 Born           2   3.7204002070419524E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4114584562548527     
 Born           1   2.5408724074404518E-002
 Born           2   3.2878197231820488E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3513560783596406     
 Born           1   2.5408724074228214E-002
 Born           2   3.2878197230118447E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8315045533184540     
 Born           1   2.5408724074401184E-002
 Born           2   3.2878197226875679E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4200464402385187     
 Born           1   2.7622071873384911E-002
 Born           2   3.7204002067310405E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4254698619301953     
 Born           1   2.5408724074211589E-002
 Born           2   3.2878197233854526E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8315045533086272     
 Born           1   2.5408724074211162E-002
 Born           2   3.2878197220180345E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4254702071745005     
 Born           1   2.7622071873367394E-002
 Born           2   3.7204002067901011E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4114584562485417     
 Born           1   2.5408724074402627E-002
 Born           2   3.2878197236942171E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8315045533116203     
 Born           1   2.5408724074206083E-002
 Born           2   3.2878197226580011E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3513560783247218     
 Born           1   2.5408724074396406E-002
 Born           2   3.2878197226948077E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4200464402323059     
 Born           1   2.7622071873357565E-002
 Born           2   3.7204002075036389E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.523741623378058     
 Born           1   2.0021627400707100E-002
 Born           2   1.8896887139728286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6314982535165967     
 Born           1   2.7941419563260825E-002
 Born           2   3.8021554874224978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3707527775695740     
 Born           1   2.5707963372746088E-002
 Born           2   3.3602941701850662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3126193243434328     
 Born           1   2.5707963372562655E-002
 Born           2   3.3602941697682711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7501250307846208     
 Born           1   2.5707963372742126E-002
 Born           2   3.3602941705305133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3793726585897916     
 Born           1   2.7941419563249942E-002
 Born           2   3.8021554877468328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3555640993286557     
 Born           1   2.5707963372567842E-002
 Born           2   3.3602941703695649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7501250307749050     
 Born           1   2.5707963372547445E-002
 Born           2   3.3602941695297229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3555645224605977     
 Born           1   2.7941419563262085E-002
 Born           2   3.8021554867053651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3707527775634865     
 Born           1   2.5707963372741012E-002
 Born           2   3.3602941693035258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7501250307781477     
 Born           1   2.5707963372541089E-002
 Born           2   3.3602941707661091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3126193243100133     
 Born           1   2.5707963372731433E-002
 Born           2   3.3602941706723107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3793726585838111     
 Born           1   2.7941419563255996E-002
 Born           2   3.8021554857945099E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.06791493721619     
 Born           1   2.0021627400707100E-002
 Born           2   1.8896887139728286E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6314982535165967     
 Born           1   2.7941419563260825E-002
 Born           2   3.8021554874224978E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3707527775695740     
 Born           1   2.5707963372746088E-002
 Born           2   3.3602941701850662E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3126193243434328     
 Born           1   2.5707963372562655E-002
 Born           2   3.3602941697682711E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7501250307846208     
 Born           1   2.5707963372742126E-002
 Born           2   3.3602941705305133E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3793726585897916     
 Born           1   2.7941419563249942E-002
 Born           2   3.8021554877468328E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3555640993286557     
 Born           1   2.5707963372567842E-002
 Born           2   3.3602941703695649E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7501250307749050     
 Born           1   2.5707963372547445E-002
 Born           2   3.3602941695297229E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3555645224605977     
 Born           1   2.7941419563262085E-002
 Born           2   3.8021554867053651E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3707527775634865     
 Born           1   2.5707963372741012E-002
 Born           2   3.3602941693035258E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7501250307781477     
 Born           1   2.5707963372541089E-002
 Born           2   3.3602941707661091E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3126193243100133     
 Born           1   2.5707963372731433E-002
 Born           2   3.3602941706723107E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3793726585838111     
 Born           1   2.7941419563255996E-002
 Born           2   3.8021554857945099E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.648834626175685     
 Born           1   2.0003820454725447E-002
 Born           2   1.9052088245044284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6921970350241118     
 Born           1   2.7936955742607180E-002
 Born           2   3.8380697619022034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3071238626276247     
 Born           1   2.5709006891372860E-002
 Born           2   3.3922507330841018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2514126367336020     
 Born           1   2.5709006891193726E-002
 Born           2   3.3922507315955980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6227990477721574     
 Born           1   2.5709006891401136E-002
 Born           2   3.3922507328240288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3156756540297683     
 Born           1   2.7936955742611323E-002
 Born           2   3.8380697627459051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2430689826936598     
 Born           1   2.5709006891217891E-002
 Born           2   3.3922507311040891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6227990477626584     
 Born           1   2.5709006891190191E-002
 Born           2   3.3922507314592839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2430694784708107     
 Born           1   2.7936955742601986E-002
 Born           2   3.8380697620672339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3071238626218338     
 Born           1   2.5709006891386516E-002
 Born           2   3.3922507311967403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6227990477661187     
 Born           1   2.5709006891203617E-002
 Born           2   3.3922507331359904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2514126367021223     
 Born           1   2.5709006891386294E-002
 Born           2   3.3922507319033433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3156756540240924     
 Born           1   2.7936955742600987E-002
 Born           2   3.8380697630627679E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.78658635540887     
 Born           1   2.0003820454725447E-002
 Born           2   1.9052088245044284E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6921970350241118     
 Born           1   2.7936955742607180E-002
 Born           2   3.8380697619022034E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3071238626276247     
 Born           1   2.5709006891372860E-002
 Born           2   3.3922507330841018E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2514126367336020     
 Born           1   2.5709006891193726E-002
 Born           2   3.3922507315955980E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6227990477721574     
 Born           1   2.5709006891401136E-002
 Born           2   3.3922507328240288E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3156756540297683     
 Born           1   2.7936955742611323E-002
 Born           2   3.8380697627459051E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2430689826936598     
 Born           1   2.5709006891217891E-002
 Born           2   3.3922507311040891E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6227990477626584     
 Born           1   2.5709006891190191E-002
 Born           2   3.3922507314592839E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2430694784708107     
 Born           1   2.7936955742601986E-002
 Born           2   3.8380697620672339E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3071238626218338     
 Born           1   2.5709006891386516E-002
 Born           2   3.3922507311967403E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6227990477661187     
 Born           1   2.5709006891203617E-002
 Born           2   3.3922507331359904E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2514126367021223     
 Born           1   2.5709006891386294E-002
 Born           2   3.3922507319033433E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3156756540240924     
 Born           1   2.7936955742600987E-002
 Born           2   3.8380697630627679E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.691567742131120     
 Born           1   1.9782542530641829E-002
 Born           2   1.8997388769123076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6288827460205102     
 Born           1   2.7653091175560567E-002
 Born           2   3.8322367587722478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2274399592878309     
 Born           1   2.5452443985768347E-002
 Born           2   3.3872939031312286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1744044706558041     
 Born           1   2.5452443985577312E-002
 Born           2   3.3872939036857757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4632806190313703     
 Born           1   2.5452443985802445E-002
 Born           2   3.3872939027519008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2358411900359267     
 Born           1   2.7653091175547196E-002
 Born           2   3.8322367597703345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1004135642179342     
 Born           1   2.5452443985588939E-002
 Born           2   3.3872939037501359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4632806190221705     
 Born           1   2.5452443985563615E-002
 Born           2   3.3872939043799449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1004141213670424     
 Born           1   2.7653091175542269E-002
 Born           2   3.8322367595427808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2274399592823797     
 Born           1   2.5452443985757359E-002
 Born           2   3.3872939039068580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4632806190257872     
 Born           1   2.5452443985594250E-002
 Born           2   3.3872939033368828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1744044706264529     
 Born           1   2.5452443985780546E-002
 Born           2   3.3872939045317942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2358411900305959     
 Born           1   2.7653091175542297E-002
 Born           2   3.8322367587783491E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.32801066623415     
 Born           1   1.9782542530641829E-002
 Born           2   1.8997388769123076E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6288827460205102     
 Born           1   2.7653091175560567E-002
 Born           2   3.8322367587722478E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2274399592878309     
 Born           1   2.5452443985768347E-002
 Born           2   3.3872939031312286E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1744044706558041     
 Born           1   2.5452443985577312E-002
 Born           2   3.3872939036857757E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4632806190313703     
 Born           1   2.5452443985802445E-002
 Born           2   3.3872939027519008E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2358411900359267     
 Born           1   2.7653091175547196E-002
 Born           2   3.8322367597703345E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1004135642179342     
 Born           1   2.5452443985588939E-002
 Born           2   3.3872939037501359E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4632806190221705     
 Born           1   2.5452443985563615E-002
 Born           2   3.3872939043799449E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1004141213670424     
 Born           1   2.7653091175542269E-002
 Born           2   3.8322367595427808E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2274399592823797     
 Born           1   2.5452443985757359E-002
 Born           2   3.3872939039068580E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4632806190257872     
 Born           1   2.5452443985594250E-002
 Born           2   3.3872939033368828E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1744044706264529     
 Born           1   2.5452443985780546E-002
 Born           2   3.3872939045317942E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2358411900305959     
 Born           1   2.7653091175542297E-002
 Born           2   3.8322367587783491E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.257649598185289     
 Born           1   1.9429566852785130E-002
 Born           2   1.8794163329303908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4479252930675290     
 Born           1   2.7183831127934897E-002
 Born           2   3.7960970482033327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1415915688105032     
 Born           1   2.5024580260758947E-002
 Born           2   3.3555244223908674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0912307375792860     
 Born           1   2.5024580260565327E-002
 Born           2   3.3555244234072345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2913830015752907     
 Born           1   2.5024580260797090E-002
 Born           2   3.3555244216672465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1497920192500160     
 Born           1   2.7183831127946749E-002
 Born           2   3.7960970477238145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9456787651779952     
 Born           1   2.5024580260623739E-002
 Born           2   3.3555244218082328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2913830015664312     
 Born           1   2.5024580260563589E-002
 Born           2   3.3555244217623758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9456793691612746     
 Born           1   2.7183831127938027E-002
 Born           2   3.7960970476778992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1415915688053828     
 Born           1   2.5024580260759703E-002
 Born           2   3.3555244218081711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2913830015701553     
 Born           1   2.5024580260603634E-002
 Born           2   3.3555244229749664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0912307375520034     
 Born           1   2.5024580260794890E-002
 Born           2   3.3555244222835572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1497920192450257     
 Born           1   2.7183831127944001E-002
 Born           2   3.7960970462007957E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.98584420931047     
 Born           1   1.9429566852785130E-002
 Born           2   1.8794163329303908E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4479252930675290     
 Born           1   2.7183831127934897E-002
 Born           2   3.7960970482033327E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1415915688105032     
 Born           1   2.5024580260758947E-002
 Born           2   3.3555244223908674E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0912307375792860     
 Born           1   2.5024580260565327E-002
 Born           2   3.3555244234072345E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2913830015752907     
 Born           1   2.5024580260797090E-002
 Born           2   3.3555244216672465E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1497920192500160     
 Born           1   2.7183831127946749E-002
 Born           2   3.7960970477238145E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9456787651779952     
 Born           1   2.5024580260623739E-002
 Born           2   3.3555244218082328E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2913830015664312     
 Born           1   2.5024580260563589E-002
 Born           2   3.3555244217623758E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9456793691612746     
 Born           1   2.7183831127938027E-002
 Born           2   3.7960970476778992E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1415915688053828     
 Born           1   2.5024580260759703E-002
 Born           2   3.3555244218081711E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2913830015701553     
 Born           1   2.5024580260603634E-002
 Born           2   3.3555244229749664E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0912307375520034     
 Born           1   2.5024580260794890E-002
 Born           2   3.3555244222835572E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1497920192450257     
 Born           1   2.7183831127944001E-002
 Born           2   3.7960970462007957E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.223986327368401     
 Born           1   1.9028283812225277E-002
 Born           2   1.8518408996133041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1953722692671480     
 Born           1   2.6642037391455639E-002
 Born           2   3.7444029081647514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0597359883115449     
 Born           1   2.4529176064651954E-002
 Born           2   3.3099747072812761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0118059230035708     
 Born           1   2.4529176064473326E-002
 Born           2   3.3099747062981737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1274578495186232     
 Born           1   2.4529176064706178E-002
 Born           2   3.3099747059806929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0677224961617489     
 Born           1   2.6642037391452468E-002
 Born           2   3.7444029094373391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7975354324508217     
 Born           1   2.4529176064512267E-002
 Born           2   3.3099747068387712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1274578495100798     
 Born           1   2.4529176064467015E-002
 Born           2   3.3099747065059909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7975360688023825     
 Born           1   2.6642037391464916E-002
 Born           2   3.7444029080308869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0597359883067146     
 Born           1   2.4529176064665995E-002
 Born           2   3.3099747069109208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1274578495138714     
 Born           1   2.4529176064516978E-002
 Born           2   3.3099747067169001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0118059229780827     
 Born           1   2.4529176064717662E-002
 Born           2   3.3099747056292603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0677224961570650     
 Born           1   2.6642037391457530E-002
 Born           2   3.7444029084540192E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.55636265780174     
 Born           1   1.9028283812225277E-002
 Born           2   1.8518408996133041E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1953722692671480     
 Born           1   2.6642037391455639E-002
 Born           2   3.7444029081647514E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0597359883115449     
 Born           1   2.4529176064651954E-002
 Born           2   3.3099747072812761E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0118059230035708     
 Born           1   2.4529176064473326E-002
 Born           2   3.3099747062981737E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1274578495186232     
 Born           1   2.4529176064706178E-002
 Born           2   3.3099747059806929E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0677224961617489     
 Born           1   2.6642037391452468E-002
 Born           2   3.7444029094373391E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7975354324508217     
 Born           1   2.4529176064512267E-002
 Born           2   3.3099747068387712E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1274578495100798     
 Born           1   2.4529176064467015E-002
 Born           2   3.3099747065059909E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7975360688023825     
 Born           1   2.6642037391464916E-002
 Born           2   3.7444029080308869E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0597359883067146     
 Born           1   2.4529176064665995E-002
 Born           2   3.3099747069109208E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1274578495138714     
 Born           1   2.4529176064516978E-002
 Born           2   3.3099747067169001E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0118059229780827     
 Born           1   2.4529176064717662E-002
 Born           2   3.3099747056292603E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0677224961570650     
 Born           1   2.6642037391457530E-002
 Born           2   3.7444029084540192E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.411742841164894     
 Born           1   1.8653506718483297E-002
 Born           2   1.8240875817145103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9410698244463571     
 Born           1   2.6131341496058561E-002
 Born           2   3.6912476701400984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9902583712320128     
 Born           1   2.4061582762781066E-002
 Born           2   3.2630990383173655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9443272189135672     
 Born           1   2.4061582762586815E-002
 Born           2   3.2630990394415111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9883086962393000     
 Born           1   2.4061582762823937E-002
 Born           2   3.2630990385421417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9980509988033022     
 Born           1   2.6131341496051241E-002
 Born           2   3.6912476709448861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6714651218690393     
 Born           1   2.4061582762629086E-002
 Born           2   3.2630990383084378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9883086962310159     
 Born           1   2.4061582762589625E-002
 Born           2   3.2630990390179512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6714657785266454     
 Born           1   2.6131341496046401E-002
 Born           2   3.6912476715103633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9902583712274244     
 Born           1   2.4061582762778408E-002
 Born           2   3.2630990383589088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9883086962348266     
 Born           1   2.4061582762636240E-002
 Born           2   3.2630990389145068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9443272188894931     
 Born           1   2.4061582762822060E-002
 Born           2   3.2630990383172232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9980509987988417     
 Born           1   2.6131341496051799E-002
 Born           2   3.6912476721952450E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.93157523387799     
 Born           1   1.8653506718483297E-002
 Born           2   1.8240875817145103E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9410698244463571     
 Born           1   2.6131341496058561E-002
 Born           2   3.6912476701400984E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9902583712320128     
 Born           1   2.4061582762781066E-002
 Born           2   3.2630990383173655E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9443272189135672     
 Born           1   2.4061582762586815E-002
 Born           2   3.2630990394415111E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9883086962393000     
 Born           1   2.4061582762823937E-002
 Born           2   3.2630990385421417E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9980509988033022     
 Born           1   2.6131341496051241E-002
 Born           2   3.6912476709448861E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6714651218690393     
 Born           1   2.4061582762629086E-002
 Born           2   3.2630990383084378E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9883086962310159     
 Born           1   2.4061582762589625E-002
 Born           2   3.2630990390179512E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6714657785266454     
 Born           1   2.6131341496046401E-002
 Born           2   3.6912476715103633E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9902583712274244     
 Born           1   2.4061582762778408E-002
 Born           2   3.2630990383589088E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9883086962348266     
 Born           1   2.4061582762636240E-002
 Born           2   3.2630990389145068E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9443272188894931     
 Born           1   2.4061582762822060E-002
 Born           2   3.2630990383172232E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9980509987988417     
 Born           1   2.6131341496051799E-002
 Born           2   3.6912476721952450E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.395889559121542     
 Born           1   1.8361447745793739E-002
 Born           2   1.8016214630611635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7364915948435211     
 Born           1   2.5731040562241108E-002
 Born           2   3.6477305392751936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9390197459758189     
 Born           1   2.3694805992167556E-002
 Born           2   3.2247080054837466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8945327864907389     
 Born           1   2.3694805991982267E-002
 Born           2   3.2247080056040246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8856826249693279     
 Born           1   2.3694805992216746E-002
 Born           2   3.2247080053051832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9466635805930581     
 Born           1   2.5731040562247211E-002
 Born           2   3.6477305392368468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5783356379842077     
 Born           1   2.3694805992025565E-002
 Born           2   3.2247080051597009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8856826249612508     
 Born           1   2.3694805991977461E-002
 Born           2   3.2247080054364367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5783363060849185     
 Born           1   2.5731040562241445E-002
 Born           2   3.6477305393752120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9390197459714011     
 Born           1   2.3694805992178505E-002
 Born           2   3.2247080047676507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8856826249650678     
 Born           1   2.3694805992034874E-002
 Born           2   3.2247080048761495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8945327864676584     
 Born           1   2.3694805992211895E-002
 Born           2   3.2247080060054585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9466635805887618     
 Born           1   2.5731040562249469E-002
 Born           2   3.6477305390116675E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.14030608121016     
 Born           1   1.8361447745793739E-002
 Born           2   1.8016214630611635E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7364915948435211     
 Born           1   2.5731040562241108E-002
 Born           2   3.6477305392751936E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9390197459758189     
 Born           1   2.3694805992167556E-002
 Born           2   3.2247080054837466E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8945327864907389     
 Born           1   2.3694805991982267E-002
 Born           2   3.2247080056040246E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8856826249693279     
 Born           1   2.3694805992216746E-002
 Born           2   3.2247080053051832E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9466635805930581     
 Born           1   2.5731040562247211E-002
 Born           2   3.6477305392368468E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5783356379842077     
 Born           1   2.3694805992025565E-002
 Born           2   3.2247080051597009E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8856826249612508     
 Born           1   2.3694805991977461E-002
 Born           2   3.2247080054364367E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5783363060849185     
 Born           1   2.5731040562241445E-002
 Born           2   3.6477305393752120E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9390197459714011     
 Born           1   2.3694805992178505E-002
 Born           2   3.2247080047676507E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8856826249650678     
 Born           1   2.3694805992034874E-002
 Born           2   3.2247080048761495E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8945327864676584     
 Born           1   2.3694805992211895E-002
 Born           2   3.2247080060054585E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9466635805887618     
 Born           1   2.5731040562249469E-002
 Born           2   3.6477305390116675E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.478879309119556     
 Born           1   1.8188243310968768E-002
 Born           2   1.7880358653696987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6135471346635164     
 Born           1   2.5492837446431656E-002
 Born           2   3.6212567036068197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9095382944867567     
 Born           1   2.3476470203639580E-002
 Born           2   3.2013481913475136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8658722866675510     
 Born           1   2.3476470203465848E-002
 Born           2   3.2013481901309411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8266321349885768     
 Born           1   2.3476470203696070E-002
 Born           2   3.2013481911717596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9170945578859289     
 Born           1   2.5492837446434664E-002
 Born           2   3.6212567037882907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5246992488547191     
 Born           1   2.3476470203512345E-002
 Born           2   3.2013481901407356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8266321349806098     
 Born           1   2.3476470203459505E-002
 Born           2   3.2013481901978717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5246999223210280     
 Born           1   2.5492837446426986E-002
 Born           2   3.6212567035369822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9095382944824302     
 Born           1   2.3476470203647876E-002
 Born           2   3.2013481914052500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8266321349844215     
 Born           1   2.3476470203500993E-002
 Born           2   3.2013481915738868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8658722866450184     
 Born           1   2.3476470203687236E-002
 Born           2   3.2013481911826389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9170945578817262     
 Born           1   2.5492837446426917E-002
 Born           2   3.6212567037134720E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.61725458019600     
 Born           1   1.8188243310968768E-002
 Born           2   1.7880358653696987E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6135471346635164     
 Born           1   2.5492837446431656E-002
 Born           2   3.6212567036068197E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9095382944867567     
 Born           1   2.3476470203639580E-002
 Born           2   3.2013481913475136E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8658722866675510     
 Born           1   2.3476470203465848E-002
 Born           2   3.2013481901309411E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8266321349885768     
 Born           1   2.3476470203696070E-002
 Born           2   3.2013481911717596E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9170945578859289     
 Born           1   2.5492837446434664E-002
 Born           2   3.6212567037882907E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5246992488547191     
 Born           1   2.3476470203512345E-002
 Born           2   3.2013481901407356E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8266321349806098     
 Born           1   2.3476470203459505E-002
 Born           2   3.2013481901978717E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5246999223210280     
 Born           1   2.5492837446426986E-002
 Born           2   3.6212567035369822E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9095382944824302     
 Born           1   2.3476470203647876E-002
 Born           2   3.2013481914052500E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8266321349844215     
 Born           1   2.3476470203500993E-002
 Born           2   3.2013481915738868E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8658722866450184     
 Born           1   2.3476470203687236E-002
 Born           2   3.2013481911826389E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9170945578817262     
 Born           1   2.5492837446426917E-002
 Born           2   3.6212567037134720E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.281985421184054     
 Born           1   1.7480670161719402E-002
 Born           2   1.7310241371998088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1052061500604964     
 Born           1   2.4514558240942685E-002
 Born           2   3.5091876168837732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7943176084838277     
 Born           1   2.2579312908360221E-002
 Born           2   3.1024360315023321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7537997188793484     
 Born           1   2.2579312908188150E-002
 Born           2   3.1024360306532338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5958364530524651     
 Born           1   2.2579312908426137E-002
 Born           2   3.1024360310687990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8015196229698633     
 Born           1   2.4514558240946092E-002
 Born           2   3.5091876165557946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3147586300681464     
 Born           1   2.2579312908233274E-002
 Born           2   3.1024360322105438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5958364530449591     
 Born           1   2.2579312908180691E-002
 Born           2   3.1024360309087897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3147593169140723     
 Born           1   2.4514558240944222E-002
 Born           2   3.5091876168518041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7943176084798405     
 Born           1   2.2579312908353914E-002
 Born           2   3.1024360321033528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5958364530487374     
 Born           1   2.2579312908243519E-002
 Born           2   3.1024360322271430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7537997188588574     
 Born           1   2.2579312908426925E-002
 Born           2   3.1024360327991951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8015196229660091     
 Born           1   2.4514558240949880E-002
 Born           2   3.5091876160036490E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.29268237076974     
 Born           1   1.7480670161719402E-002
 Born           2   1.7310241371998088E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1052061500604964     
 Born           1   2.4514558240942685E-002
 Born           2   3.5091876168837732E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7943176084838277     
 Born           1   2.2579312908360221E-002
 Born           2   3.1024360315023321E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7537997188793484     
 Born           1   2.2579312908188150E-002
 Born           2   3.1024360306532338E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5958364530524651     
 Born           1   2.2579312908426137E-002
 Born           2   3.1024360310687990E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8015196229698633     
 Born           1   2.4514558240946092E-002
 Born           2   3.5091876165557946E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3147586300681464     
 Born           1   2.2579312908233274E-002
 Born           2   3.1024360322105438E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5958364530449591     
 Born           1   2.2579312908180691E-002
 Born           2   3.1024360309087897E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3147593169140723     
 Born           1   2.4514558240944222E-002
 Born           2   3.5091876168518041E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7943176084798405     
 Born           1   2.2579312908353914E-002
 Born           2   3.1024360321033528E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5958364530487374     
 Born           1   2.2579312908243519E-002
 Born           2   3.1024360322271430E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7537997188588574     
 Born           1   2.2579312908426925E-002
 Born           2   3.1024360327991951E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8015196229660091     
 Born           1   2.4514558240949880E-002
 Born           2   3.5091876160036490E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.80624425861693     
 Born           1   1.4855538610289768E-002
 Born           2   1.5073414285126766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2539661534474087     
 Born           1   2.0835892399702450E-002
 Born           2   3.0606921245345130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4095242356156421     
 Born           1   1.9201871100605634E-002
 Born           2   2.7063931723413081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3789827404128536     
 Born           1   1.9201871100452683E-002
 Born           2   2.7063931725872628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8249545089290287     
 Born           1   1.9201871100679620E-002
 Born           2   2.7063931718888499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4154312691815141     
 Born           1   2.0835892399712317E-002
 Born           2   3.0606921240994620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6107320510275667     
 Born           1   1.9201871100520285E-002
 Born           2   2.7063931720998814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8249545089230574     
 Born           1   1.9201871100441598E-002
 Born           2   2.7063931723021312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6107327126951589     
 Born           1   2.0835892399720581E-002
 Born           2   3.0606921241982531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4095242356126743     
 Born           1   1.9201871100617173E-002
 Born           2   2.7063931717140142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8249545089264463     
 Born           1   1.9201871100515924E-002
 Born           2   2.7063931727500137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3789827403980295     
 Born           1   1.9201871100678419E-002
 Born           2   2.7063931718389004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4154312691786683     
 Born           1   2.0835892399721976E-002
 Born           2   3.0606921238768522E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.39242600545811     
 Born           1   1.4855538610289768E-002
 Born           2   1.5073414285126766E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2539661534474087     
 Born           1   2.0835892399702450E-002
 Born           2   3.0606921245345130E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4095242356156421     
 Born           1   1.9201871100605634E-002
 Born           2   2.7063931723413081E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3789827404128536     
 Born           1   1.9201871100452683E-002
 Born           2   2.7063931725872628E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8249545089290287     
 Born           1   1.9201871100679620E-002
 Born           2   2.7063931718888499E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4154312691815141     
 Born           1   2.0835892399712317E-002
 Born           2   3.0606921240994620E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6107320510275667     
 Born           1   1.9201871100520285E-002
 Born           2   2.7063931720998814E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8249545089230574     
 Born           1   1.9201871100441598E-002
 Born           2   2.7063931723021312E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6107327126951589     
 Born           1   2.0835892399720581E-002
 Born           2   3.0606921241982531E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4095242356126743     
 Born           1   1.9201871100617173E-002
 Born           2   2.7063931717140142E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8249545089264463     
 Born           1   1.9201871100515924E-002
 Born           2   2.7063931727500137E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3789827403980295     
 Born           1   1.9201871100678419E-002
 Born           2   2.7063931718389004E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4154312691786683     
 Born           1   2.0835892399721976E-002
 Born           2   3.0606921238768522E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.091474672689642     
 Born           1   1.2267341229392924E-002
 Born           2   1.2767155446641865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6357142933936855     
 Born           1   1.7165526331288303E-002
 Born           2   2.5906978365158388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0692553948467598     
 Born           1   1.5828857312697630E-002
 Born           2   2.2912094130042387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0469536197960847     
 Born           1   1.5828857312571776E-002
 Born           2   2.2912094125218406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1431355041022373     
 Born           1   1.5828857312756992E-002
 Born           2   2.2912094125393345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0738813676589107     
 Born           1   1.7165526331287921E-002
 Born           2   2.5906978364966271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0212375070995297     
 Born           1   1.5828857312625143E-002
 Born           2   2.2912094123045712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1431355040976476     
 Born           1   1.5828857312562547E-002
 Born           2   2.2912094124452908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0212375043038242     
 Born           1   1.7165526331289902E-002
 Born           2   2.5906978367649766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0692553948445631     
 Born           1   1.5828857312703244E-002
 Born           2   2.2912094121327587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1431355041004201     
 Born           1   1.5828857312631530E-002
 Born           2   2.2912094123906454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0469536197852929     
 Born           1   1.5828857312768160E-002
 Born           2   2.2912094126896226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0738813676568160     
 Born           1   1.7165526331293680E-002
 Born           2   2.5906978361637801E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.61234113308490     
 Born           1   1.2267341229392924E-002
 Born           2   1.2767155446641865E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6357142933936855     
 Born           1   1.7165526331288303E-002
 Born           2   2.5906978365158388E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0692553948467598     
 Born           1   1.5828857312697630E-002
 Born           2   2.2912094130042387E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0469536197960847     
 Born           1   1.5828857312571776E-002
 Born           2   2.2912094125218406E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1431355041022373     
 Born           1   1.5828857312756992E-002
 Born           2   2.2912094125393345E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0738813676589107     
 Born           1   1.7165526331287921E-002
 Born           2   2.5906978364966271E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0212375070995297     
 Born           1   1.5828857312625143E-002
 Born           2   2.2912094123045712E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1431355040976476     
 Born           1   1.5828857312562547E-002
 Born           2   2.2912094124452908E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0212375043038242     
 Born           1   1.7165526331289902E-002
 Born           2   2.5906978367649766E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0692553948445631     
 Born           1   1.5828857312703244E-002
 Born           2   2.2912094121327587E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1431355041004201     
 Born           1   1.5828857312631530E-002
 Born           2   2.2912094123906454E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0469536197852929     
 Born           1   1.5828857312768160E-002
 Born           2   2.2912094126896226E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0738813676568160     
 Born           1   1.7165526331293680E-002
 Born           2   2.5906978361637801E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.678811866520302     
 Born           1   1.2168028635697896E-002
 Born           2   1.2766084114638312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7982732796521814     
 Born           1   1.7021680394422825E-002
 Born           2   2.5913998039766195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0105529344083588     
 Born           1   1.5699551639655241E-002
 Born           2   2.2919609272435548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99005346319319165     
 Born           1   1.5699551639525678E-002
 Born           2   2.2919609263857205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0256640299227975     
 Born           1   1.5699551639720689E-002
 Born           2   2.2919609265958924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0151124043740014     
 Born           1   1.7021680394429313E-002
 Born           2   2.5913998038307476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9709159516886128     
 Born           1   1.5699551639589575E-002
 Born           2   2.2919609263615797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0256640299183526     
 Born           1   1.5699551639528079E-002
 Born           2   2.2919609258970259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9709159489433208     
 Born           1   1.7021680394420258E-002
 Born           2   2.5913998044716994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0105529344063020     
 Born           1   1.5699551639664088E-002
 Born           2   2.2919609269387050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0256640299212054     
 Born           1   1.5699551639598335E-002
 Born           2   2.2919609262913377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99005346318325016     
 Born           1   1.5699551639734327E-002
 Born           2   2.2919609267490749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0151124043720450     
 Born           1   1.7021680394429181E-002
 Born           2   2.5913998038120834E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.01507761091028     
 Born           1   1.2168028635697896E-002
 Born           2   1.2766084114638312E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7982732796521814     
 Born           1   1.7021680394422825E-002
 Born           2   2.5913998039766195E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0105529344083588     
 Born           1   1.5699551639655241E-002
 Born           2   2.2919609272435548E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.99005346319319165     
 Born           1   1.5699551639525678E-002
 Born           2   2.2919609263857205E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0256640299227975     
 Born           1   1.5699551639720689E-002
 Born           2   2.2919609265958924E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0151124043740014     
 Born           1   1.7021680394429313E-002
 Born           2   2.5913998038307476E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9709159516886128     
 Born           1   1.5699551639589575E-002
 Born           2   2.2919609263615797E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0256640299183526     
 Born           1   1.5699551639528079E-002
 Born           2   2.2919609258970259E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9709159489433208     
 Born           1   1.7021680394420258E-002
 Born           2   2.5913998044716994E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0105529344063020     
 Born           1   1.5699551639664088E-002
 Born           2   2.2919609269387050E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0256640299212054     
 Born           1   1.5699551639598335E-002
 Born           2   2.2919609262913377E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.99005346318325016     
 Born           1   1.5699551639734327E-002
 Born           2   2.2919609267490749E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0151124043720450     
 Born           1   1.7021680394429181E-002
 Born           2   2.5913998038120834E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.378696288569117     
 Born           1   1.3114440785601015E-002
 Born           2   1.3811837700660987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8778738535982527     
 Born           1   1.8371198502900789E-002
 Born           2   2.8087373101912152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0298860948524735     
 Born           1   1.6946408779805903E-002
 Born           2   2.4842588503702188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0099133656789534     
 Born           1   1.6946408779660523E-002
 Born           2   2.4842588504514615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0647861398311100     
 Born           1   1.6946408779887758E-002
 Born           2   2.4842588496203517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0349012671551314     
 Born           1   1.8371198502905126E-002
 Born           2   2.8087373106992581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9442343005576426     
 Born           1   1.6946408779740067E-002
 Born           2   2.4842588503654382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0647861398263889     
 Born           1   1.6946408779659684E-002
 Born           2   2.4842588500093397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9442342978451510     
 Born           1   1.8371198502908127E-002
 Born           2   2.8087373103861023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0298860948504100     
 Born           1   1.6946408779808797E-002
 Born           2   2.4842588514892086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0647861398297356     
 Born           1   1.6946408779742891E-002
 Born           2   2.4842588503583651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0099133656693253     
 Born           1   1.6946408779892792E-002
 Born           2   2.4842588507565837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0349012671531814     
 Born           1   1.8371198502908685E-002
 Born           2   2.8087373112500772E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.92073670387799     
 Born           1   1.3114440785601015E-002
 Born           2   1.3811837700660987E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8778738535982527     
 Born           1   1.8371198502900789E-002
 Born           2   2.8087373101912152E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0298860948524735     
 Born           1   1.6946408779805903E-002
 Born           2   2.4842588503702188E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0099133656789534     
 Born           1   1.6946408779660523E-002
 Born           2   2.4842588504514615E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0647861398311100     
 Born           1   1.6946408779887758E-002
 Born           2   2.4842588496203517E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0349012671551314     
 Born           1   1.8371198502905126E-002
 Born           2   2.8087373106992581E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9442343005576426     
 Born           1   1.6946408779740067E-002
 Born           2   2.4842588503654382E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0647861398263889     
 Born           1   1.6946408779659684E-002
 Born           2   2.4842588500093397E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9442342978451510     
 Born           1   1.8371198502908127E-002
 Born           2   2.8087373103861023E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0298860948504100     
 Born           1   1.6946408779808797E-002
 Born           2   2.4842588514892086E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0647861398297356     
 Born           1   1.6946408779742891E-002
 Born           2   2.4842588503583651E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0099133656693253     
 Born           1   1.6946408779892792E-002
 Born           2   2.4842588507565837E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0349012671531814     
 Born           1   1.8371198502908685E-002
 Born           2   2.8087373112500772E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.871134086111738     
 Born           1   1.4124100692748101E-002
 Born           2   1.4924089430437783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1482469569050080     
 Born           1   1.9822943895316952E-002
 Born           2   3.0416637769170979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0523245753395274     
 Born           1   1.8287555111797513E-002
 Born           2   2.6903482276300729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0329102082876223     
 Born           1   1.8287555111649888E-002
 Born           2   2.6903482269884980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1101723698933887     
 Born           1   1.8287555111900281E-002
 Born           2   2.6903482269588281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0578488491916334     
 Born           1   1.9822943895321084E-002
 Born           2   3.0416637767643457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9754006314289863     
 Born           1   1.8287555111742366E-002
 Born           2   2.6903482269679429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1101723698883452     
 Born           1   1.8287555111649135E-002
 Born           2   2.6903482266891721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9754015434917027     
 Born           1   1.9822943895330847E-002
 Born           2   3.0416637767141786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0523245753374664     
 Born           1   1.8287555111821049E-002
 Born           2   2.6903482271148235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1101723698922661     
 Born           1   1.8287555111750328E-002
 Born           2   2.6903482273360573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0329102082783796     
 Born           1   1.8287555111910714E-002
 Born           2   2.6903482274193498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0578488491897133     
 Born           1   1.9822943895330260E-002
 Born           2   3.0416637766752033E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.79932364191069     
 Born           1   1.4124100692748101E-002
 Born           2   1.4924089430437783E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1482469569050080     
 Born           1   1.9822943895316952E-002
 Born           2   3.0416637769170979E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0523245753395274     
 Born           1   1.8287555111797513E-002
 Born           2   2.6903482276300729E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0329102082876223     
 Born           1   1.8287555111649888E-002
 Born           2   2.6903482269884980E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1101723698933887     
 Born           1   1.8287555111900281E-002
 Born           2   2.6903482269588281E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0578488491916334     
 Born           1   1.9822943895321084E-002
 Born           2   3.0416637767643457E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9754006314289863     
 Born           1   1.8287555111742366E-002
 Born           2   2.6903482269679429E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1101723698883452     
 Born           1   1.8287555111649135E-002
 Born           2   2.6903482266891721E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9754015434917027     
 Born           1   1.9822943895330847E-002
 Born           2   3.0416637767141786E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0523245753374664     
 Born           1   1.8287555111821049E-002
 Born           2   2.6903482271148235E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1101723698922661     
 Born           1   1.8287555111750328E-002
 Born           2   2.6903482273360573E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0329102082783796     
 Born           1   1.8287555111910714E-002
 Born           2   2.6903482274193498E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0578488491897133     
 Born           1   1.9822943895330260E-002
 Born           2   3.0416637766752033E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.135212991109924     
 Born           1   1.5148687567507042E-002
 Born           2   1.6050103376464290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5814495482785169     
 Born           1   2.1310004073026953E-002
 Born           2   3.2795329565150493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0769987052116228     
 Born           1   1.9661188459417812E-002
 Born           2   2.9008106747795815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0581426013580759     
 Born           1   1.9661188459250658E-002
 Born           2   2.9008106750614950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1600594382885610     
 Born           1   1.9661188459532578E-002
 Born           2   2.9008106753724178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0830615370113468     
 Born           1   2.1310004073032119E-002
 Born           2   3.2795329564322494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0308288003901276     
 Born           1   1.9661188459353125E-002
 Born           2   2.9008106760107435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1600594382831750     
 Born           1   1.9661188459255064E-002
 Born           2   2.9008106745537151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0308298847505304     
 Born           1   2.1310004073031411E-002
 Born           2   3.2795329569632293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0769987052095811     
 Born           1   1.9661188459430757E-002
 Born           2   2.9008106748298085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1600594382877083     
 Born           1   1.9661188459364185E-002
 Born           2   2.9008106752809118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0581426013493074     
 Born           1   1.9661188459545818E-002
 Born           2   2.9008106746984337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0830615370094447     
 Born           1   2.1310004073035370E-002
 Born           2   3.2795329564913534E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.02097765570431     
 Born           1   1.5148687567507042E-002
 Born           2   1.6050103376464290E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5814495482785169     
 Born           1   2.1310004073026953E-002
 Born           2   3.2795329565150493E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0769987052116228     
 Born           1   1.9661188459417812E-002
 Born           2   2.9008106747795815E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0581426013580759     
 Born           1   1.9661188459250658E-002
 Born           2   2.9008106750614950E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1600594382885610     
 Born           1   1.9661188459532578E-002
 Born           2   2.9008106753724178E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0830615370113468     
 Born           1   2.1310004073032119E-002
 Born           2   3.2795329564322494E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0308288003901276     
 Born           1   1.9661188459353125E-002
 Born           2   2.9008106760107435E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1600594382831750     
 Born           1   1.9661188459255064E-002
 Born           2   2.9008106745537151E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0308298847505304     
 Born           1   2.1310004073031411E-002
 Born           2   3.2795329569632293E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0769987052095811     
 Born           1   1.9661188459430757E-002
 Born           2   2.9008106748298085E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1600594382877083     
 Born           1   1.9661188459364185E-002
 Born           2   2.9008106752809118E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0581426013493074     
 Born           1   1.9661188459545818E-002
 Born           2   2.9008106746984337E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0830615370094447     
 Born           1   2.1310004073035370E-002
 Born           2   3.2795329564913534E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.837661600620741     
 Born           1   1.6103392802705924E-002
 Born           2   1.7097490954649679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.058669151121608     
 Born           1   2.2709657038563268E-002
 Born           2   3.5028963347636530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1017766781323404     
 Born           1   2.0953978169065749E-002
 Born           2   3.0984396164861394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0834269135141983     
 Born           1   2.0953978168886878E-002
 Born           2   3.0984396163932022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2101354335664589     
 Born           1   2.0953978169198438E-002
 Born           2   3.0984396165041033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1083592537318336     
 Born           1   2.2709657038581993E-002
 Born           2   3.5028963350885375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0859852513805830     
 Born           1   2.0953978169022287E-002
 Born           2   3.0984396165529540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2101354335607715     
 Born           1   2.0953978168888405E-002
 Born           2   3.0984396164036370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0859865033015925     
 Born           1   2.2709657038574863E-002
 Born           2   3.5028963354929761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1017766781303167     
 Born           1   2.0953978169085240E-002
 Born           2   3.0984396169418939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2101354335658940     
 Born           1   2.0953978169028682E-002
 Born           2   3.0984396169123386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0834269135059782     
 Born           1   2.0953978169224809E-002
 Born           2   3.0984396162756449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1083592537299758     
 Born           1   2.2709657038586198E-002
 Born           2   3.5028963351498383E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.74790301805081     
 Born           1   1.6103392802705924E-002
 Born           2   1.7097490954649679E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.058669151121608     
 Born           1   2.2709657038563268E-002
 Born           2   3.5028963347636530E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1017766781323404     
 Born           1   2.0953978169065749E-002
 Born           2   3.0984396164861394E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0834269135141983     
 Born           1   2.0953978168886878E-002
 Born           2   3.0984396163932022E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2101354335664589     
 Born           1   2.0953978169198438E-002
 Born           2   3.0984396165041033E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1083592537318336     
 Born           1   2.2709657038581993E-002
 Born           2   3.5028963350885375E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0859852513805830     
 Born           1   2.0953978169022287E-002
 Born           2   3.0984396165529540E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2101354335607715     
 Born           1   2.0953978168888405E-002
 Born           2   3.0984396164036370E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0859865033015925     
 Born           1   2.2709657038574863E-002
 Born           2   3.5028963354929761E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1017766781303167     
 Born           1   2.0953978169085240E-002
 Born           2   3.0984396169418939E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2101354335658940     
 Born           1   2.0953978169028682E-002
 Born           2   3.0984396169123386E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0834269135059782     
 Born           1   2.0953978169224809E-002
 Born           2   3.0984396162756449E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1083592537299758     
 Born           1   2.2709657038586198E-002
 Born           2   3.5028963351498383E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.230211244868315     
 Born           1   1.6867185178522783E-002
 Born           2   1.7934439526880320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.367269261294576     
 Born           1   2.3840927354352604E-002
 Born           2   3.6831180636723238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1230282785391477     
 Born           1   2.1998810552016756E-002
 Born           2   3.2578988186875507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1050651181834474     
 Born           1   2.1998810551811299E-002
 Born           2   3.2578988201433950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2530658864042983     
 Born           1   2.1998810552154746E-002
 Born           2   3.2578988194934050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1300378147502479     
 Born           1   2.3840927354365975E-002
 Born           2   3.6831180632934121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1328513719022775     
 Born           1   2.1998810551968485E-002
 Born           2   3.2578988184594230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2530658863983062     
 Born           1   2.1998810551809442E-002
 Born           2   3.2578988197773392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1328527631317429     
 Born           1   2.3840927354373376E-002
 Born           2   3.6831180629991962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1230282785371470     
 Born           1   2.1998810552014431E-002
 Born           2   3.2578988192727366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2530658864039421     
 Born           1   2.1998810551969245E-002
 Born           2   3.2578988188061448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1050651181756990     
 Born           1   2.1998810552161088E-002
 Born           2   3.2578988203759157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1300378147484058     
 Born           1   2.3840927354376287E-002
 Born           2   3.6831180641307136E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.83064860638905     
 Born           1   1.6867185178522783E-002
 Born           2   1.7934439526880320E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.367269261294576     
 Born           1   2.3840927354352604E-002
 Born           2   3.6831180636723238E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1230282785391477     
 Born           1   2.1998810552016756E-002
 Born           2   3.2578988186875507E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1050651181834474     
 Born           1   2.1998810551811299E-002
 Born           2   3.2578988201433950E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2530658864042983     
 Born           1   2.1998810552154746E-002
 Born           2   3.2578988194934050E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1300378147502479     
 Born           1   2.3840927354365975E-002
 Born           2   3.6831180632934121E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1328513719022775     
 Born           1   2.1998810551968485E-002
 Born           2   3.2578988184594230E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2530658863983062     
 Born           1   2.1998810551809442E-002
 Born           2   3.2578988197773392E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1328527631317429     
 Born           1   2.3840927354373376E-002
 Born           2   3.6831180629991962E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1230282785371470     
 Born           1   2.1998810552014431E-002
 Born           2   3.2578988192727366E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2530658864039421     
 Born           1   2.1998810551969245E-002
 Born           2   3.2578988188061448E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1050651181756990     
 Born           1   2.1998810552161088E-002
 Born           2   3.2578988203759157E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1300378147484058     
 Born           1   2.3840927354376287E-002
 Born           2   3.6831180641307136E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.171547879321082     
 Born           1   1.7306608078987703E-002
 Born           2   1.8415566877497216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.233910531114907     
 Born           1   2.4498966144707375E-002
 Born           2   3.7878054040458427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1362464012835414     
 Born           1   2.2606534657109174E-002
 Born           2   3.3505267098252748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1184834456723158     
 Born           1   2.2606534656914791E-002
 Born           2   3.3505267095707834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2797517369608102     
 Born           1   2.2606534657270163E-002
 Born           2   3.3505267100868250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1435053604900074     
 Born           1   2.4498966144722665E-002
 Born           2   3.7878054028456079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1616357231100860     
 Born           1   2.2606534657079066E-002
 Born           2   3.3505267090075790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2797517369547062     
 Born           1   2.2606534656916061E-002
 Born           2   3.3505267093471240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1616371976497386     
 Born           1   2.4498966144720490E-002
 Born           2   3.7878054037500134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1362464012815672     
 Born           1   2.2606534657115450E-002
 Born           2   3.3505267095015693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2797517369606077     
 Born           1   2.2606534657086667E-002
 Born           2   3.3505267096384112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1184834456649357     
 Born           1   2.2606534657291181E-002
 Born           2   3.3505267099392820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1435053604882230     
 Born           1   2.4498966144724632E-002
 Born           2   3.7878054043129942E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.37831576876908     
 Born           1   1.7306608078987703E-002
 Born           2   1.8415566877497216E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.233910531114907     
 Born           1   2.4498966144707375E-002
 Born           2   3.7878054040458427E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1362464012835414     
 Born           1   2.2606534657109174E-002
 Born           2   3.3505267098252748E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1184834456723158     
 Born           1   2.2606534656914791E-002
 Born           2   3.3505267095707834E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2797517369608102     
 Born           1   2.2606534657270163E-002
 Born           2   3.3505267100868250E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1435053604900074     
 Born           1   2.4498966144722665E-002
 Born           2   3.7878054028456079E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1616357231100860     
 Born           1   2.2606534657079066E-002
 Born           2   3.3505267090075790E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2797517369547062     
 Born           1   2.2606534656916061E-002
 Born           2   3.3505267093471240E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1616371976497386     
 Born           1   2.4498966144720490E-002
 Born           2   3.7878054037500134E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1362464012815672     
 Born           1   2.2606534657115450E-002
 Born           2   3.3505267095015693E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2797517369606077     
 Born           1   2.2606534657086667E-002
 Born           2   3.3505267096384112E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1184834456649357     
 Born           1   2.2606534657291181E-002
 Born           2   3.3505267099392820E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1435053604882230     
 Born           1   2.4498966144724632E-002
 Born           2   3.7878054043129942E-005
 end RHOVAL
10.11.2023 12:19:09:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:09:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71154489
          p =  0.74927807
          d =  9.54694638
          ns   9.54694638
          -------------------
          TOT 11.00486626
   ==========================
      2   s =  0.70895444
          p =  0.70718719
          d =  9.53974099
          ns   9.53974099
          -------------------
          TOT 10.95259446
   ==========================
      3   s =  0.70895457
          p =  0.70718733
          d =  9.53974220
          ns   9.53974220
          -------------------
          TOT 10.95259595
   ==========================
      4   s =  0.70895457
          p =  0.70718733
          d =  9.53974220
          ns   9.53974220
          -------------------
          TOT 10.95259595
   ==========================
      5   s =  0.70895457
          p =  0.70718733
          d =  9.53974220
          ns   9.53974220
          -------------------
          TOT 10.95259595
   ==========================
      6   s =  0.70895444
          p =  0.70718719
          d =  9.53974099
          ns   9.53974099
          -------------------
          TOT 10.95259446
   ==========================
      7   s =  0.70895457
          p =  0.70718733
          d =  9.53974220
          ns   9.53974220
          -------------------
          TOT 10.95259595
   ==========================
      8   s =  0.70895457
          p =  0.70718733
          d =  9.53974220
          ns   9.53974220
          -------------------
          TOT 10.95259595
   ==========================
      9   s =  0.70895444
          p =  0.70718719
          d =  9.53974099
          ns   9.53974099
          -------------------
          TOT 10.95259446
   ==========================
     10   s =  0.70895457
          p =  0.70718733
          d =  9.53974220
          ns   9.53974220
          -------------------
          TOT 10.95259595
   ==========================
     11   s =  0.70895457
          p =  0.70718733
          d =  9.53974220
          ns   9.53974220
          -------------------
          TOT 10.95259595
   ==========================
     12   s =  0.70895457
          p =  0.70718733
          d =  9.53974220
          ns   9.53974220
          -------------------
          TOT 10.95259595
   ==========================
     13   s =  0.70895444
          p =  0.70718719
          d =  9.53974099
          ns   9.53974099
          -------------------
          TOT 10.95259446

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

10.11.2023 12:19:09:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:09:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:19:09:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:09:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004866
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =     0.004866

  Atom    2 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047406

  Atom    3 charge in wigner seitz cell =   28.952596
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047404

  Atom    4 charge in wigner seitz cell =   28.952596
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047404

  Atom    5 charge in wigner seitz cell =   28.952596
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047404

  Atom    6 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047406

  Atom    7 charge in wigner seitz cell =   28.952596
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047404

  Atom    8 charge in wigner seitz cell =   28.952596
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047404

  Atom    9 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047406

  Atom   10 charge in wigner seitz cell =   28.952596
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047404

  Atom   11 charge in wigner seitz cell =   28.952596
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047404

  Atom   12 charge in wigner seitz cell =   28.952596
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047404

  Atom   13 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047406

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:19:09:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:09:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:09:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:09:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:19:09:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:09:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:09:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:09:  >>>>>>>>>>>>>>>>>>>>> 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 12:19:10:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:10:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:10:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:10:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:10:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:10:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.8336D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.8855D-06
      rms-error for atom  2 :v+ + v- =  1.1063D-05
      rms-error non spherical contribution for atom   2 :v+ + v- =  6.8281D-06
      rms-error for atom  3 :v+ + v- =  1.1204D-05
      rms-error non spherical contribution for atom   3 :v+ + v- =  6.8741D-06
      rms-error for atom  4 :v+ + v- =  1.1204D-05
      rms-error non spherical contribution for atom   4 :v+ + v- =  6.8741D-06
      rms-error for atom  5 :v+ + v- =  1.1204D-05
      rms-error non spherical contribution for atom   5 :v+ + v- =  6.8741D-06
      rms-error for atom  6 :v+ + v- =  1.1063D-05
      rms-error non spherical contribution for atom   6 :v+ + v- =  6.8281D-06
      rms-error for atom  7 :v+ + v- =  1.1204D-05
      rms-error non spherical contribution for atom   7 :v+ + v- =  6.8741D-06
      rms-error for atom  8 :v+ + v- =  1.1204D-05
      rms-error non spherical contribution for atom   8 :v+ + v- =  6.8741D-06
      rms-error for atom  9 :v+ + v- =  1.1063D-05
      rms-error non spherical contribution for atom   9 :v+ + v- =  6.8281D-06
      rms-error for atom 10 :v+ + v- =  1.1204D-05
      rms-error non spherical contribution for atom  10 :v+ + v- =  6.8741D-06
      rms-error for atom 11 :v+ + v- =  1.1204D-05
      rms-error non spherical contribution for atom  11 :v+ + v- =  6.8741D-06
      rms-error for atom 12 :v+ + v- =  1.1204D-05
      rms-error non spherical contribution for atom  12 :v+ + v- =  6.8741D-06
      rms-error for atom 13 :v+ + v- =  1.1063D-05
      rms-error non spherical contribution for atom  13 :v+ + v- =  6.8281D-06
      ITERATION  12 average rms-error : v+ + v- =  1.4898D-05
10.11.2023 12:19:10:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:10:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):  12
      amj , ---> j=2, 11
          -2.06D-03 -3.59D-02  2.75D-02  2.76D-02  8.21D-03  8.21D-03  5.63D-02
           3.54D-01  8.93D-01  2.58D-01
10.11.2023 12:19:10:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:10:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.3049239913372785E-012
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.7650221626873620E-012
 cutting pot. ispin           1 iatom           1 ilm           4 rms   8.2731479416591029E-014
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.7854962159493743E-013
 cutting pot. ispin           1 iatom           1 ilm           6 rms   4.7849122802115068E-014
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.4064465681395437E-013
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.7023970926956860E-013
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.4880061863753455E-013
 cutting pot. ispin           1 iatom           1 ilm          11 rms   3.1477938546128081E-015
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.0523916493583810E-013
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.0526357325610619E-013
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.6217037937757044E-014
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.3033703463950696E-014
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.6996261506689292E-014
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.8988491098090296E-015
 cutting pot. ispin           1 iatom           1 ilm          18 rms   8.7996314690008378E-015
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.3532676202249206E-014
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.2826340656316890E-014
 cutting pot. ispin           1 iatom           1 ilm          22 rms   5.8979761116748814E-015
 cutting pot. ispin           1 iatom           1 ilm          23 rms   5.1940128123004089E-014
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.5190902853944336E-014
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.2360992562014148E-012
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.9456228936092486E-013
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.6775363517121891E-013
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.3121234168856365E-014
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.0074853554372726E-014
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.4411776525057298E-013
 cutting pot. ispin           1 iatom           2 ilm          15 rms   2.7753673634878397E-015
 cutting pot. ispin           1 iatom           2 ilm          17 rms   5.2306800772886157E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   3.0504181294090981E-014
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.3208865161762333E-014
 cutting pot. ispin           1 iatom           2 ilm          22 rms   7.7342331804813445E-015
 cutting pot. ispin           1 iatom           2 ilm          23 rms   3.5420159465246413E-014
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.8311561261917048E-014
 cutting pot. ispin           1 iatom           3 ilm           2 rms   3.2064575175409528E-013
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.5309894398522269E-013
 cutting pot. ispin           1 iatom           3 ilm           6 rms   6.1631696653575005E-014
 cutting pot. ispin           1 iatom           3 ilm          10 rms   3.8685444500116102E-014
 cutting pot. ispin           1 iatom           3 ilm          11 rms   6.9606677541156506E-015
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.9920079820291421E-014
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.4235652877821477E-015
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.3296519933370551E-014
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.6261493524199833E-014
 cutting pot. ispin           1 iatom           3 ilm          20 rms   4.5858168893287115E-015
 cutting pot. ispin           1 iatom           4 ilm           4 rms   7.3656798826373495E-014
 cutting pot. ispin           1 iatom           4 ilm           5 rms   3.6462297506622478E-014
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.0603612676264404E-014
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.6286069907468763E-015
 cutting pot. ispin           1 iatom           4 ilm          14 rms   3.5139220152742471E-014
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.3940266861780858E-014
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.6423785879081923E-015
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.2545173571293649E-014
 cutting pot. ispin           1 iatom           4 ilm          22 rms   3.2136332179425383E-015
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.2067905892236538E-014
 cutting pot. ispin           1 iatom           5 ilm           2 rms   5.0374864955090199E-013
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.4566583218603543E-013
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.5781680650371464E-014
 cutting pot. ispin           1 iatom           5 ilm          10 rms   6.2317045204791360E-014
 cutting pot. ispin           1 iatom           5 ilm          11 rms   4.5893552680263207E-015
 cutting pot. ispin           1 iatom           5 ilm          12 rms   4.4381336067126707E-014
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.8530761612894950E-015
 cutting pot. ispin           1 iatom           5 ilm          18 rms   6.3904639645874961E-015
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.0543716102139861E-014
 cutting pot. ispin           1 iatom           5 ilm          20 rms   8.9069043333791177E-015
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.0930466673622906E-012
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.9586672161425596E-013
 cutting pot. ispin           1 iatom           6 ilm           8 rms   9.2511244268665897E-014
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.3261208530496174E-013
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.1604867295319409E-014
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.2675112267480169E-013
 cutting pot. ispin           1 iatom           6 ilm          15 rms   6.1467902666469566E-014
 cutting pot. ispin           1 iatom           6 ilm          17 rms   3.7139241016201849E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   3.0911670404031937E-014
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.3349615141855817E-014
 cutting pot. ispin           1 iatom           6 ilm          22 rms   7.3903856246844885E-015
 cutting pot. ispin           1 iatom           6 ilm          23 rms   9.0993268677177516E-014
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.3182722399006656E-014
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.2049663313826736E-013
 cutting pot. ispin           1 iatom           7 ilm           5 rms   9.2041474595905671E-014
 cutting pot. ispin           1 iatom           7 ilm           8 rms   3.7026972055688667E-014
 cutting pot. ispin           1 iatom           7 ilm          11 rms   3.5696428263614103E-015
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.9539812316784512E-014
 cutting pot. ispin           1 iatom           7 ilm          16 rms   2.1939905479579478E-014
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.5701310188263690E-015
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.1301514238223149E-014
 cutting pot. ispin           1 iatom           7 ilm          22 rms   3.1173000297028854E-015
 cutting pot. ispin           1 iatom           7 ilm          24 rms   4.5645005918637476E-015
 cutting pot. ispin           1 iatom           8 ilm           4 rms   4.1489808990567557E-014
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.8480542648254446E-014
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.6299707464942467E-014
 cutting pot. ispin           1 iatom           8 ilm          11 rms   4.9003681504349100E-015
 cutting pot. ispin           1 iatom           8 ilm          14 rms   4.6246359261529855E-014
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.4253182786577049E-014
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.7724606210698600E-015
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.4263670309169378E-014
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.6145913078170885E-015
 cutting pot. ispin           1 iatom           8 ilm          24 rms   6.6881708347702409E-015
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.0842284728088317E-012
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.5219107667931394E-013
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.9873080825667826E-013
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.3210483193652174E-013
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.3812475702416463E-014
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.2324719452169580E-013
 cutting pot. ispin           1 iatom           9 ilm          15 rms   5.0209130638644895E-014
 cutting pot. ispin           1 iatom           9 ilm          17 rms   5.4003100421815510E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.0703125101011773E-014
 cutting pot. ispin           1 iatom           9 ilm          20 rms   9.8789999403188684E-015
 cutting pot. ispin           1 iatom           9 ilm          22 rms   7.4971474329440498E-015
 cutting pot. ispin           1 iatom           9 ilm          23 rms   6.0966300165898207E-014
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.9408140538304880E-014
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.8979047046893502E-013
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.3718858160314292E-013
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.0329023201525772E-013
 cutting pot. ispin           1 iatom          10 ilm          10 rms   2.5085010807030236E-014
 cutting pot. ispin           1 iatom          10 ilm          11 rms   9.9895840312086984E-015
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.9504300373372963E-014
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.5350787555487802E-015
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.1708772080266165E-014
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.5599396525289649E-014
 cutting pot. ispin           1 iatom          10 ilm          20 rms   4.8532340554397176E-015
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.3687387478181576E-013
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.4784970235430226E-013
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.0385465098945027E-014
 cutting pot. ispin           1 iatom          11 ilm          11 rms   3.2693244674139057E-015
 cutting pot. ispin           1 iatom          11 ilm          14 rms   3.2845239916478423E-014
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.0009353003994581E-014
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.6122033820350639E-015
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.6139786184392468E-014
 cutting pot. ispin           1 iatom          11 ilm          22 rms   2.5581688492991650E-015
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.1520059215542628E-014
 cutting pot. ispin           1 iatom          12 ilm           2 rms   7.0205900392942766E-013
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.1475083225136144E-013
 cutting pot. ispin           1 iatom          12 ilm           6 rms   4.0056639852380655E-014
 cutting pot. ispin           1 iatom          12 ilm          10 rms   8.1763071394376058E-014
 cutting pot. ispin           1 iatom          12 ilm          11 rms   8.9006664337200347E-015
 cutting pot. ispin           1 iatom          12 ilm          12 rms   7.1597574354661488E-014
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.5878264058939032E-015
 cutting pot. ispin           1 iatom          12 ilm          18 rms   6.4737904704422920E-015
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.1601669813865887E-014
 cutting pot. ispin           1 iatom          12 ilm          20 rms   5.6973164946431161E-015
 cutting pot. ispin           1 iatom          13 ilm           3 rms   9.3317554591460516E-013
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.1405318493806918E-013
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.7418221113528405E-013
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.4678846853635178E-013
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.8457188454449082E-014
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.0589243252753615E-013
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.2502699285565397E-015
 cutting pot. ispin           1 iatom          13 ilm          17 rms   3.5878608025691619E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.1686787742404755E-014
 cutting pot. ispin           1 iatom          13 ilm          20 rms   9.4284597840699608E-015
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.3083993670047459E-014
 cutting pot. ispin           1 iatom          13 ilm          23 rms   5.8422260097654785E-014
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.9170669065220014E-014
10.11.2023 12:19:10:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:10:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:10:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:10:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.33877087 p =  -428.61255164

       valence  contribution :  s =    -0.29099818 p =    -0.20833507
                                d =    -1.84851140
                                ns      0.00087658
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.29829059
                                   band energy per atom :   -2.3469680768

     coulomb  contribution :   0   1423.37076683  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00000868
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.37075815

     ex.-cor. contribution :   0   -130.08391696  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146185
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08245510

     eff. pot. contribution     :  -2704.45330862
     total double counting contribution                 :  -1411.16500558

   Total contribution of atom  1 = -3309.46329617
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30716003 p =  -428.54678730

       valence  contribution :  s =    -0.27767466 p =    -0.19175147
                                d =    -1.79169480
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11397907
                                   band energy per atom :   -2.2600317410

     coulomb  contribution :   0   1422.65732278  1     -0.00010449
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65721377

     ex.-cor. contribution :   0   -130.04659522  1     -0.00007414
                               2     -0.00000568  3     -0.00000136
                               4      0.00163484
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04504156

     eff. pot. contribution     :  -2703.91266783
     total double counting contribution                 :  -1411.30049562

   Total contribution of atom  2 = -3309.41447469
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30716368 p =  -428.54679402

       valence  contribution :  s =    -0.27767474 p =    -0.19175151
                                d =    -1.79169841
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11399317
                                   band energy per atom :   -2.2600354658

     coulomb  contribution :   0   1422.65744815  1     -0.00010449
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65733914

     ex.-cor. contribution :   0   -130.04660082  1     -0.00007414
                               2     -0.00000568  3     -0.00000136
                               4      0.00163484
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04504716

     eff. pot. contribution     :  -2703.91277427
     total double counting contribution                 :  -1411.30048229

   Total contribution of atom  3 = -3309.41447546
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30716368 p =  -428.54679402

       valence  contribution :  s =    -0.27767474 p =    -0.19175151
                                d =    -1.79169841
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11399317
                                   band energy per atom :   -2.2600354658

     coulomb  contribution :   0   1422.65744815  1     -0.00010449
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65733914

     ex.-cor. contribution :   0   -130.04660082  1     -0.00007414
                               2     -0.00000568  3     -0.00000136
                               4      0.00163484
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04504716

     eff. pot. contribution     :  -2703.91277427
     total double counting contribution                 :  -1411.30048229

   Total contribution of atom  4 = -3309.41447546
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30716368 p =  -428.54679402

       valence  contribution :  s =    -0.27767474 p =    -0.19175151
                                d =    -1.79169841
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11399317
                                   band energy per atom :   -2.2600354657

     coulomb  contribution :   0   1422.65744815  1     -0.00010449
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65733914

     ex.-cor. contribution :   0   -130.04660082  1     -0.00007414
                               2     -0.00000568  3     -0.00000136
                               4      0.00163484
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04504716

     eff. pot. contribution     :  -2703.91277427
     total double counting contribution                 :  -1411.30048229

   Total contribution of atom  5 = -3309.41447546
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30716003 p =  -428.54678730

       valence  contribution :  s =    -0.27767466 p =    -0.19175147
                                d =    -1.79169480
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11397907
                                   band energy per atom :   -2.2600317410

     coulomb  contribution :   0   1422.65732278  1     -0.00010449
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65721377

     ex.-cor. contribution :   0   -130.04659522  1     -0.00007414
                               2     -0.00000568  3     -0.00000136
                               4      0.00163484
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04504156

     eff. pot. contribution     :  -2703.91266783
     total double counting contribution                 :  -1411.30049562

   Total contribution of atom  6 = -3309.41447469
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30716368 p =  -428.54679402

       valence  contribution :  s =    -0.27767474 p =    -0.19175151
                                d =    -1.79169841
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11399317
                                   band energy per atom :   -2.2600354657

     coulomb  contribution :   0   1422.65744815  1     -0.00010449
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65733914

     ex.-cor. contribution :   0   -130.04660082  1     -0.00007414
                               2     -0.00000568  3     -0.00000136
                               4      0.00163484
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04504716

     eff. pot. contribution     :  -2703.91277427
     total double counting contribution                 :  -1411.30048229

   Total contribution of atom  7 = -3309.41447546
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30716368 p =  -428.54679402

       valence  contribution :  s =    -0.27767474 p =    -0.19175151
                                d =    -1.79169841
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11399317
                                   band energy per atom :   -2.2600354658

     coulomb  contribution :   0   1422.65744815  1     -0.00010449
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65733914

     ex.-cor. contribution :   0   -130.04660082  1     -0.00007414
                               2     -0.00000568  3     -0.00000136
                               4      0.00163484
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04504716

     eff. pot. contribution     :  -2703.91277427
     total double counting contribution                 :  -1411.30048229

   Total contribution of atom  8 = -3309.41447546
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30716003 p =  -428.54678730

       valence  contribution :  s =    -0.27767466 p =    -0.19175147
                                d =    -1.79169480
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11397907
                                   band energy per atom :   -2.2600317410

     coulomb  contribution :   0   1422.65732278  1     -0.00010449
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65721377

     ex.-cor. contribution :   0   -130.04659522  1     -0.00007414
                               2     -0.00000568  3     -0.00000136
                               4      0.00163484
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04504156

     eff. pot. contribution     :  -2703.91266783
     total double counting contribution                 :  -1411.30049562

   Total contribution of atom  9 = -3309.41447469
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30716368 p =  -428.54679402

       valence  contribution :  s =    -0.27767474 p =    -0.19175151
                                d =    -1.79169841
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11399317
                                   band energy per atom :   -2.2600354658

     coulomb  contribution :   0   1422.65744815  1     -0.00010449
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65733914

     ex.-cor. contribution :   0   -130.04660082  1     -0.00007414
                               2     -0.00000568  3     -0.00000136
                               4      0.00163484
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04504716

     eff. pot. contribution     :  -2703.91277427
     total double counting contribution                 :  -1411.30048229

   Total contribution of atom 10 = -3309.41447546
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30716368 p =  -428.54679402

       valence  contribution :  s =    -0.27767474 p =    -0.19175151
                                d =    -1.79169841
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11399317
                                   band energy per atom :   -2.2600354657

     coulomb  contribution :   0   1422.65744815  1     -0.00010449
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65733914

     ex.-cor. contribution :   0   -130.04660082  1     -0.00007414
                               2     -0.00000568  3     -0.00000136
                               4      0.00163484
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04504716

     eff. pot. contribution     :  -2703.91277427
     total double counting contribution                 :  -1411.30048229

   Total contribution of atom 11 = -3309.41447546
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30716368 p =  -428.54679402

       valence  contribution :  s =    -0.27767474 p =    -0.19175151
                                d =    -1.79169841
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11399317
                                   band energy per atom :   -2.2600354657

     coulomb  contribution :   0   1422.65744815  1     -0.00010449
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65733914

     ex.-cor. contribution :   0   -130.04660082  1     -0.00007414
                               2     -0.00000568  3     -0.00000136
                               4      0.00163484
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04504716

     eff. pot. contribution     :  -2703.91277427
     total double counting contribution                 :  -1411.30048229

   Total contribution of atom 12 = -3309.41447546
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30716003 p =  -428.54678730

       valence  contribution :  s =    -0.27767466 p =    -0.19175147
                                d =    -1.79169480
                                ns      0.00108919
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11397907
                                   band energy per atom :   -2.2600317410

     coulomb  contribution :   0   1422.65732278  1     -0.00010449
                               2      0.00000242  3     -0.00000144
                               4     -0.00000549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65721377

     ex.-cor. contribution :   0   -130.04659522  1     -0.00007414
                               2     -0.00000568  3     -0.00000136
                               4      0.00163484
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04504156

     eff. pot. contribution     :  -2703.91266783
     total double counting contribution                 :  -1411.30049562

   Total contribution of atom 13 = -3309.41447469
                                   sum of band energies :  -29.4673787666
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43699862
                                eV  :  -585354.67331587
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:19:10:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           13
10.11.2023 12:19:10:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1061.8792119375780     
 Born           1   1.2396906065576091E-002
 Born           2   1.0018177536816423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2036501692958215     
 Born           1   1.7736592443623859E-002
 Born           2   2.0466139259496062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6058224109594379     
 Born           1   1.6265678656835435E-002
 Born           2   1.8070878927509839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6058218107182047     
 Born           1   1.6265678656720847E-002
 Born           2   1.8070878951206961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2108066147432570     
 Born           1   1.6265678656828611E-002
 Born           2   1.8070878932429091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6058270966453643     
 Born           1   1.7736592443627658E-002
 Born           2   2.0466139271597361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107966401067900     
 Born           1   1.6265678656720454E-002
 Born           2   1.8070878947099732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2108066147442793     
 Born           1   1.6265678656736039E-002
 Born           2   1.8070878918109393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107966429738388     
 Born           1   1.7736592443617631E-002
 Born           2   2.0466139267693447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6058224109646382     
 Born           1   1.6265678656831092E-002
 Born           2   1.8070878947767557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2108066147508607     
 Born           1   1.6265678656731623E-002
 Born           2   1.8070878923472741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6058218107620288     
 Born           1   1.6265678656814480E-002
 Born           2   1.8070878949505689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6058270966513413     
 Born           1   1.7736592443624771E-002
 Born           2   2.0466139271836329E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8828672016575     
 Born           1   1.2396906065576091E-002
 Born           2   1.0018177536816423E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6109034769881188     
 Born           1   1.7736592443623859E-002
 Born           2   2.0466139259496062E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6058224109594379     
 Born           1   1.6265678656835435E-002
 Born           2   1.8070878927509839E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6058218107182047     
 Born           1   1.6265678656720847E-002
 Born           2   1.8070878951206961E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2108066147432570     
 Born           1   1.6265678656828611E-002
 Born           2   1.8070878932429091E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6058270966453643     
 Born           1   1.7736592443627658E-002
 Born           2   2.0466139271597361E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2107966401067900     
 Born           1   1.6265678656720454E-002
 Born           2   1.8070878947099732E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2108066147442793     
 Born           1   1.6265678656736039E-002
 Born           2   1.8070878918109393E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2107966429738388     
 Born           1   1.7736592443617631E-002
 Born           2   2.0466139267693447E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6058224109646382     
 Born           1   1.6265678656831092E-002
 Born           2   1.8070878947767557E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2108066147508607     
 Born           1   1.6265678656731623E-002
 Born           2   1.8070878923472741E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6058218107620288     
 Born           1   1.6265678656814480E-002
 Born           2   1.8070878949505689E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6058270966513413     
 Born           1   1.7736592443624771E-002
 Born           2   2.0466139271836329E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.334991883868000     
 Born           1   1.2269633642838987E-002
 Born           2   9.8960094420948126E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1345020960817624     
 Born           1   1.7562921754815629E-002
 Born           2   2.0232497027905912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996269321728511     
 Born           1   1.6105750530908132E-002
 Born           2   1.7863815688773946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996263345221680     
 Born           1   1.6105750530796974E-002
 Born           2   1.7863815695123918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1984182544955200     
 Born           1   1.6105750530916618E-002
 Born           2   1.7863815692552702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996316076209181     
 Born           1   1.7562921754838531E-002
 Born           2   2.0232497027492153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1984083029344648     
 Born           1   1.6105750530808958E-002
 Born           2   1.7863815703020827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1984182544965298     
 Born           1   1.6105750530835166E-002
 Born           2   1.7863815693059665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1984083057932375     
 Born           1   1.7562921754836702E-002
 Born           2   2.0232497019781975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996269321780301     
 Born           1   1.6105750530911300E-002
 Born           2   1.7863815685268714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1984182545030935     
 Born           1   1.6105750530817486E-002
 Born           2   1.7863815698669818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996263345658410     
 Born           1   1.6105750530897672E-002
 Born           2   1.7863815698089042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996316076268773     
 Born           1   1.7562921754853900E-002
 Born           2   2.0232497019155293E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8500942299877     
 Born           1   1.2269633642838987E-002
 Born           2   9.8960094420948126E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5381535391705228     
 Born           1   1.7562921754815629E-002
 Born           2   2.0232497027905912E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5996269321728511     
 Born           1   1.6105750530908132E-002
 Born           2   1.7863815688773946E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5996263345221680     
 Born           1   1.6105750530796974E-002
 Born           2   1.7863815695123918E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1984182544955200     
 Born           1   1.6105750530916618E-002
 Born           2   1.7863815692552702E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5996316076209181     
 Born           1   1.7562921754838531E-002
 Born           2   2.0232497027492153E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1984083029344648     
 Born           1   1.6105750530808958E-002
 Born           2   1.7863815703020827E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1984182544965298     
 Born           1   1.6105750530835166E-002
 Born           2   1.7863815693059665E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1984083057932375     
 Born           1   1.7562921754836702E-002
 Born           2   2.0232497019781975E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5996269321780301     
 Born           1   1.6105750530911300E-002
 Born           2   1.7863815685268714E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1984182545030935     
 Born           1   1.6105750530817486E-002
 Born           2   1.7863815698669818E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5996263345658410     
 Born           1   1.6105750530897672E-002
 Born           2   1.7863815698089042E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5996316076268773     
 Born           1   1.7562921754853900E-002
 Born           2   2.0232497019155293E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.016185247492288     
 Born           1   1.2008326307795263E-002
 Born           2   9.6559308709155890E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9917048035150162     
 Born           1   1.7203230173385133E-002
 Born           2   1.9763274053969405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872342435134938     
 Born           1   1.5774854365323721E-002
 Born           2   1.7448615938858622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872336511109828     
 Born           1   1.5774854365248548E-002
 Born           2   1.7448615917123591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1736378429778620     
 Born           1   1.5774854365342053E-002
 Born           2   1.7448615927399855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872388984840637     
 Born           1   1.7203230173378367E-002
 Born           2   1.9763274076793342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1736279376376899     
 Born           1   1.5774854365240464E-002
 Born           2   1.7448615906171075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1736378429788630     
 Born           1   1.5774854365245131E-002
 Born           2   1.7448615928441150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1736279404804995     
 Born           1   1.7203230173413679E-002
 Born           2   1.9763274043961643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872342435186462     
 Born           1   1.5774854365349946E-002
 Born           2   1.7448615898549530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1736378429853964     
 Born           1   1.5774854365252496E-002
 Born           2   1.7448615917582662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872336511543792     
 Born           1   1.5774854365342861E-002
 Born           2   1.7448615899757000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872388984899883     
 Born           1   1.7203230173396439E-002
 Born           2   1.9763274050807404E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2603878768052     
 Born           1   1.2008326307795263E-002
 Born           2   9.6559308709155890E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3880441802459433     
 Born           1   1.7203230173385133E-002
 Born           2   1.9763274053969405E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5872342435134938     
 Born           1   1.5774854365323721E-002
 Born           2   1.7448615938858622E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5872336511109828     
 Born           1   1.5774854365248548E-002
 Born           2   1.7448615917123591E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1736378429778620     
 Born           1   1.5774854365342053E-002
 Born           2   1.7448615927399855E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5872388984840637     
 Born           1   1.7203230173378367E-002
 Born           2   1.9763274076793342E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1736279376376899     
 Born           1   1.5774854365240464E-002
 Born           2   1.7448615906171075E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1736378429788630     
 Born           1   1.5774854365245131E-002
 Born           2   1.7448615928441150E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1736279404804995     
 Born           1   1.7203230173413679E-002
 Born           2   1.9763274043961643E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5872342435186462     
 Born           1   1.5774854365349946E-002
 Born           2   1.7448615898549530E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1736378429853964     
 Born           1   1.5774854365252496E-002
 Born           2   1.7448615917582662E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5872336511543792     
 Born           1   1.5774854365342861E-002
 Born           2   1.7448615899757000E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5872388984899883     
 Born           1   1.7203230173396439E-002
 Born           2   1.9763274050807404E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.803204334851046     
 Born           1   1.1916543953545525E-002
 Born           2   9.5739111743507530E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9429221685397504     
 Born           1   1.7076145141432374E-002
 Born           2   1.9602028948486820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5810281459779101     
 Born           1   1.5658014791107022E-002
 Born           2   1.7305985395040123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5810275557579661     
 Born           1   1.5658014791029271E-002
 Born           2   1.7305985396804126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1612278798380986     
 Born           1   1.5658014791129726E-002
 Born           2   1.7305985402250874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5810327904374954     
 Born           1   1.7076145141406682E-002
 Born           2   1.9602028987362427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1612179977102022     
 Born           1   1.5658014791027568E-002
 Born           2   1.7305985378537624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1612278798390951     
 Born           1   1.5658014791025531E-002
 Born           2   1.7305985406473428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1612180005458823     
 Born           1   1.7076145141445995E-002
 Born           2   1.9602028944693623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5810281459830384     
 Born           1   1.5658014791117218E-002
 Born           2   1.7305985407734063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1612278798456064     
 Born           1   1.5658014791049110E-002
 Born           2   1.7305985394770651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5810275558012319     
 Born           1   1.5658014791118377E-002
 Born           2   1.7305985394548210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5810327904434027     
 Born           1   1.7076145141436360E-002
 Born           2   1.9602028951239602E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4360464314911     
 Born           1   1.1916543953545525E-002
 Born           2   9.5739111743507530E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3365101441110738     
 Born           1   1.7076145141432374E-002
 Born           2   1.9602028948486820E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5810281459779101     
 Born           1   1.5658014791107022E-002
 Born           2   1.7305985395040123E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5810275557579661     
 Born           1   1.5658014791029271E-002
 Born           2   1.7305985396804126E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1612278798380986     
 Born           1   1.5658014791129726E-002
 Born           2   1.7305985402250874E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5810327904374954     
 Born           1   1.7076145141406682E-002
 Born           2   1.9602028987362427E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1612179977102022     
 Born           1   1.5658014791027568E-002
 Born           2   1.7305985378537624E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1612278798390951     
 Born           1   1.5658014791025531E-002
 Born           2   1.7305985406473428E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1612180005458823     
 Born           1   1.7076145141445995E-002
 Born           2   1.9602028944693623E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5810281459830384     
 Born           1   1.5658014791117218E-002
 Born           2   1.7305985407734063E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1612278798456064     
 Born           1   1.5658014791049110E-002
 Born           2   1.7305985394770651E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5810275558012319     
 Born           1   1.5658014791118377E-002
 Born           2   1.7305985394548210E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5810327904434027     
 Born           1   1.7076145141436360E-002
 Born           2   1.9602028951239602E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.5810281459812656     
 Born           1   1.1939869417843347E-002
 Born           2   9.6018091603973215E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9563396401821871     
 Born           1   1.7106363529482395E-002
 Born           2   1.9656568738242746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731704838768259     
 Born           1   1.5686018276385712E-002
 Born           2   1.7354231299281754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731698949815689     
 Born           1   1.5686018276284727E-002
 Born           2   1.7354231295156046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1455145838664640     
 Born           1   1.5686018276359067E-002
 Born           2   1.7354231284574853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731751142579058     
 Born           1   1.7106363529472320E-002
 Born           2   1.9656568749092537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1455047312265423     
 Born           1   1.5686018276290063E-002
 Born           2   1.7354231292728707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1455145838674525     
 Born           1   1.5686018276284810E-002
 Born           2   1.7354231272529716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1455047340559217     
 Born           1   1.7106363529469197E-002
 Born           2   1.9656568757145364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731704838819427     
 Born           1   1.5686018276355101E-002
 Born           2   1.7354231308823634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1455145838739531     
 Born           1   1.5686018276279180E-002
 Born           2   1.7354231285797158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731698950247082     
 Born           1   1.5686018276365697E-002
 Born           2   1.7354231300116040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731751142637971     
 Born           1   1.7106363529477558E-002
 Born           2   1.9656568758163057E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6647228568127     
 Born           1   1.1939869417843347E-002
 Born           2   9.6018091603973215E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3493345995756165     
 Born           1   1.7106363529482395E-002
 Born           2   1.9656568738242746E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5731704838768259     
 Born           1   1.5686018276385712E-002
 Born           2   1.7354231299281754E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5731698949815689     
 Born           1   1.5686018276284727E-002
 Born           2   1.7354231295156046E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1455145838664640     
 Born           1   1.5686018276359067E-002
 Born           2   1.7354231284574853E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5731751142579058     
 Born           1   1.7106363529472320E-002
 Born           2   1.9656568749092537E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1455047312265423     
 Born           1   1.5686018276290063E-002
 Born           2   1.7354231292728707E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1455145838674525     
 Born           1   1.5686018276284810E-002
 Born           2   1.7354231272529716E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1455047340559217     
 Born           1   1.7106363529469197E-002
 Born           2   1.9656568757145364E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5731704838819427     
 Born           1   1.5686018276355101E-002
 Born           2   1.7354231308823634E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1455145838739531     
 Born           1   1.5686018276279180E-002
 Born           2   1.7354231285797158E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5731698950247082     
 Born           1   1.5686018276365697E-002
 Born           2   1.7354231300116040E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5731751142637971     
 Born           1   1.7106363529477558E-002
 Born           2   1.9656568758163057E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9492046606278386     
 Born           1   1.1982599819400591E-002
 Born           2   9.6527127605894126E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9808739589077482     
 Born           1   1.7161790341284282E-002
 Born           2   1.9756101038586882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5592014067299540     
 Born           1   1.5737374789635064E-002
 Born           2   1.7442276763712212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5592008201860139     
 Born           1   1.5737374789567458E-002
 Born           2   1.7442276744237593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175800345900830     
 Born           1   1.5737374789652994E-002
 Born           2   1.7442276737064606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5592060120791906     
 Born           1   1.7161790341283841E-002
 Born           2   1.9756101059156061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175702343763252     
 Born           1   1.5737374789549587E-002
 Born           2   1.7442276757557952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175800345910716     
 Born           1   1.5737374789539543E-002
 Born           2   1.7442276759421529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175702371945002     
 Born           1   1.7161790341259107E-002
 Born           2   1.9756101067779825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5592014067350490     
 Born           1   1.5737374789636365E-002
 Born           2   1.7442276759514578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175800345975402     
 Born           1   1.5737374789551003E-002
 Born           2   1.7442276745443551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5592008202289405     
 Born           1   1.5737374789640515E-002
 Born           2   1.7442276742446982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5592060120850535     
 Born           1   1.7161790341264048E-002
 Born           2   1.9756101057785484E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7528088438567     
 Born           1   1.1982599819400591E-002
 Born           2   9.6527127605894126E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3728039603848261     
 Born           1   1.7161790341284282E-002
 Born           2   1.9756101038586882E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5592014067299540     
 Born           1   1.5737374789635064E-002
 Born           2   1.7442276763712212E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5592008201860139     
 Born           1   1.5737374789567458E-002
 Born           2   1.7442276744237593E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1175800345900830     
 Born           1   1.5737374789652994E-002
 Born           2   1.7442276737064606E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5592060120791906     
 Born           1   1.7161790341283841E-002
 Born           2   1.9756101059156061E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1175702343763252     
 Born           1   1.5737374789549587E-002
 Born           2   1.7442276757557952E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1175800345910716     
 Born           1   1.5737374789539543E-002
 Born           2   1.7442276759421529E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1175702371945002     
 Born           1   1.7161790341259107E-002
 Born           2   1.9756101067779825E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5592014067350490     
 Born           1   1.5737374789636365E-002
 Born           2   1.7442276759514578E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1175800345975402     
 Born           1   1.5737374789551003E-002
 Born           2   1.7442276745443551E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5592008202289405     
 Born           1   1.5737374789640515E-002
 Born           2   1.7442276742446982E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5592060120850535     
 Born           1   1.7161790341264048E-002
 Born           2   1.9756101057785484E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7910314140028989     
 Born           1   1.2046068723897992E-002
 Born           2   9.7278698894725495E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0172152671002657     
 Born           1   1.7244271043320152E-002
 Born           2   1.9903093976138156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393990997895108     
 Born           1   1.5813781360632544E-002
 Born           2   1.7572303647476816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393985165704183     
 Born           1   1.5813781360569289E-002
 Born           2   1.7572303655123538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779805294570703     
 Born           1   1.5813781360636395E-002
 Born           2   1.7572303649313664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5394036696460938     
 Born           1   1.7244271043353666E-002
 Born           2   1.9903093971103528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779708035693067     
 Born           1   1.5813781360533342E-002
 Born           2   1.7572303682906747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779805294580527     
 Born           1   1.5813781360577102E-002
 Born           2   1.7572303651655680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779708063716003     
 Born           1   1.7244271043331736E-002
 Born           2   1.9903093982863686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393990997945695     
 Born           1   1.5813781360649540E-002
 Born           2   1.7572303647949267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779805294644813     
 Born           1   1.5813781360538928E-002
 Born           2   1.7572303683025115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393985166130371     
 Born           1   1.5813781360643476E-002
 Born           2   1.7572303659506378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5394036696519127     
 Born           1   1.7244271043332472E-002
 Born           2   1.9903093982159148E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8236701334042     
 Born           1   1.2046068723897992E-002
 Born           2   9.7278698894725495E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4076101729241115     
 Born           1   1.7244271043320152E-002
 Born           2   1.9903093976138156E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5393990997895108     
 Born           1   1.5813781360632544E-002
 Born           2   1.7572303647476816E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5393985165704183     
 Born           1   1.5813781360569289E-002
 Born           2   1.7572303655123538E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0779805294570703     
 Born           1   1.5813781360636395E-002
 Born           2   1.7572303649313664E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5394036696460938     
 Born           1   1.7244271043353666E-002
 Born           2   1.9903093971103528E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0779708035693067     
 Born           1   1.5813781360533342E-002
 Born           2   1.7572303682906747E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0779805294580527     
 Born           1   1.5813781360577102E-002
 Born           2   1.7572303651655680E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0779708063716003     
 Born           1   1.7244271043331736E-002
 Born           2   1.9903093982863686E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5393990997945695     
 Born           1   1.5813781360649540E-002
 Born           2   1.7572303647949267E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0779805294644813     
 Born           1   1.5813781360538928E-002
 Born           2   1.7572303683025115E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5393985166130371     
 Born           1   1.5813781360643476E-002
 Born           2   1.7572303659506378E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5394036696519127     
 Born           1   1.7244271043332472E-002
 Born           2   1.9903093982159148E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5159454665730383     
 Born           1   1.2132215287756624E-002
 Born           2   9.8291012029896838E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0663685080700258     
 Born           1   1.7356486597254472E-002
 Born           2   2.0101146526728355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141570027936555     
 Born           1   1.5917703503160865E-002
 Born           2   1.7747493708161943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141564237979566     
 Born           1   1.5917703503086866E-002
 Born           2   1.7747493698219057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0275028444972083     
 Born           1   1.5917703503177495E-002
 Born           2   1.7747493680184912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141615273936506     
 Born           1   1.7356486597262563E-002
 Born           2   2.0101146515445344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274932133661858     
 Born           1   1.5917703503071992E-002
 Born           2   1.7747493690132593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0275028444981764     
 Born           1   1.5917703503067735E-002
 Born           2   1.7747493717467945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274932161482235     
 Born           1   1.7356486597256710E-002
 Born           2   2.0101146534825248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141570027986648     
 Born           1   1.5917703503174199E-002
 Born           2   1.7747493709494698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0275028445045491     
 Born           1   1.5917703503079562E-002
 Born           2   1.7747493683887900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141564238401859     
 Born           1   1.5917703503161212E-002
 Born           2   1.7747493704423644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141615273994180     
 Born           1   1.7356486597242329E-002
 Born           2   2.0101146528673766E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0522023733697     
 Born           1   1.2132215287756624E-002
 Born           2   9.8291012029896838E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4547581373640925     
 Born           1   1.7356486597254472E-002
 Born           2   2.0101146526728355E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5141570027936555     
 Born           1   1.5917703503160865E-002
 Born           2   1.7747493708161943E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5141564237979566     
 Born           1   1.5917703503086866E-002
 Born           2   1.7747493698219057E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0275028444972083     
 Born           1   1.5917703503177495E-002
 Born           2   1.7747493680184912E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5141615273936506     
 Born           1   1.7356486597262563E-002
 Born           2   2.0101146515445344E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0274932133661858     
 Born           1   1.5917703503071992E-002
 Born           2   1.7747493690132593E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0275028444981764     
 Born           1   1.5917703503067735E-002
 Born           2   1.7747493717467945E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0274932161482235     
 Born           1   1.7356486597256710E-002
 Born           2   2.0101146534825248E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5141570027986648     
 Born           1   1.5917703503174199E-002
 Born           2   1.7747493709494698E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0275028445045491     
 Born           1   1.5917703503079562E-002
 Born           2   1.7747493683887900E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5141564238401859     
 Born           1   1.5917703503161212E-002
 Born           2   1.7747493704423644E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5141615273994180     
 Born           1   1.7356486597242329E-002
 Born           2   2.0101146528673766E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.009880771744236     
 Born           1   1.2243617825183189E-002
 Born           2   9.9588440023119432E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1296695193686235     
 Born           1   1.7501995294059380E-002
 Born           2   2.0355072494050670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839674733067620     
 Born           1   1.6052414091323176E-002
 Born           2   1.7972102509197132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839668993393356     
 Born           1   1.6052414091224237E-002
 Born           2   1.7972102511037368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9671315652069792     
 Born           1   1.6052414091317885E-002
 Born           2   1.7972102522174774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839719437588266     
 Born           1   1.7501995294084503E-002
 Born           2   2.0355072455960893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9671220474242448     
 Born           1   1.6052414091215463E-002
 Born           2   1.7972102536832269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9671315652079358     
 Born           1   1.6052414091256014E-002
 Born           2   1.7972102497523036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9671220501820486     
 Born           1   1.7501995294065060E-002
 Born           2   2.0355072458305863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839674733117185     
 Born           1   1.6052414091331599E-002
 Born           2   1.7972102526964457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9671315652142498     
 Born           1   1.6052414091228710E-002
 Born           2   1.7972102518464912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839668993810964     
 Born           1   1.6052414091322489E-002
 Born           2   1.7972102516749447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839719437645291     
 Born           1   1.7501995294055283E-002
 Born           2   2.0355072479723569E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6589099495698     
 Born           1   1.2243617825183189E-002
 Born           2   9.9588440023119432E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5155779071354001     
 Born           1   1.7501995294059380E-002
 Born           2   2.0355072494050670E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4839674733067620     
 Born           1   1.6052414091323176E-002
 Born           2   1.7972102509197132E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4839668993393356     
 Born           1   1.6052414091224237E-002
 Born           2   1.7972102511037368E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9671315652069792     
 Born           1   1.6052414091317885E-002
 Born           2   1.7972102522174774E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4839719437588266     
 Born           1   1.7501995294084503E-002
 Born           2   2.0355072455960893E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9671220474242448     
 Born           1   1.6052414091215463E-002
 Born           2   1.7972102536832269E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9671315652079358     
 Born           1   1.6052414091256014E-002
 Born           2   1.7972102497523036E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9671220501820486     
 Born           1   1.7501995294065060E-002
 Born           2   2.0355072458305863E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4839674733117185     
 Born           1   1.6052414091331599E-002
 Born           2   1.7972102526964457E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9671315652142498     
 Born           1   1.6052414091228710E-002
 Born           2   1.7972102518464912E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4839668993810964     
 Born           1   1.6052414091322489E-002
 Born           2   1.7972102516749447E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4839719437645291     
 Born           1   1.7501995294055283E-002
 Born           2   2.0355072479723569E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.221278013255150     
 Born           1   1.2383526329908219E-002
 Born           2   1.0120197038770159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2087914033733433     
 Born           1   1.7685272557997445E-002
 Born           2   2.0670985550344548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4494029335695626     
 Born           1   1.6222030423467287E-002
 Born           2   1.8251535202247594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4494023653271335     
 Born           1   1.6222030423367177E-002
 Born           2   1.8251535202020128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8980113852409630     
 Born           1   1.6222030423464824E-002
 Born           2   1.8251535184911089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4494073419978788     
 Born           1   1.7685272558004533E-002
 Born           2   2.0670985535688720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8980019972583708     
 Born           1   1.6222030423382897E-002
 Born           2   1.8251535211029957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8980113852418992     
 Born           1   1.6222030423413570E-002
 Born           2   1.8251535189648131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8980019999884110     
 Born           1   1.7685272557973426E-002
 Born           2   2.0670985540599098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4494029335744600     
 Born           1   1.6222030423502769E-002
 Born           2   1.8251535178366350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8980113852481395     
 Born           1   1.6222030423392444E-002
 Born           2   1.8251535175161320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4494023653683628     
 Born           1   1.6222030423480718E-002
 Born           2   1.8251535201258693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4494073420035125     
 Born           1   1.7685272558005685E-002
 Born           2   2.0670985527164953E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9034174045275     
 Born           1   1.2383526329908219E-002
 Born           2   1.0120197038770159E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5917253568167613     
 Born           1   1.7685272557997445E-002
 Born           2   2.0670985550344548E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4494029335695626     
 Born           1   1.6222030423467287E-002
 Born           2   1.8251535202247594E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4494023653271335     
 Born           1   1.6222030423367177E-002
 Born           2   1.8251535202020128E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8980113852409630     
 Born           1   1.6222030423464824E-002
 Born           2   1.8251535184911089E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4494073419978788     
 Born           1   1.7685272558004533E-002
 Born           2   2.0670985535688720E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8980019972583708     
 Born           1   1.6222030423382897E-002
 Born           2   1.8251535211029957E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8980113852418992     
 Born           1   1.6222030423413570E-002
 Born           2   1.8251535189648131E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8980019999884110     
 Born           1   1.7685272557973426E-002
 Born           2   2.0670985540599098E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4494029335744600     
 Born           1   1.6222030423502769E-002
 Born           2   1.8251535178366350E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8980113852481395     
 Born           1   1.6222030423392444E-002
 Born           2   1.8251535175161320E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4494023653683628     
 Born           1   1.6222030423480718E-002
 Born           2   1.8251535201258693E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4494073420035125     
 Born           1   1.7685272558005685E-002
 Born           2   2.0670985527164953E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.124725889839649     
 Born           1   1.2555895697291070E-002
 Born           2   1.0316970008543258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3057309028089268     
 Born           1   1.7911750755999364E-002
 Born           2   2.1056393168835426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110915015293330     
 Born           1   1.6431551411847892E-002
 Born           2   1.8592429168072768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110909395918960     
 Born           1   1.6431551411777736E-002
 Born           2   1.8592429142672760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213983751757077     
 Born           1   1.6431551411833212E-002
 Born           2   1.8592429180234755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110958411743910     
 Born           1   1.7911750755976695E-002
 Born           2   2.1056393177096156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213891310952848     
 Born           1   1.6431551411769243E-002
 Born           2   1.8592429138985548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213983751766305     
 Born           1   1.6431551411760129E-002
 Born           2   1.8592429175217728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213891337945398     
 Born           1   1.7911750755973448E-002
 Born           2   2.1056393169011369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110915015341590     
 Born           1   1.6431551411871682E-002
 Born           2   1.8592429166219731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213983751827945     
 Born           1   1.6431551411785910E-002
 Born           2   1.8592429138144244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110909396325373     
 Born           1   1.6431551411872320E-002
 Born           2   1.8592429159212112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110958411799435     
 Born           1   1.7911750756013360E-002
 Born           2   2.1056393157711932E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0767178262777     
 Born           1   1.2555895697291070E-002
 Born           2   1.0316970008543258E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6851600166178153     
 Born           1   1.7911750755999364E-002
 Born           2   2.1056393168835426E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4110915015293330     
 Born           1   1.6431551411847892E-002
 Born           2   1.8592429168072768E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4110909395918960     
 Born           1   1.6431551411777736E-002
 Born           2   1.8592429142672760E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8213983751757077     
 Born           1   1.6431551411833212E-002
 Born           2   1.8592429180234755E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4110958411743910     
 Born           1   1.7911750755976695E-002
 Born           2   2.1056393177096156E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8213891310952848     
 Born           1   1.6431551411769243E-002
 Born           2   1.8592429138985548E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8213983751766305     
 Born           1   1.6431551411760129E-002
 Born           2   1.8592429175217728E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8213891337945398     
 Born           1   1.7911750755973448E-002
 Born           2   2.1056393169011369E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4110915015341590     
 Born           1   1.6431551411871682E-002
 Born           2   1.8592429166219731E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8213983751827945     
 Born           1   1.6431551411785910E-002
 Born           2   1.8592429138144244E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4110909396325373     
 Born           1   1.6431551411872320E-002
 Born           2   1.8592429159212112E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4110958411799435     
 Born           1   1.7911750756013360E-002
 Born           2   2.1056393157711932E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.718146963116343     
 Born           1   1.2765411539544282E-002
 Born           2   1.0553730968305289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4227482977912542     
 Born           1   1.8187848142456546E-002
 Born           2   2.1520285581409548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696850357654755     
 Born           1   1.6686884916886989E-002
 Born           2   1.9002733155337203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696844805965660     
 Born           1   1.6686884916782233E-002
 Born           2   1.9002733166884868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385960815583585     
 Born           1   1.6686884916872282E-002
 Born           2   1.9002733172415407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696893010301894     
 Born           1   1.8187848142466261E-002
 Born           2   2.1520285582989139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385869930402986     
 Born           1   1.6686884916752177E-002
 Born           2   1.9002733196475588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385960815592645     
 Born           1   1.6686884916786850E-002
 Born           2   1.9002733178079018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385869957062630     
 Born           1   1.8187848142459526E-002
 Born           2   2.1520285589566038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696850357702286     
 Born           1   1.6686884916881688E-002
 Born           2   1.9002733174840740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385960815653387     
 Born           1   1.6686884916781899E-002
 Born           2   1.9002733163906019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696844806365651     
 Born           1   1.6686884916884890E-002
 Born           2   1.9002733173404053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696893010356566     
 Born           1   1.8187848142449340E-002
 Born           2   2.1520285584456363E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4919789590235     
 Born           1   1.2765411539544282E-002
 Born           2   1.0553730968305289E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7980722460716443     
 Born           1   1.8187848142456546E-002
 Born           2   2.1520285581409548E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3696850357654755     
 Born           1   1.6686884916886989E-002
 Born           2   1.9002733155337203E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3696844805965660     
 Born           1   1.6686884916782233E-002
 Born           2   1.9002733166884868E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7385960815583585     
 Born           1   1.6686884916872282E-002
 Born           2   1.9002733172415407E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3696893010301894     
 Born           1   1.8187848142466261E-002
 Born           2   2.1520285582989139E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7385869930402986     
 Born           1   1.6686884916752177E-002
 Born           2   1.9002733196475588E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7385960815592645     
 Born           1   1.6686884916786850E-002
 Born           2   1.9002733178079018E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7385869957062630     
 Born           1   1.8187848142459526E-002
 Born           2   2.1520285589566038E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3696850357702286     
 Born           1   1.6686884916881688E-002
 Born           2   1.9002733174840740E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7385960815653387     
 Born           1   1.6686884916781899E-002
 Born           2   1.9002733163906019E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3696844806365651     
 Born           1   1.6686884916884890E-002
 Born           2   1.9002733173404053E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3696893010356566     
 Born           1   1.8187848142449340E-002
 Born           2   2.1520285584456363E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.026506213668725     
 Born           1   1.3017492392599805E-002
 Born           2   1.0835836739238107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5622102740116572     
 Born           1   1.8520965387055915E-002
 Born           2   2.2073192221520744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3258160890942308     
 Born           1   1.6994845417850488E-002
 Born           2   1.9491757361192654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3258155410542258     
 Born           1   1.6994845417762593E-002
 Born           2   1.9491757361988283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508694471068761     
 Born           1   1.6994845417866462E-002
 Born           2   1.9491757348319698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3258202755168336     
 Born           1   1.8520965387048290E-002
 Born           2   2.2073192207786779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508605234370908     
 Born           1   1.6994845417779566E-002
 Born           2   1.9491757328072504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508694471077732     
 Born           1   1.6994845417764966E-002
 Born           2   1.9491757351134365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508605260677713     
 Born           1   1.8520965387058171E-002
 Born           2   2.2073192204155153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3258160890989030     
 Born           1   1.6994845417877193E-002
 Born           2   1.9491757351840272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508694471137551     
 Born           1   1.6994845417747189E-002
 Born           2   1.9491757364267008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3258155410935570     
 Born           1   1.6994845417866004E-002
 Born           2   1.9491757352466209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3258202755222084     
 Born           1   1.8520965387032781E-002
 Born           2   2.2073192216076701E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4734860023225     
 Born           1   1.3017492392599805E-002
 Born           2   1.0835836739238107E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9327072893166788     
 Born           1   1.8520965387055915E-002
 Born           2   2.2073192221520744E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3258160890942308     
 Born           1   1.6994845417850488E-002
 Born           2   1.9491757361192654E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3258155410542258     
 Born           1   1.6994845417762593E-002
 Born           2   1.9491757361988283E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6508694471068761     
 Born           1   1.6994845417866462E-002
 Born           2   1.9491757348319698E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3258202755168336     
 Born           1   1.8520965387048290E-002
 Born           2   2.2073192207786779E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6508605234370908     
 Born           1   1.6994845417779566E-002
 Born           2   1.9491757328072504E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6508694471077732     
 Born           1   1.6994845417764966E-002
 Born           2   1.9491757351134365E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6508605260677713     
 Born           1   1.8520965387058171E-002
 Born           2   2.2073192204155153E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3258160890989030     
 Born           1   1.6994845417877193E-002
 Born           2   1.9491757351840272E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6508694471137551     
 Born           1   1.6994845417747189E-002
 Born           2   1.9491757364267008E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3258155410935570     
 Born           1   1.6994845417866004E-002
 Born           2   1.9491757352466209E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3258202755222084     
 Born           1   1.8520965387032781E-002
 Born           2   2.2073192216076701E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.108452958677002     
 Born           1   1.3318238751663772E-002
 Born           2   1.1169419942858530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7262436590562604     
 Born           1   1.8919410587030117E-002
 Born           2   2.2727153780709308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800380463764194     
 Born           1   1.7363086067323549E-002
 Born           2   2.0070148869836918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800375057560109     
 Born           1   1.7363086067223702E-002
 Born           2   2.0070148861117148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5593251052026398     
 Born           1   1.7363086067322290E-002
 Born           2   2.0070148856856426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800421505026041     
 Born           1   1.8919410587038582E-002
 Born           2   2.2727153739074895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5593163535820365     
 Born           1   1.7363086067218775E-002
 Born           2   2.0070148887217682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5593251052035102     
 Born           1   1.7363086067209058E-002
 Born           2   2.0070148886538053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5593163561758177     
 Born           1   1.8919410587017439E-002
 Born           2   2.2727153774379218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800380463810086     
 Born           1   1.7363086067326717E-002
 Born           2   2.0070148865697648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5593251052094033     
 Born           1   1.7363086067228837E-002
 Born           2   2.0070148861573143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800375057946463     
 Born           1   1.7363086067327154E-002
 Born           2   2.0070148899021570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800421505078865     
 Born           1   1.8919410587049205E-002
 Born           2   2.2727153738508162E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.34282473845633     
 Born           1   1.3318238751663772E-002
 Born           2   1.1169419942858530E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0909917021026985     
 Born           1   1.8919410587030117E-002
 Born           2   2.2727153780709308E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2800380463764194     
 Born           1   1.7363086067323549E-002
 Born           2   2.0070148869836918E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2800375057560109     
 Born           1   1.7363086067223702E-002
 Born           2   2.0070148861117148E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5593251052026398     
 Born           1   1.7363086067322290E-002
 Born           2   2.0070148856856426E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2800421505026041     
 Born           1   1.8919410587038582E-002
 Born           2   2.2727153739074895E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5593163535820365     
 Born           1   1.7363086067218775E-002
 Born           2   2.0070148887217682E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5593251052035102     
 Born           1   1.7363086067209058E-002
 Born           2   2.0070148886538053E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5593163561758177     
 Born           1   1.8919410587017439E-002
 Born           2   2.2727153774379218E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2800380463810086     
 Born           1   1.7363086067326717E-002
 Born           2   2.0070148865697648E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5593251052094033     
 Born           1   1.7363086067228837E-002
 Born           2   2.0070148861573143E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2800375057946463     
 Born           1   1.7363086067327154E-002
 Born           2   2.0070148899021570E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2800421505078865     
 Born           1   1.8919410587049205E-002
 Born           2   2.2727153738508162E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.063965083710350     
 Born           1   1.3674277110989098E-002
 Born           2   1.1561283384010588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9160423131856454     
 Born           1   1.9392184607543404E-002
 Born           2   2.3495517975507939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327403105642176     
 Born           1   1.7799902430308646E-002
 Born           2   2.0749711760388113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327397776482623     
 Born           1   1.7799902430199809E-002
 Born           2   2.0749711776692342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4647417797262312     
 Born           1   1.7799902430322544E-002
 Born           2   2.0749711759136788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327443296772431     
 Born           1   1.9392184607533548E-002
 Born           2   2.3495517988700734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4647332058745421     
 Born           1   1.7799902430233792E-002
 Born           2   2.0749711765650095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4647417797270821     
 Born           1   1.7799902430224529E-002
 Born           2   2.0749711759116696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4647332084300801     
 Born           1   1.9392184607537773E-002
 Born           2   2.3495517968312519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327403105687247     
 Born           1   1.7799902430322489E-002
 Born           2   2.0749711757021723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4647417797328695     
 Born           1   1.7799902430222031E-002
 Born           2   2.0749711768520049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327397776861755     
 Born           1   1.7799902430327388E-002
 Born           2   2.0749711779692912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327443296824239     
 Born           1   1.9392184607564436E-002
 Born           2   2.3495517970824470E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.40068989674444     
 Born           1   1.3674277110989098E-002
 Born           2   1.1561283384010588E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2738023115301171     
 Born           1   1.9392184607543404E-002
 Born           2   2.3495517975507939E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2327403105642176     
 Born           1   1.7799902430308646E-002
 Born           2   2.0749711760388113E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2327397776482623     
 Born           1   1.7799902430199809E-002
 Born           2   2.0749711776692342E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4647417797262312     
 Born           1   1.7799902430322544E-002
 Born           2   2.0749711759136788E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2327443296772431     
 Born           1   1.9392184607533548E-002
 Born           2   2.3495517988700734E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4647332058745421     
 Born           1   1.7799902430233792E-002
 Born           2   2.0749711765650095E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4647417797270821     
 Born           1   1.7799902430224529E-002
 Born           2   2.0749711759116696E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4647332084300801     
 Born           1   1.9392184607537773E-002
 Born           2   2.3495517968312519E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2327403105687247     
 Born           1   1.7799902430322489E-002
 Born           2   2.0749711757021723E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4647417797328695     
 Born           1   1.7799902430222031E-002
 Born           2   2.0749711768520049E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2327397776861755     
 Born           1   1.7799902430327388E-002
 Born           2   2.0749711779692912E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2327443296824239     
 Born           1   1.9392184607564436E-002
 Born           2   2.3495517970824470E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.037688411726521     
 Born           1   1.4092411518183431E-002
 Born           2   1.2018619483130962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1305872949456202     
 Born           1   1.9948512304682725E-002
 Born           2   2.4392401296645937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259354905288844     
 Born           1   1.8313802590089107E-002
 Born           2   2.1542931679234072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1840296736615521     
 Born           1   1.8313802589958506E-002
 Born           2   2.1542931689185191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584368491336415     
 Born           1   1.8313802590072197E-002
 Born           2   2.1542931699387144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2325014188188250     
 Born           1   1.9948512304671179E-002
 Born           2   2.4392401320482983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3673257255983620     
 Born           1   1.8313802589961830E-002
 Born           2   2.1542931694747667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584368491345021     
 Born           1   1.8313802589970309E-002
 Born           2   2.1542931701964005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3673257281142321     
 Born           1   1.9948512304686868E-002
 Born           2   2.4392401294199269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259354905348689     
 Born           1   1.8313802590082140E-002
 Born           2   2.1542931687164313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584368491435784     
 Born           1   1.8313802589959814E-002
 Born           2   2.1542931696642449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1840296736987201     
 Born           1   1.8313802590087701E-002
 Born           2   2.1542931697975994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2325014188245325     
 Born           1   1.9948512304705637E-002
 Born           2   2.4392401284343909E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.90179892364267     
 Born           1   1.4092411518183431E-002
 Born           2   1.2018619483130962E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4796387964367446     
 Born           1   1.9948512304682725E-002
 Born           2   2.4392401296645937E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2259354905288844     
 Born           1   1.8313802590089107E-002
 Born           2   2.1542931679234072E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1840296736615521     
 Born           1   1.8313802589958506E-002
 Born           2   2.1542931689185191E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4584368491336415     
 Born           1   1.8313802590072197E-002
 Born           2   2.1542931699387144E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2325014188188250     
 Born           1   1.9948512304671179E-002
 Born           2   2.4392401320482983E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3673257255983620     
 Born           1   1.8313802589961830E-002
 Born           2   2.1542931694747667E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4584368491345021     
 Born           1   1.8313802589970309E-002
 Born           2   2.1542931701964005E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3673257281142321     
 Born           1   1.9948512304686868E-002
 Born           2   2.4392401294199269E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2259354905348689     
 Born           1   1.8313802590082140E-002
 Born           2   2.1542931687164313E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4584368491435784     
 Born           1   1.8313802589959814E-002
 Born           2   2.1542931696642449E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1840296736987201     
 Born           1   1.8313802590087701E-002
 Born           2   2.1542931697975994E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2325014188245325     
 Born           1   1.9948512304705637E-002
 Born           2   2.4392401284343909E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.205094422611907     
 Born           1   1.4578941658114656E-002
 Born           2   1.2548418257160212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3645070431745436     
 Born           1   2.0596936139780506E-002
 Born           2   2.5431559503058787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2470690668902922     
 Born           1   1.8912674693898665E-002
 Born           2   2.2461978324176364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827549017885213     
 Born           1   1.8912674693776717E-002
 Born           2   2.2461978315027876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008851850954459     
 Born           1   1.8912674693917379E-002
 Born           2   2.2461978321005401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2538161895492066     
 Born           1   2.0596936139783632E-002
 Born           2   2.5431559521329657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2664437231919345     
 Born           1   1.8912674693798044E-002
 Born           2   2.2461978321146951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008851850963003     
 Born           1   1.8912674693793565E-002
 Born           2   2.2461978310010504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2664437256661536     
 Born           1   2.0596936139790061E-002
 Born           2   2.5431559505909388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2470690668963860     
 Born           1   1.8912674693919152E-002
 Born           2   2.2461978314876932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008851851056102     
 Born           1   1.8912674693804622E-002
 Born           2   2.2461978316737863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827549018320567     
 Born           1   1.8912674693930636E-002
 Born           2   2.2461978321688547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2538161895550082     
 Born           1   2.0596936139783587E-002
 Born           2   2.5431559511639251E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.01951436608715     
 Born           1   1.4578941658114656E-002
 Born           2   1.2548418257160212E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7024381870616940     
 Born           1   2.0596936139780506E-002
 Born           2   2.5431559503058787E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2470690668902922     
 Born           1   1.8912674693898665E-002
 Born           2   2.2461978324176364E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1827549017885213     
 Born           1   1.8912674693776717E-002
 Born           2   2.2461978315027876E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5008851850954459     
 Born           1   1.8912674693917379E-002
 Born           2   2.2461978321005401E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2538161895492066     
 Born           1   2.0596936139783632E-002
 Born           2   2.5431559521329657E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2664437231919345     
 Born           1   1.8912674693798044E-002
 Born           2   2.2461978321146951E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5008851850963003     
 Born           1   1.8912674693793565E-002
 Born           2   2.2461978310010504E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2664437256661536     
 Born           1   2.0596936139790061E-002
 Born           2   2.5431559505909388E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2470690668963860     
 Born           1   1.8912674693919152E-002
 Born           2   2.2461978314876932E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5008851851056102     
 Born           1   1.8912674693804622E-002
 Born           2   2.2461978316737863E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1827549018320567     
 Born           1   1.8912674693930636E-002
 Born           2   2.2461978321688547E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2538161895550082     
 Born           1   2.0596936139783587E-002
 Born           2   2.5431559511639251E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.721370496665173     
 Born           1   1.5138435583691885E-002
 Born           2   1.3156354896178342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6050415761679204     
 Born           1   2.1343697629542618E-002
 Born           2   2.6624272974429422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2730187394861847     
 Born           1   1.9602299055986473E-002
 Born           2   2.3516837159855018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2088939244426165     
 Born           1   1.9602299055850689E-002
 Born           2   2.3516837164524586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529931444536178     
 Born           1   1.9602299055997793E-002
 Born           2   2.3516837154797524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2799744904721635     
 Born           1   2.1343697629550878E-002
 Born           2   2.6624272980819726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1602791928141896     
 Born           1   1.9602299055877868E-002
 Born           2   2.3516837151882504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529931444544482     
 Born           1   1.9602299055849530E-002
 Born           2   2.3516837163010785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1602791952435743     
 Born           1   2.1343697629548054E-002
 Born           2   2.6624272987006916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2730187394923940     
 Born           1   1.9602299056001030E-002
 Born           2   2.3516837138545435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529931444640361     
 Born           1   1.9602299055885272E-002
 Born           2   2.3516837152765742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2088939244870769     
 Born           1   1.9602299055993103E-002
 Born           2   2.3516837164398178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2799744904780779     
 Born           1   2.1343697629567105E-002
 Born           2   2.6624272958837937E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.79610198985108     
 Born           1   1.5138435583691885E-002
 Born           2   1.3156354896178342E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9285325620399192     
 Born           1   2.1343697629542618E-002
 Born           2   2.6624272974429422E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2730187394861847     
 Born           1   1.9602299055986473E-002
 Born           2   2.3516837159855018E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2088939244426165     
 Born           1   1.9602299055850689E-002
 Born           2   2.3516837164524586E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5529931444536178     
 Born           1   1.9602299055997793E-002
 Born           2   2.3516837154797524E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2799744904721635     
 Born           1   2.1343697629550878E-002
 Born           2   2.6624272980819726E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1602791928141896     
 Born           1   1.9602299055877868E-002
 Born           2   2.3516837151882504E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5529931444544482     
 Born           1   1.9602299055849530E-002
 Born           2   2.3516837163010785E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1602791952435743     
 Born           1   2.1343697629548054E-002
 Born           2   2.6624272987006916E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2730187394923940     
 Born           1   1.9602299056001030E-002
 Born           2   2.3516837138545435E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5529931444640361     
 Born           1   1.9602299055885272E-002
 Born           2   2.3516837152765742E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2088939244870769     
 Born           1   1.9602299055993103E-002
 Born           2   2.3516837164398178E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2799744904780779     
 Born           1   2.1343697629567105E-002
 Born           2   2.6624272958837937E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.622865349983407     
 Born           1   1.5771675662310490E-002
 Born           2   1.3844871941024832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8290459501972478     
 Born           1   2.2190042995522991E-002
 Born           2   2.7975706952099653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033744794673461     
 Born           1   2.0383869623635024E-002
 Born           2   2.4712093601115075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2393727295533985     
 Born           1   2.0383869623491646E-002
 Born           2   2.4712093631156176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139403238184711     
 Born           1   2.0383869623632579E-002
 Born           2   2.4712093628313005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105659478771039     
 Born           1   2.2190042995518723E-002
 Born           2   2.7975706953832811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1981653290837695     
 Born           1   2.0383869623535542E-002
 Born           2   2.4712093604515635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139403238192891     
 Born           1   2.0383869623508244E-002
 Born           2   2.4712093606726933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1981653136238615     
 Born           1   2.2190042995503041E-002
 Born           2   2.7975706970037710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033744794736810     
 Born           1   2.0383869623640711E-002
 Born           2   2.4712093628229688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139403238291754     
 Born           1   2.0383869623521816E-002
 Born           2   2.4712093626056780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2393727295988963     
 Born           1   2.0383869623643552E-002
 Born           2   2.4712093620149556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105659478831515     
 Born           1   2.2190042995512242E-002
 Born           2   2.7975706954270260E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.07452908469452     
 Born           1   1.5771675662310490E-002
 Born           2   1.3844871941024832E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1337652982803501     
 Born           1   2.2190042995522991E-002
 Born           2   2.7975706952099653E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3033744794673461     
 Born           1   2.0383869623635024E-002
 Born           2   2.4712093601115075E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2393727295533985     
 Born           1   2.0383869623491646E-002
 Born           2   2.4712093631156176E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6139403238184711     
 Born           1   2.0383869623632579E-002
 Born           2   2.4712093628313005E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3105659478771039     
 Born           1   2.2190042995518723E-002
 Born           2   2.7975706953832811E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1981653290837695     
 Born           1   2.0383869623535542E-002
 Born           2   2.4712093604515635E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6139403238192891     
 Born           1   2.0383869623508244E-002
 Born           2   2.4712093606726933E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1981653136238615     
 Born           1   2.2190042995503041E-002
 Born           2   2.7975706970037710E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3033744794736810     
 Born           1   2.0383869623640711E-002
 Born           2   2.4712093628229688E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6139403238291754     
 Born           1   2.0383869623521816E-002
 Born           2   2.4712093626056780E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2393727295988963     
 Born           1   2.0383869623643552E-002
 Born           2   2.4712093620149556E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3105659478831515     
 Born           1   2.2190042995512242E-002
 Born           2   2.7975706954270260E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.850302382630321     
 Born           1   1.6472495335079315E-002
 Born           2   1.4610145366853968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3064391047112043     
 Born           1   2.3128087236655111E-002
 Born           2   2.9479157682702318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3368818582959690     
 Born           1   2.1250186997987423E-002
 Born           2   2.6041848602182424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2729701508093192     
 Born           1   2.1250186997829719E-002
 Born           2   2.6041848591404973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6812145265783833     
 Born           1   2.1250186997974926E-002
 Born           2   2.6041848591793494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3443327946753754     
 Born           1   2.3128087236687935E-002
 Born           2   2.9479157642403654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2636909652286104     
 Born           1   2.1250186997849897E-002
 Born           2   2.6041848590396486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6812145265791827     
 Born           1   2.1250186997821892E-002
 Born           2   2.6041848604404727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2636909566295635     
 Born           1   2.3128087236649306E-002
 Born           2   2.9479157687856777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3368818583024518     
 Born           1   2.1250186997969871E-002
 Born           2   2.6041848589925352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6812145265893950     
 Born           1   2.1250186997840422E-002
 Born           2   2.6041848592619903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2729701508558984     
 Born           1   2.1250186997995479E-002
 Born           2   2.6041848588991570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3443327946815598     
 Born           1   2.3128087236661501E-002
 Born           2   2.9479157657957053E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.41171847017210     
 Born           1   1.6472495335079315E-002
 Born           2   1.4610145366853968E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3064391047112043     
 Born           1   2.3128087236655111E-002
 Born           2   2.9479157682702318E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3368818582959690     
 Born           1   2.1250186997987423E-002
 Born           2   2.6041848602182424E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2729701508093192     
 Born           1   2.1250186997829719E-002
 Born           2   2.6041848591404973E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6812145265783833     
 Born           1   2.1250186997974926E-002
 Born           2   2.6041848591793494E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3443327946753754     
 Born           1   2.3128087236687935E-002
 Born           2   2.9479157642403654E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2636909652286104     
 Born           1   2.1250186997849897E-002
 Born           2   2.6041848590396486E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6812145265791827     
 Born           1   2.1250186997821892E-002
 Born           2   2.6041848604404727E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2636909566295635     
 Born           1   2.3128087236649306E-002
 Born           2   2.9479157687856777E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3368818583024518     
 Born           1   2.1250186997969871E-002
 Born           2   2.6041848589925352E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6812145265893950     
 Born           1   2.1250186997840422E-002
 Born           2   2.6041848592619903E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2729701508558984     
 Born           1   2.1250186997995479E-002
 Born           2   2.6041848588991570E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3443327946815598     
 Born           1   2.3128087236661501E-002
 Born           2   2.9479157657957053E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.125216518141833     
 Born           1   1.7223456868412437E-002
 Born           2   1.5437807637464361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9239067925775286     
 Born           1   2.4135162805887130E-002
 Born           2   3.1107923540526957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710555117784096     
 Born           1   2.2180452810015443E-002
 Born           2   2.7482534144910064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3072635738308258     
 Born           1   2.2180452809861442E-002
 Born           2   2.7482534157081379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498369943532941     
 Born           1   2.2180452810023676E-002
 Born           2   2.7482534151754233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3787816377631481     
 Born           1   2.4135162805902104E-002
 Born           2   3.1107923519367912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3307646412090151     
 Born           1   2.2180452809882026E-002
 Born           2   2.7482534160513102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498369943540695     
 Born           1   2.2180452809851828E-002
 Born           2   2.7482534154066738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3307646399568789     
 Born           1   2.4135162805905594E-002
 Born           2   3.1107923537904929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710555117850256     
 Born           1   2.2180452810012460E-002
 Born           2   2.7482534144092630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498369943646175     
 Born           1   2.2180452809880645E-002
 Born           2   2.7482534154302779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3072635738784468     
 Born           1   2.2180452810035889E-002
 Born           2   2.7482534158514223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3787816377694617     
 Born           1   2.4135162805896095E-002
 Born           2   3.1107923531565030E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.98910559093326     
 Born           1   1.7223456868412437E-002
 Born           2   1.5437807637464361E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9239067925775286     
 Born           1   2.4135162805887130E-002
 Born           2   3.1107923540526957E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3710555117784096     
 Born           1   2.2180452810015443E-002
 Born           2   2.7482534144910064E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3072635738308258     
 Born           1   2.2180452809861442E-002
 Born           2   2.7482534157081379E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7498369943532941     
 Born           1   2.2180452810023676E-002
 Born           2   2.7482534151754233E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3787816377631481     
 Born           1   2.4135162805902104E-002
 Born           2   3.1107923519367912E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3307646412090151     
 Born           1   2.2180452809882026E-002
 Born           2   2.7482534160513102E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7498369943540695     
 Born           1   2.2180452809851828E-002
 Born           2   2.7482534154066738E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3307646399568789     
 Born           1   2.4135162805905594E-002
 Born           2   3.1107923537904929E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3710555117850256     
 Born           1   2.2180452810012460E-002
 Born           2   2.7482534144092630E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7498369943646175     
 Born           1   2.2180452809880645E-002
 Born           2   2.7482534154302779E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3072635738784468     
 Born           1   2.2180452810035889E-002
 Born           2   2.7482534158514223E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3787816377694617     
 Born           1   2.4135162805896095E-002
 Born           2   3.1107923531565030E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.022357594501131     
 Born           1   1.7991077133134577E-002
 Born           2   1.6297974444030112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5899599305481695     
 Born           1   2.5167530018116318E-002
 Born           2   3.2805768040925030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4018314206584779     
 Born           1   2.3134469213876119E-002
 Born           2   2.8984481357176556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3382871742914242     
 Born           1   2.3134469213720792E-002
 Born           2   2.8984481373869584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116651699379229     
 Born           1   2.3134469213883464E-002
 Born           2   2.8984481366866759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4098339402240887     
 Born           1   2.5167530018116228E-002
 Born           2   3.2805768062361841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3919229581287151     
 Born           1   2.3134469213751559E-002
 Born           2   2.8984481357275304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116651699386539     
 Born           1   2.3134469213715828E-002
 Born           2   2.8984481355822662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3919229645406803     
 Born           1   2.5167530018116630E-002
 Born           2   3.2805768048802036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4018314206652098     
 Born           1   2.3134469213891784E-002
 Born           2   2.8984481357344462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116651699495341     
 Born           1   2.3134469213739316E-002
 Born           2   2.8984481363223230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3382871743398987     
 Born           1   2.3134469213896381E-002
 Born           2   2.8984481362548978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4098339402305085     
 Born           1   2.5167530018118129E-002
 Born           2   3.2805768045620919E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.56917928347491     
 Born           1   1.7991077133134577E-002
 Born           2   1.6297974444030112E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5899599305481695     
 Born           1   2.5167530018116318E-002
 Born           2   3.2805768040925030E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4018314206584779     
 Born           1   2.3134469213876119E-002
 Born           2   2.8984481357176556E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3382871742914242     
 Born           1   2.3134469213720792E-002
 Born           2   2.8984481373869584E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8116651699379229     
 Born           1   2.3134469213883464E-002
 Born           2   2.8984481366866759E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4098339402240887     
 Born           1   2.5167530018116228E-002
 Born           2   3.2805768062361841E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3919229581287151     
 Born           1   2.3134469213751559E-002
 Born           2   2.8984481357275304E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8116651699386539     
 Born           1   2.3134469213715828E-002
 Born           2   2.8984481355822662E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3919229645406803     
 Born           1   2.5167530018116630E-002
 Born           2   3.2805768048802036E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4018314206652098     
 Born           1   2.3134469213891784E-002
 Born           2   2.8984481357344462E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8116651699495341     
 Born           1   2.3134469213739316E-002
 Born           2   2.8984481363223230E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3382871743398987     
 Born           1   2.3134469213896381E-002
 Born           2   2.8984481362548978E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4098339402305085     
 Born           1   2.5167530018118129E-002
 Born           2   3.2805768045620919E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.055470668985429     
 Born           1   1.8722843743550641E-002
 Born           2   1.7141586503178290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2628647968808728     
 Born           1   2.6156265445902764E-002
 Born           2   3.4479627278380673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4235155435154545     
 Born           1   2.4048832050016452E-002
 Born           2   3.0465466040844564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3604780230508053     
 Born           1   2.4048832049853183E-002
 Born           2   3.0465466031366638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552889783974180     
 Born           1   2.4048832050045859E-002
 Born           2   3.0465466031664831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4317736692577632     
 Born           1   2.6156265445909883E-002
 Born           2   3.4479627281914250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4366677476222005     
 Born           1   2.4048832049863571E-002
 Born           2   3.0465466038179985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552889783980708     
 Born           1   2.4048832049850838E-002
 Born           2   3.0465466038388484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4366677617266568     
 Born           1   2.6156265445906161E-002
 Born           2   3.4479627275697578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4235155435222517     
 Born           1   2.4048832050005419E-002
 Born           2   3.0465466047143257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552889784092264     
 Born           1   2.4048832049862780E-002
 Born           2   3.0465466036315469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3604780230997529     
 Born           1   2.4048832050033699E-002
 Born           2   3.0465466038685538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4317736692642398     
 Born           1   2.6156265445893726E-002
 Born           2   3.4479627286152810E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.58582217601190     
 Born           1   1.8722843743550641E-002
 Born           2   1.7141586503178290E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2628647968808728     
 Born           1   2.6156265445902764E-002
 Born           2   3.4479627278380673E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4235155435154545     
 Born           1   2.4048832050016452E-002
 Born           2   3.0465466040844564E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3604780230508053     
 Born           1   2.4048832049853183E-002
 Born           2   3.0465466031366638E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8552889783974180     
 Born           1   2.4048832050045859E-002
 Born           2   3.0465466031664831E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4317736692577632     
 Born           1   2.6156265445909883E-002
 Born           2   3.4479627281914250E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4366677476222005     
 Born           1   2.4048832049863571E-002
 Born           2   3.0465466038179985E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8552889783980708     
 Born           1   2.4048832049850838E-002
 Born           2   3.0465466038388484E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4366677617266568     
 Born           1   2.6156265445906161E-002
 Born           2   3.4479627275697578E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4235155435222517     
 Born           1   2.4048832050005419E-002
 Born           2   3.0465466047143257E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8552889784092264     
 Born           1   2.4048832049862780E-002
 Born           2   3.0465466036315469E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3604780230997529     
 Born           1   2.4048832050033699E-002
 Born           2   3.0465466038685538E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4317736692642398     
 Born           1   2.6156265445893726E-002
 Born           2   3.4479627286152810E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.476754797413463     
 Born           1   1.9350135810561185E-002
 Born           2   1.7902028040353590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8783916841873030     
 Born           1   2.7010569738211431E-002
 Born           2   3.6001867264896010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4294261802866068     
 Born           1   2.4839942594469047E-002
 Born           2   3.1812687657359969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672985795041290     
 Born           1   2.4839942594277013E-002
 Born           2   3.1812687656627909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8673169993987013     
 Born           1   2.4839942594470407E-002
 Born           2   3.1812687664823461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4378911046125507     
 Born           1   2.7010569738211972E-002
 Born           2   3.6001867258872664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4526232391064156     
 Born           1   2.4839942594297126E-002
 Born           2   3.1812687670102061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8673169993992600     
 Born           1   2.4839942594275521E-002
 Born           2   3.1812687670532225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4526232605358800     
 Born           1   2.7010569738198643E-002
 Born           2   3.6001867261299427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4294261802933983     
 Born           1   2.4839942594465283E-002
 Born           2   3.1812687671068377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8673169994106011     
 Born           1   2.4839942594291720E-002
 Born           2   3.1812687666433562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672985795529624     
 Born           1   2.4839942594470314E-002
 Born           2   3.1812687665344989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4378911046190099     
 Born           1   2.7010569738203125E-002
 Born           2   3.6001867261532056E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.46795350561501     
 Born           1   1.9350135810561185E-002
 Born           2   1.7902028040353590E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8783916841873030     
 Born           1   2.7010569738211431E-002
 Born           2   3.6001867264896010E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4294261802866068     
 Born           1   2.4839942594469047E-002
 Born           2   3.1812687657359969E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3672985795041290     
 Born           1   2.4839942594277013E-002
 Born           2   3.1812687656627909E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8673169993987013     
 Born           1   2.4839942594470407E-002
 Born           2   3.1812687664823461E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4378911046125507     
 Born           1   2.7010569738211972E-002
 Born           2   3.6001867258872664E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4526232391064156     
 Born           1   2.4839942594297126E-002
 Born           2   3.1812687670102061E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8673169993992600     
 Born           1   2.4839942594275521E-002
 Born           2   3.1812687670532225E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4526232605358800     
 Born           1   2.7010569738198643E-002
 Born           2   3.6001867261299427E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4294261802933983     
 Born           1   2.4839942594465283E-002
 Born           2   3.1812687671068377E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8673169994106011     
 Born           1   2.4839942594291720E-002
 Born           2   3.1812687666433562E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3672985795529624     
 Born           1   2.4839942594470314E-002
 Born           2   3.1812687665344989E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4378911046190099     
 Born           1   2.7010569738203125E-002
 Born           2   3.6001867261532056E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.284463097145590     
 Born           1   1.9801230364721097E-002
 Born           2   1.8506434071116723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3601804960368753     
 Born           1   2.7634053549199570E-002
 Born           2   3.7230558977423269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4135338101958719     
 Born           1   2.5418965051594945E-002
 Born           2   3.2900669893251263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3528342444467198     
 Born           1   2.5418965051416866E-002
 Born           2   3.2900669903552295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356616101417691     
 Born           1   2.5418965051599594E-002
 Born           2   3.2900669904648376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4221281432257040     
 Born           1   2.7634053549201079E-002
 Born           2   3.7230558973239353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4285363721561319     
 Born           1   2.5418965051422174E-002
 Born           2   3.2900669899409369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356616101421928     
 Born           1   2.5418965051404441E-002
 Born           2   3.2900669907918858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4285364001158660     
 Born           1   2.7634053549185193E-002
 Born           2   3.7230558978095698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4135338102025563     
 Born           1   2.5418965051603414E-002
 Born           2   3.2900669897418021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356616101535828     
 Born           1   2.5418965051416290E-002
 Born           2   3.2900669893198252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3528342444947001     
 Born           1   2.5418965051607356E-002
 Born           2   3.2900669907740398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4221281432320518     
 Born           1   2.7634053549192683E-002
 Born           2   3.7230558978663989E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.21991495959014     
 Born           1   1.9801230364721097E-002
 Born           2   1.8506434071116723E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3601804960368753     
 Born           1   2.7634053549199570E-002
 Born           2   3.7230558977423269E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4135338101958719     
 Born           1   2.5418965051594945E-002
 Born           2   3.2900669893251263E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3528342444467198     
 Born           1   2.5418965051416866E-002
 Born           2   3.2900669903552295E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8356616101417691     
 Born           1   2.5418965051599594E-002
 Born           2   3.2900669904648376E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4221281432257040     
 Born           1   2.7634053549201079E-002
 Born           2   3.7230558973239353E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4285363721561319     
 Born           1   2.5418965051422174E-002
 Born           2   3.2900669899409369E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8356616101421928     
 Born           1   2.5418965051404441E-002
 Born           2   3.2900669907918858E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4285364001158660     
 Born           1   2.7634053549185193E-002
 Born           2   3.7230558978095698E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4135338102025563     
 Born           1   2.5418965051603414E-002
 Born           2   3.2900669897418021E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8356616101535828     
 Born           1   2.5418965051416290E-002
 Born           2   3.2900669893198252E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3528342444947001     
 Born           1   2.5418965051607356E-002
 Born           2   3.2900669907740398E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4221281432320518     
 Born           1   2.7634053549192683E-002
 Born           2   3.7230558978663989E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.535021490696153     
 Born           1   2.0023648777938403E-002
 Born           2   1.8896795184653408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6438551631099649     
 Born           1   2.7953683240717619E-002
 Born           2   3.8048897034175543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3728140386170571     
 Born           1   2.5718458917496644E-002
 Born           2   3.3626089239820889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3140917160609407     
 Born           1   2.5718458917306276E-002
 Born           2   3.3626089236712047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542540017680688     
 Born           1   2.5718458917486225E-002
 Born           2   3.3626089239597177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3814403686419907     
 Born           1   2.7953683240719923E-002
 Born           2   3.8048897044074952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3586150739672949     
 Born           1   2.5718458917302001E-002
 Born           2   3.3626089238381908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542540017683503     
 Born           1   2.5718458917303587E-002
 Born           2   3.3626089253277437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3586151073298494     
 Born           1   2.7953683240734325E-002
 Born           2   3.8048897030934923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3728140386235395     
 Born           1   2.5718458917505710E-002
 Born           2   3.3626089236018558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542540017796373     
 Born           1   2.5718458917319893E-002
 Born           2   3.3626089233326762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3140917161073138     
 Born           1   2.5718458917498917E-002
 Born           2   3.3626089242078719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3814403686481285     
 Born           1   2.7953683240723677E-002
 Born           2   3.8048897027481624E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.07143472722794     
 Born           1   2.0023648777938403E-002
 Born           2   1.8896795184653408E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6438551631099649     
 Born           1   2.7953683240717619E-002
 Born           2   3.8048897034175543E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3728140386170571     
 Born           1   2.5718458917496644E-002
 Born           2   3.3626089239820889E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3140917160609407     
 Born           1   2.5718458917306276E-002
 Born           2   3.3626089236712047E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7542540017680688     
 Born           1   2.5718458917486225E-002
 Born           2   3.3626089239597177E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3814403686419907     
 Born           1   2.7953683240719923E-002
 Born           2   3.8048897044074952E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3586150739672949     
 Born           1   2.5718458917302001E-002
 Born           2   3.3626089238381908E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7542540017683503     
 Born           1   2.5718458917303587E-002
 Born           2   3.3626089253277437E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3586151073298494     
 Born           1   2.7953683240734325E-002
 Born           2   3.8048897030934923E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3728140386235395     
 Born           1   2.5718458917505710E-002
 Born           2   3.3626089236018558E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7542540017796373     
 Born           1   2.5718458917319893E-002
 Born           2   3.3626089233326762E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3140917161073138     
 Born           1   2.5718458917498917E-002
 Born           2   3.3626089242078719E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3814403686481285     
 Born           1   2.7953683240723677E-002
 Born           2   3.8048897027481624E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.660498060468782     
 Born           1   2.0005940011476188E-002
 Born           2   1.9052072300975841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7046528994368551     
 Born           1   2.7949358666044428E-002
 Born           2   3.8408495003937547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3091497331213593     
 Born           1   2.5719635413656686E-002
 Born           2   3.3946051339773039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2528638149637654     
 Born           1   2.5719635413472747E-002
 Born           2   3.3946051344043895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268572634064942     
 Born           1   2.5719635413636983E-002
 Born           2   3.3946051346747441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3177079992963097     
 Born           1   2.7949358666048810E-002
 Born           2   3.8408494999146411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2460726652534877     
 Born           1   2.5719635413450858E-002
 Born           2   3.3946051354544718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268572634066158     
 Born           1   2.5719635413454543E-002
 Born           2   3.3946051351459824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2460727027591592     
 Born           1   2.7949358666040359E-002
 Born           2   3.8408495014788534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3091497331275521     
 Born           1   2.5719635413662779E-002
 Born           2   3.3946051335575558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268572634176701     
 Born           1   2.5719635413455920E-002
 Born           2   3.3946051337177873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2528638150079408     
 Born           1   2.5719635413648110E-002
 Born           2   3.3946051344840302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3177079993021712     
 Born           1   2.7949358666057137E-002
 Born           2   3.8408495006596933E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.78893619013706     
 Born           1   2.0005940011476188E-002
 Born           2   1.9052072300975841E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7046528994368551     
 Born           1   2.7949358666044428E-002
 Born           2   3.8408495003937547E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3091497331213593     
 Born           1   2.5719635413656686E-002
 Born           2   3.3946051339773039E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2528638149637654     
 Born           1   2.5719635413472747E-002
 Born           2   3.3946051344043895E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6268572634064942     
 Born           1   2.5719635413636983E-002
 Born           2   3.3946051346747441E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3177079992963097     
 Born           1   2.7949358666048810E-002
 Born           2   3.8408494999146411E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2460726652534877     
 Born           1   2.5719635413450858E-002
 Born           2   3.3946051354544718E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6268572634066158     
 Born           1   2.5719635413454543E-002
 Born           2   3.3946051351459824E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2460727027591592     
 Born           1   2.7949358666040359E-002
 Born           2   3.8408495014788534E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3091497331275521     
 Born           1   2.5719635413662779E-002
 Born           2   3.3946051335575558E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6268572634176701     
 Born           1   2.5719635413455920E-002
 Born           2   3.3946051337177873E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2528638150079408     
 Born           1   2.5719635413648110E-002
 Born           2   3.3946051344840302E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3177079993021712     
 Born           1   2.7949358666057137E-002
 Born           2   3.8408495006596933E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.703308640096772     
 Born           1   1.9784726274823878E-002
 Born           2   1.8997438922323212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6410312227277597     
 Born           1   2.7665499792976448E-002
 Born           2   3.8350305497313370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2294138934318508     
 Born           1   2.5463090491355964E-002
 Born           2   3.3896612951208380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1758221232444828     
 Born           1   2.5463090491159562E-002
 Born           2   3.3896612950404234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672349214448444     
 Born           1   2.5463090491326338E-002
 Born           2   3.3896612961007007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2378215584388581     
 Born           1   2.7665499792960662E-002
 Born           2   3.8350305506162974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1033449114289873     
 Born           1   2.5463090491161813E-002
 Born           2   3.3896612933469722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672349214448017     
 Born           1   2.5463090491165661E-002
 Born           2   3.3896612953730926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1033449518979364     
 Born           1   2.7665499792965422E-002
 Born           2   3.8350305497493483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2294138934377274     
 Born           1   2.5463090491357820E-002
 Born           2   3.3896612967515750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672349214555300     
 Born           1   2.5463090491138922E-002
 Born           2   3.3896612946057309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1758221232861534     
 Born           1   2.5463090491335293E-002
 Born           2   3.3896612947136849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2378215584443923     
 Born           1   2.7665499792964128E-002
 Born           2   3.8350305504679962E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.32928233170946     
 Born           1   1.9784726274823878E-002
 Born           2   1.8997438922323212E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6410312227277597     
 Born           1   2.7665499792976448E-002
 Born           2   3.8350305497313370E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2294138934318508     
 Born           1   2.5463090491355964E-002
 Born           2   3.3896612951208380E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1758221232444828     
 Born           1   2.5463090491159562E-002
 Born           2   3.3896612950404234E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4672349214448444     
 Born           1   2.5463090491326338E-002
 Born           2   3.3896612961007007E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2378215584388581     
 Born           1   2.7665499792960662E-002
 Born           2   3.8350305506162974E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1033449114289873     
 Born           1   2.5463090491161813E-002
 Born           2   3.3896612933469722E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4672349214448017     
 Born           1   2.5463090491165661E-002
 Born           2   3.3896612953730926E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1033449518979364     
 Born           1   2.7665499792965422E-002
 Born           2   3.8350305497493483E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2294138934377274     
 Born           1   2.5463090491357820E-002
 Born           2   3.3896612967515750E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4672349214555300     
 Born           1   2.5463090491138922E-002
 Born           2   3.3896612946057309E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1758221232861534     
 Born           1   2.5463090491335293E-002
 Born           2   3.3896612947136849E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2378215584443923     
 Born           1   2.7665499792964128E-002
 Born           2   3.8350305504679962E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.269221782863575     
 Born           1   1.9431786909516701E-002
 Born           2   1.8794268963155018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4597151226163927     
 Born           1   2.7196145171083586E-002
 Born           2   3.7988805315398340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1435048859397314     
 Born           1   2.5035157181026352E-002
 Born           2   3.3578840524470509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0926080009885268     
 Born           1   2.5035157180836286E-002
 Born           2   3.3578840535708380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2952159830084371     
 Born           1   2.5035157180984771E-002
 Born           2   3.3578840538802137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1517116836927075     
 Born           1   2.7196145171087528E-002
 Born           2   3.7988805309193478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9485241591086560     
 Born           1   2.5035157180796835E-002
 Born           2   3.3578840534990191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2952159830082781     
 Born           1   2.5035157180838413E-002
 Born           2   3.3578840528688008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9485242015732727     
 Born           1   2.7196145171091028E-002
 Born           2   3.7988805320411325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1435048859452777     
 Born           1   2.5035157181030793E-002
 Born           2   3.3578840543880981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2952159830186316     
 Born           1   2.5035157180794198E-002
 Born           2   3.3578840538264360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0926080010277204     
 Born           1   2.5035157180990329E-002
 Born           2   3.3578840537620940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1517116836979246     
 Born           1   2.7196145171086861E-002
 Born           2   3.7988805311145368E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.98623007968297     
 Born           1   1.9431786909516701E-002
 Born           2   1.8794268963155018E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4597151226163927     
 Born           1   2.7196145171083586E-002
 Born           2   3.7988805315398340E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1435048859397314     
 Born           1   2.5035157181026352E-002
 Born           2   3.3578840524470509E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0926080009885268     
 Born           1   2.5035157180836286E-002
 Born           2   3.3578840535708380E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2952159830084371     
 Born           1   2.5035157180984771E-002
 Born           2   3.3578840538802137E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1517116836927075     
 Born           1   2.7196145171087528E-002
 Born           2   3.7988805309193478E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9485241591086560     
 Born           1   2.5035157180796835E-002
 Born           2   3.3578840534990191E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2952159830082781     
 Born           1   2.5035157180838413E-002
 Born           2   3.3578840528688008E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9485242015732727     
 Born           1   2.7196145171091028E-002
 Born           2   3.7988805320411325E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1435048859452777     
 Born           1   2.5035157181030793E-002
 Born           2   3.3578840543880981E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2952159830186316     
 Born           1   2.5035157180794198E-002
 Born           2   3.3578840538264360E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0926080010277204     
 Born           1   2.5035157180990329E-002
 Born           2   3.3578840537620940E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1517116836979246     
 Born           1   2.7196145171086861E-002
 Born           2   3.7988805311145368E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.235238868896914     
 Born           1   1.9030520607314541E-002
 Born           2   1.8518559329267789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2067299134726213     
 Born           1   2.6654202101450464E-002
 Born           2   3.7471617436460549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0615886927442042     
 Born           1   2.4539634208623332E-002
 Born           2   3.3123142439935634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0131420930404946     
 Born           1   2.4539634208424348E-002
 Born           2   3.3123142439368637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311694973184574     
 Born           1   2.4539634208569854E-002
 Born           2   3.3123142442053013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0695814396710071     
 Born           1   2.6654202101455485E-002
 Born           2   3.7471617425386623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8002940322771530     
 Born           1   2.4539634208376199E-002
 Born           2   3.3123142448804388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311694973182069     
 Born           1   2.4539634208441928E-002
 Born           2   3.3123142437401549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8002940760152111     
 Born           1   2.6654202101449673E-002
 Born           2   3.7471617428168313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0615886927494604     
 Born           1   2.4539634208620223E-002
 Born           2   3.3123142446266562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311694973281945     
 Born           1   2.4539634208401266E-002
 Born           2   3.3123142433533576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0131420930774855     
 Born           1   2.4539634208572161E-002
 Born           2   3.3123142449703435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0695814396759382     
 Born           1   2.6654202101440354E-002
 Born           2   3.7471617432758066E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.55608787068320     
 Born           1   1.9030520607314541E-002
 Born           2   1.8518559329267789E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2067299134726213     
 Born           1   2.6654202101450464E-002
 Born           2   3.7471617436460549E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0615886927442042     
 Born           1   2.4539634208623332E-002
 Born           2   3.3123142439935634E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0131420930404946     
 Born           1   2.4539634208424348E-002
 Born           2   3.3123142439368637E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1311694973184574     
 Born           1   2.4539634208569854E-002
 Born           2   3.3123142442053013E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0695814396710071     
 Born           1   2.6654202101455485E-002
 Born           2   3.7471617425386623E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8002940322771530     
 Born           1   2.4539634208376199E-002
 Born           2   3.3123142448804388E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1311694973182069     
 Born           1   2.4539634208441928E-002
 Born           2   3.3123142437401549E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8002940760152111     
 Born           1   2.6654202101449673E-002
 Born           2   3.7471617428168313E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0615886927494604     
 Born           1   2.4539634208620223E-002
 Born           2   3.3123142446266562E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1311694973281945     
 Born           1   2.4539634208401266E-002
 Born           2   3.3123142433533576E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0131420930774855     
 Born           1   2.4539634208572161E-002
 Born           2   3.3123142449703435E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0695814396759382     
 Born           1   2.6654202101440354E-002
 Born           2   3.7471617432758066E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.422625979895251     
 Born           1   1.8655748621615200E-002
 Born           2   1.8241060150459948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9520169859486440     
 Born           1   2.6143347102264125E-002
 Born           2   3.6939775395320800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9920580488759159     
 Born           1   2.4071911337232799E-002
 Born           2   3.2654146229764709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9456270582633333     
 Born           1   2.4071911337046812E-002
 Born           2   3.2654146231297893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9919141847839676     
 Born           1   2.4071911337183099E-002
 Born           2   3.2654146228793291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9998568098479814     
 Born           1   2.6143347102247527E-002
 Born           2   3.6939775396313834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6741473401927034     
 Born           1   2.4071911336998618E-002
 Born           2   3.2654146220994259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9919141847836439     
 Born           1   2.4071911337048630E-002
 Born           2   3.2654146220604312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6741473846984571     
 Born           1   2.6143347102250199E-002
 Born           2   3.6939775405439550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9920580488809438     
 Born           1   2.4071911337237035E-002
 Born           2   3.2654146222441520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9919141847933237     
 Born           1   2.4071911336997869E-002
 Born           2   3.2654146221717381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9456270582985489     
 Born           1   2.4071911337189431E-002
 Born           2   3.2654146220513544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9998568098526788     
 Born           1   2.6143347102250428E-002
 Born           2   3.6939775404667022E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.93084829897111     
 Born           1   1.8655748621615200E-002
 Born           2   1.8241060150459948E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9520169859486440     
 Born           1   2.6143347102264125E-002
 Born           2   3.6939775395320800E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9920580488759159     
 Born           1   2.4071911337232799E-002
 Born           2   3.2654146229764709E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9456270582633333     
 Born           1   2.4071911337046812E-002
 Born           2   3.2654146231297893E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9919141847839676     
 Born           1   2.4071911337183099E-002
 Born           2   3.2654146228793291E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9998568098479814     
 Born           1   2.6143347102247527E-002
 Born           2   3.6939775396313834E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6741473401927034     
 Born           1   2.4071911336998618E-002
 Born           2   3.2654146220994259E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9919141847836439     
 Born           1   2.4071911337048630E-002
 Born           2   3.2654146220604312E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6741473846984571     
 Born           1   2.6143347102250199E-002
 Born           2   3.6939775405439550E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9920580488809438     
 Born           1   2.4071911337237035E-002
 Born           2   3.2654146222441520E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9919141847933237     
 Born           1   2.4071911336997869E-002
 Born           2   3.2654146221717381E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9456270582985489     
 Born           1   2.4071911337189431E-002
 Born           2   3.2654146220513544E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9998568098526788     
 Born           1   2.6143347102250428E-002
 Born           2   3.6939775404667022E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.406442017561471     
 Born           1   1.8363689377003146E-002
 Born           2   1.8016422371278752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7471180400766677     
 Born           1   2.5742913596388108E-002
 Born           2   3.6504352800393976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9407795568451998     
 Born           1   2.3705025440790645E-002
 Born           2   3.2270026899087891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8958051334775761     
 Born           1   2.3705025440601175E-002
 Born           2   3.2270026901684542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8892082955467715     
 Born           1   2.3705025440727848E-002
 Born           2   3.2270026903946479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9484294404458875     
 Born           1   2.5742913596391845E-002
 Born           2   3.6504352791643888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5809602224523793     
 Born           1   2.3705025440552325E-002
 Born           2   3.2270026892503558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8892082955464007     
 Born           1   2.3705025440597546E-002
 Born           2   3.2270026897255854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5809602673860264     
 Born           1   2.5742913596381159E-002
 Born           2   3.6504352796356800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9407795568500583     
 Born           1   2.3705025440797819E-002
 Born           2   3.2270026899381602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8892082955558545     
 Born           1   2.3705025440545379E-002
 Born           2   3.2270026899581237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8958051335115451     
 Born           1   2.3705025440731702E-002
 Born           2   3.2270026902640815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9484294404504208     
 Born           1   2.5742913596379778E-002
 Born           2   3.6504352799721256E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.13929885397295     
 Born           1   1.8363689377003146E-002
 Born           2   1.8016422371278752E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7471180400766677     
 Born           1   2.5742913596388108E-002
 Born           2   3.6504352800393976E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9407795568451998     
 Born           1   2.3705025440790645E-002
 Born           2   3.2270026899087891E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8958051334775761     
 Born           1   2.3705025440601175E-002
 Born           2   3.2270026901684542E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8892082955467715     
 Born           1   2.3705025440727848E-002
 Born           2   3.2270026903946479E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9484294404458875     
 Born           1   2.5742913596391845E-002
 Born           2   3.6504352791643888E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5809602224523793     
 Born           1   2.3705025440552325E-002
 Born           2   3.2270026892503558E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8892082955464007     
 Born           1   2.3705025440597546E-002
 Born           2   3.2270026897255854E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5809602673860264     
 Born           1   2.5742913596381159E-002
 Born           2   3.6504352796356800E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9407795568500583     
 Born           1   2.3705025440797819E-002
 Born           2   3.2270026899381602E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8892082955558545     
 Born           1   2.3705025440545379E-002
 Born           2   3.2270026899581237E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8958051335115451     
 Born           1   2.3705025440731702E-002
 Born           2   3.2270026902640815E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9484294404504208     
 Born           1   2.5742913596379778E-002
 Born           2   3.6504352799721256E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.489216671157585     
 Born           1   1.8190483486407973E-002
 Born           2   1.7880579341109223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6239836911938621     
 Born           1   2.5504629093973216E-002
 Born           2   3.6239457297855063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9112749079039502     
 Born           1   2.3486622307933393E-002
 Born           2   3.2036297702670461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8671285769532864     
 Born           1   2.3486622307747389E-002
 Born           2   3.2036297699954840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8301113599204322     
 Born           1   2.3486622307873729E-002
 Born           2   3.2036297704426211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9188371695456810     
 Born           1   2.5504629093970440E-002
 Born           2   3.6239457296172036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5272902284914478     
 Born           1   2.3486622307694643E-002
 Born           2   3.2036297702402250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8301113599200560     
 Born           1   2.3486622307738972E-002
 Born           2   3.2036297706009065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5272902736265515     
 Born           1   2.5504629093971384E-002
 Born           2   3.6239457289869203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9112749079087124     
 Born           1   2.3486622307930544E-002
 Born           2   3.2036297704451927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8301113599293641     
 Born           1   2.3486622307677653E-002
 Born           2   3.2036297702529494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8671285769865431     
 Born           1   2.3486622307861749E-002
 Born           2   3.2036297707971654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9188371695501316     
 Born           1   2.5504629093976949E-002
 Born           2   3.6239457281907561E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.61610417782595     
 Born           1   1.8190483486407973E-002
 Born           2   1.7880579341109223E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6239836911938621     
 Born           1   2.5504629093973216E-002
 Born           2   3.6239457297855063E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9112749079039502     
 Born           1   2.3486622307933393E-002
 Born           2   3.2036297702670461E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8671285769532864     
 Born           1   2.3486622307747389E-002
 Born           2   3.2036297699954840E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8301113599204322     
 Born           1   2.3486622307873729E-002
 Born           2   3.2036297704426211E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9188371695456810     
 Born           1   2.5504629093970440E-002
 Born           2   3.6239457296172036E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5272902284914478     
 Born           1   2.3486622307694643E-002
 Born           2   3.2036297702402250E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8301113599200560     
 Born           1   2.3486622307738972E-002
 Born           2   3.2036297706009065E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5272902736265515     
 Born           1   2.5504629093971384E-002
 Born           2   3.6239457289869203E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9112749079087124     
 Born           1   2.3486622307930544E-002
 Born           2   3.2036297704451927E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8301113599293641     
 Born           1   2.3486622307677653E-002
 Born           2   3.2036297702529494E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8671285769865431     
 Born           1   2.3486622307861749E-002
 Born           2   3.2036297707971654E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9188371695501316     
 Born           1   2.5504629093976949E-002
 Born           2   3.6239457281907561E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.292001153958765     
 Born           1   1.7482897149344496E-002
 Born           2   1.7310509797125547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1148735156288332     
 Born           1   2.4526000917579890E-002
 Born           2   3.5118076537151337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7959619607042947     
 Born           1   2.2589174219861702E-002
 Born           2   3.1046598795158335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7549917842605556     
 Born           1   2.2589174219689576E-002
 Born           2   3.1046598796162401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991309441934667     
 Born           1   2.2589174219802357E-002
 Born           2   3.1046598798892619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8031697620356788     
 Born           1   2.4526000917566314E-002
 Born           2   3.5118076547102578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3172155384968338     
 Born           1   2.2589174219613605E-002
 Born           2   3.1046598793723488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991309441929973     
 Born           1   2.2589174219668960E-002
 Born           2   3.1046598793289442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3172155841545443     
 Born           1   2.4526000917571057E-002
 Born           2   3.5118076546867652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7959619607086899     
 Born           1   2.2589174219855603E-002
 Born           2   3.1046598799612712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991309442017698     
 Born           1   2.2589174219621425E-002
 Born           2   3.1046598790552217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7549917842912037     
 Born           1   2.2589174219800411E-002
 Born           2   3.1046598792822564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8031697620397842     
 Born           1   2.4526000917573346E-002
 Born           2   3.5118076537559695E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.29108222917807     
 Born           1   1.7482897149344496E-002
 Born           2   1.7310509797125547E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1148735156288332     
 Born           1   2.4526000917579890E-002
 Born           2   3.5118076537151337E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7959619607042947     
 Born           1   2.2589174219861702E-002
 Born           2   3.1046598795158335E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7549917842605556     
 Born           1   2.2589174219689576E-002
 Born           2   3.1046598796162401E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5991309441934667     
 Born           1   2.2589174219802357E-002
 Born           2   3.1046598798892619E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8031697620356788     
 Born           1   2.4526000917566314E-002
 Born           2   3.5118076547102578E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3172155384968338     
 Born           1   2.2589174219613605E-002
 Born           2   3.1046598793723488E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5991309441929973     
 Born           1   2.2589174219668960E-002
 Born           2   3.1046598793289442E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3172155841545443     
 Born           1   2.4526000917571057E-002
 Born           2   3.5118076546867652E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7959619607086899     
 Born           1   2.2589174219855603E-002
 Born           2   3.1046598799612712E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5991309442017698     
 Born           1   2.2589174219621425E-002
 Born           2   3.1046598790552217E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7549917842912037     
 Born           1   2.2589174219800411E-002
 Born           2   3.1046598792822564E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8031697620397842     
 Born           1   2.4526000917573346E-002
 Born           2   3.5118076537559695E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.81528002702571     
 Born           1   1.4857661418829981E-002
 Born           2   1.5073821928910347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2609504439970092     
 Born           1   2.0845899253633046E-002
 Born           2   3.0630160904255519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4108455765936128     
 Born           1   1.9210519263589961E-002
 Born           2   2.7083676352257822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3799466459334295     
 Born           1   1.9210519263438693E-002
 Born           2   2.7083676347132564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8276021575238093     
 Born           1   1.9210519263517172E-002
 Born           2   2.7083676363471884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4167575769342917     
 Born           1   2.0845899253619196E-002
 Born           2   3.0630160902180905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6127159133297231     
 Born           1   1.9210519263365509E-002
 Born           2   2.7083676353793543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8276021575232453     
 Born           1   1.9210519263429208E-002
 Born           2   2.7083676353952941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6127159582289616     
 Born           1   2.0845899253614682E-002
 Born           2   3.0630160905679436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4108455765969492     
 Born           1   1.9210519263590041E-002
 Born           2   2.7083676357975267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8276021575302903     
 Born           1   1.9210519263359999E-002
 Born           2   2.7083676355652296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3799466459563954     
 Born           1   1.9210519263509928E-002
 Born           2   2.7083676357595759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4167575769373821     
 Born           1   2.0845899253617531E-002
 Born           2   3.0630160895487366E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.39022554393091     
 Born           1   1.4857661418829981E-002
 Born           2   1.5073821928910347E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2609504439970092     
 Born           1   2.0845899253633046E-002
 Born           2   3.0630160904255519E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4108455765936128     
 Born           1   1.9210519263589961E-002
 Born           2   2.7083676352257822E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3799466459334295     
 Born           1   1.9210519263438693E-002
 Born           2   2.7083676347132564E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8276021575238093     
 Born           1   1.9210519263517172E-002
 Born           2   2.7083676363471884E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4167575769342917     
 Born           1   2.0845899253619196E-002
 Born           2   3.0630160902180905E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6127159133297231     
 Born           1   1.9210519263365509E-002
 Born           2   2.7083676353793543E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8276021575232453     
 Born           1   1.9210519263429208E-002
 Born           2   2.7083676353952941E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6127159582289616     
 Born           1   2.0845899253614682E-002
 Born           2   3.0630160905679436E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4108455765969492     
 Born           1   1.9210519263590041E-002
 Born           2   2.7083676357975267E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8276021575302903     
 Born           1   1.9210519263359999E-002
 Born           2   2.7083676355652296E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3799466459563954     
 Born           1   1.9210519263509928E-002
 Born           2   2.7083676357595759E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4167575769373821     
 Born           1   2.0845899253617531E-002
 Born           2   3.0630160895487366E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.098214709985527     
 Born           1   1.2269315833479269E-002
 Born           2   1.2767670537548334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6402148759066462     
 Born           1   1.7173995715271843E-002
 Born           2   2.5926955528333570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0702739492375035     
 Born           1   1.5836193361631688E-002
 Born           2   2.2929078212182645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0477001404138515     
 Born           1   1.5836193361492557E-002
 Born           2   2.2929078215809613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451767411802205     
 Born           1   1.5836193361560048E-002
 Born           2   2.2929078220420694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0749040504685379     
 Born           1   1.7173995715268644E-002
 Born           2   2.5926955525199839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0224159529111096     
 Born           1   1.5836193361427626E-002
 Born           2   2.2929078218148924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451767411796907     
 Born           1   1.5836193361491006E-002
 Born           2   2.2929078219669254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0224159542365685     
 Born           1   1.7173995715263481E-002
 Born           2   2.5926955525107835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0702739492399920     
 Born           1   1.5836193361628805E-002
 Born           2   2.2929078220115389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451767411851423     
 Born           1   1.5836193361424816E-002
 Born           2   2.2929078214662916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0477001404309358     
 Born           1   1.5836193361560731E-002
 Born           2   2.2929078216743588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0749040504708380     
 Born           1   1.7173995715265487E-002
 Born           2   2.5926955520543882E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.61027379154518     
 Born           1   1.2269315833479269E-002
 Born           2   1.2767670537548334E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6402148759066462     
 Born           1   1.7173995715271843E-002
 Born           2   2.5926955528333570E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0702739492375035     
 Born           1   1.5836193361631688E-002
 Born           2   2.2929078212182645E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0477001404138515     
 Born           1   1.5836193361492557E-002
 Born           2   2.2929078215809613E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1451767411802205     
 Born           1   1.5836193361560048E-002
 Born           2   2.2929078220420694E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0749040504685379     
 Born           1   1.7173995715268644E-002
 Born           2   2.5926955525199839E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0224159529111096     
 Born           1   1.5836193361427626E-002
 Born           2   2.2929078218148924E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1451767411796907     
 Born           1   1.5836193361491006E-002
 Born           2   2.2929078219669254E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0224159542365685     
 Born           1   1.7173995715263481E-002
 Born           2   2.5926955525107835E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0702739492399920     
 Born           1   1.5836193361628805E-002
 Born           2   2.2929078220115389E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1451767411851423     
 Born           1   1.5836193361424816E-002
 Born           2   2.2929078214662916E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0477001404309358     
 Born           1   1.5836193361560731E-002
 Born           2   2.2929078216743588E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0749040504708380     
 Born           1   1.7173995715265487E-002
 Born           2   2.5926955520543882E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.683330959274805     
 Born           1   1.2170059641171386E-002
 Born           2   1.2766642285354586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8028197574289848     
 Born           1   1.7030163673606359E-002
 Born           2   2.5934076120360320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0115363176038856     
 Born           1   1.5706906018533199E-002
 Born           2   2.2936683648808325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99077786999178941     
 Born           1   1.5706906018393682E-002
 Born           2   2.2936683640354388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276349381844447     
 Born           1   1.5706906018462446E-002
 Born           2   2.2936683645610972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0160999294918571     
 Born           1   1.7030163673599486E-002
 Born           2   2.5934076128248907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9720656504868253     
 Born           1   1.5706906018327697E-002
 Born           2   2.2936683650288607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276349381838599     
 Born           1   1.5706906018397752E-002
 Born           2   2.2936683645370463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9720656517838786     
 Born           1   1.7030163673595038E-002
 Born           2   2.5934076126674747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0115363176062229     
 Born           1   1.5706906018532321E-002
 Born           2   2.2936683648328972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276349381891916     
 Born           1   1.5706906018317576E-002
 Born           2   2.2936683646021014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99077787000785356     
 Born           1   1.5706906018454037E-002
 Born           2   2.2936683651687858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0160999294940194     
 Born           1   1.7030163673593349E-002
 Born           2   2.5934076123356214E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.01296181110632     
 Born           1   1.2170059641171386E-002
 Born           2   1.2766642285354586E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8028197574289848     
 Born           1   1.7030163673606359E-002
 Born           2   2.5934076120360320E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0115363176038856     
 Born           1   1.5706906018533199E-002
 Born           2   2.2936683648808325E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.99077786999178941     
 Born           1   1.5706906018393682E-002
 Born           2   2.2936683640354388E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0276349381844447     
 Born           1   1.5706906018462446E-002
 Born           2   2.2936683645610972E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0160999294918571     
 Born           1   1.7030163673599486E-002
 Born           2   2.5934076128248907E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9720656504868253     
 Born           1   1.5706906018327697E-002
 Born           2   2.2936683650288607E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0276349381838599     
 Born           1   1.5706906018397752E-002
 Born           2   2.2936683645370463E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9720656517838786     
 Born           1   1.7030163673595038E-002
 Born           2   2.5934076126674747E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0115363176062229     
 Born           1   1.5706906018532321E-002
 Born           2   2.2936683648328972E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0276349381891916     
 Born           1   1.5706906018317576E-002
 Born           2   2.2936683646021014E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.99077787000785356     
 Born           1   1.5706906018454037E-002
 Born           2   2.2936683651687858E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0160999294940194     
 Born           1   1.7030163673593349E-002
 Born           2   2.5934076123356214E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.380612677164955     
 Born           1   1.3116662153169732E-002
 Born           2   1.3812441449778475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8834252322272578     
 Born           1   1.8380425783850993E-002
 Born           2   2.8109196580761087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0309293689233696     
 Born           1   1.6954414636935072E-002
 Born           2   2.4861153039427019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0106885848989509     
 Born           1   1.6954414636786437E-002
 Born           2   2.4861153043441707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668772350157556     
 Born           1   1.6954414636852481E-002
 Born           2   2.4861153040130933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0359490881795992     
 Born           1   1.8380425783843534E-002
 Born           2   2.8109196584207918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9453679048627595     
 Born           1   1.6954414636702358E-002
 Born           2   2.4861153035485178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668772350149727     
 Born           1   1.6954414636782652E-002
 Born           2   2.4861153044904547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9453679061435158     
 Born           1   1.8380425783838767E-002
 Born           2   2.8109196582397565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0309293689257422     
 Born           1   1.6954414636932244E-002
 Born           2   2.4861153044994793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668772350207716     
 Born           1   1.6954414636693629E-002
 Born           2   2.4861153047614171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0106885849151774     
 Born           1   1.6954414636846563E-002
 Born           2   2.4861153049594673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0359490881817726     
 Born           1   1.8380425783828765E-002
 Born           2   2.8109196580946699E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.91841909305919     
 Born           1   1.3116662153169732E-002
 Born           2   1.3812441449778475E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8834252322272578     
 Born           1   1.8380425783850993E-002
 Born           2   2.8109196580761087E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0309293689233696     
 Born           1   1.6954414636935072E-002
 Born           2   2.4861153039427019E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0106885848989509     
 Born           1   1.6954414636786437E-002
 Born           2   2.4861153043441707E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0668772350157556     
 Born           1   1.6954414636852481E-002
 Born           2   2.4861153040130933E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0359490881795992     
 Born           1   1.8380425783843534E-002
 Born           2   2.8109196584207918E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9453679048627595     
 Born           1   1.6954414636702358E-002
 Born           2   2.4861153035485178E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0668772350149727     
 Born           1   1.6954414636782652E-002
 Born           2   2.4861153044904547E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9453679061435158     
 Born           1   1.8380425783838767E-002
 Born           2   2.8109196582397565E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0309293689257422     
 Born           1   1.6954414636932244E-002
 Born           2   2.4861153044994793E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0668772350207716     
 Born           1   1.6954414636693629E-002
 Born           2   2.4861153047614171E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0106885849151774     
 Born           1   1.6954414636846563E-002
 Born           2   2.4861153049594673E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0359490881817726     
 Born           1   1.8380425783828765E-002
 Born           2   2.8109196580946699E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.873224063842905     
 Born           1   1.4126516872453931E-002
 Born           2   1.4924735243600599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1549848886405076     
 Born           1   1.9832973865046795E-002
 Born           2   3.0440338945219270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0534353419388955     
 Born           1   1.8296264737129777E-002
 Born           2   2.6923651384104150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0337425323963851     
 Born           1   1.8296264736959129E-002
 Born           2   2.6923651386581142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123988734717778     
 Born           1   1.8296264737022901E-002
 Born           2   2.6923651388652876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589645859674257     
 Born           1   1.9832973865047791E-002
 Born           2   3.0440338942177588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9770949668883608     
 Born           1   1.8296264736864666E-002
 Born           2   2.6923651390268896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123988734707706     
 Born           1   1.8296264736959778E-002
 Born           2   2.6923651382683923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9770950475660480     
 Born           1   1.9832973865038302E-002
 Born           2   3.0440338943840866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0534353419413138     
 Born           1   1.8296264737128989E-002
 Born           2   2.6923651384991796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123988734770900     
 Born           1   1.8296264736859105E-002
 Born           2   2.6923651385383301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0337425324127296     
 Born           1   1.8296264737014675E-002
 Born           2   2.6923651386250243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589645859696122     
 Born           1   1.9832973865027203E-002
 Born           2   3.0440338949513567E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.79688375220871     
 Born           1   1.4126516872453931E-002
 Born           2   1.4924735243600599E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1549848886405076     
 Born           1   1.9832973865046795E-002
 Born           2   3.0440338945219270E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0534353419388955     
 Born           1   1.8296264737129777E-002
 Born           2   2.6923651384104150E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0337425323963851     
 Born           1   1.8296264736959129E-002
 Born           2   2.6923651386581142E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1123988734717778     
 Born           1   1.8296264737022901E-002
 Born           2   2.6923651388652876E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0589645859674257     
 Born           1   1.9832973865047791E-002
 Born           2   3.0440338942177588E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9770949668883608     
 Born           1   1.8296264736864666E-002
 Born           2   2.6923651390268896E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1123988734707706     
 Born           1   1.8296264736959778E-002
 Born           2   2.6923651382683923E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9770950475660480     
 Born           1   1.9832973865038302E-002
 Born           2   3.0440338943840866E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0534353419413138     
 Born           1   1.8296264737128989E-002
 Born           2   2.6923651384991796E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1123988734770900     
 Born           1   1.8296264736859105E-002
 Born           2   2.6923651385383301E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0337425324127296     
 Born           1   1.8296264737014675E-002
 Born           2   2.6923651386250243E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0589645859696122     
 Born           1   1.9832973865027203E-002
 Born           2   3.0440338949513567E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.137503771853190     
 Born           1   1.5151293048563556E-002
 Born           2   1.6050784821577586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5895484185445863     
 Born           1   2.1320860363791796E-002
 Born           2   3.2820957667693540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0781815470332408     
 Born           1   1.9670623702006985E-002
 Born           2   2.9029924222000519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0590357437498261     
 Born           1   1.9670623701815701E-002
 Born           2   2.9029924229299700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624305100219239     
 Born           1   1.9670623701879723E-002
 Born           2   2.9029924234202418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0842497666720063     
 Born           1   2.1320860363789041E-002
 Born           2   3.2820957672982448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0326385100927928     
 Born           1   1.9670623701702600E-002
 Born           2   2.9029924231724006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624305100206764     
 Born           1   1.9670623701817283E-002
 Born           2   2.9029924229490187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0326386092148683     
 Born           1   2.1320860363774258E-002
 Born           2   3.2820957671714602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0781815470356806     
 Born           1   1.9670623702000414E-002
 Born           2   2.9029924219189555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624305100275265     
 Born           1   1.9670623701700075E-002
 Born           2   2.9029924222259169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0590357437662425     
 Born           1   1.9670623701864662E-002
 Born           2   2.9029924228106712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0842497666741919     
 Born           1   2.1320860363775680E-002
 Born           2   3.2820957673606602E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.02374542231644     
 Born           1   1.5151293048563556E-002
 Born           2   1.6050784821577586E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5895484185445863     
 Born           1   2.1320860363791796E-002
 Born           2   3.2820957667693540E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0781815470332408     
 Born           1   1.9670623702006985E-002
 Born           2   2.9029924222000519E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0590357437498261     
 Born           1   1.9670623701815701E-002
 Born           2   2.9029924229299700E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1624305100219239     
 Born           1   1.9670623701879723E-002
 Born           2   2.9029924234202418E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0842497666720063     
 Born           1   2.1320860363789041E-002
 Born           2   3.2820957672982448E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0326385100927928     
 Born           1   1.9670623701702600E-002
 Born           2   2.9029924231724006E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1624305100206764     
 Born           1   1.9670623701817283E-002
 Born           2   2.9029924229490187E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0326386092148683     
 Born           1   2.1320860363774258E-002
 Born           2   3.2820957671714602E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0781815470356806     
 Born           1   1.9670623702000414E-002
 Born           2   2.9029924219189555E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1624305100275265     
 Born           1   1.9670623701700075E-002
 Born           2   2.9029924222259169E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0590357437662425     
 Born           1   1.9670623701864662E-002
 Born           2   2.9029924228106712E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0842497666741919     
 Born           1   2.1320860363775680E-002
 Born           2   3.2820957673606602E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.840190242100746     
 Born           1   1.6106167118062651E-002
 Born           2   1.7098198967574375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.068103479630242     
 Born           1   2.2721296447951345E-002
 Born           2   3.5056411460925090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1030297994887956     
 Born           1   2.0964102311375982E-002
 Born           2   3.1007772372910959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0843792070609060     
 Born           1   2.0964102311199540E-002
 Born           2   3.1007772369015333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126474417970705     
 Born           1   2.0964102311236649E-002
 Born           2   3.1007772374506918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1096181403960743     
 Born           1   2.2721296447948350E-002
 Born           2   3.5056411466316088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0879069019135867     
 Born           1   2.0964102311036986E-002
 Born           2   3.1007772367852878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126474417956099     
 Born           1   2.0964102311188254E-002
 Born           2   3.1007772369925161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0879070183601121     
 Born           1   2.2721296447928776E-002
 Born           2   3.5056411470734897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1030297994912508     
 Born           1   2.0964102311357726E-002
 Born           2   3.1007772376539506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126474418029498     
 Born           1   2.0964102311030540E-002
 Born           2   3.1007772382029940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0843792070773328     
 Born           1   2.0964102311225214E-002
 Born           2   3.1007772380088249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1096181403982697     
 Born           1   2.2721296447926337E-002
 Born           2   3.5056411458051967E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.75102310011101     
 Born           1   1.6106167118062651E-002
 Born           2   1.7098198967574375E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.068103479630242     
 Born           1   2.2721296447951345E-002
 Born           2   3.5056411460925090E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1030297994887956     
 Born           1   2.0964102311375982E-002
 Born           2   3.1007772372910959E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0843792070609060     
 Born           1   2.0964102311199540E-002
 Born           2   3.1007772369015333E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2126474417970705     
 Born           1   2.0964102311236649E-002
 Born           2   3.1007772374506918E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1096181403960743     
 Born           1   2.2721296447948350E-002
 Born           2   3.5056411466316088E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0879069019135867     
 Born           1   2.0964102311036986E-002
 Born           2   3.1007772367852878E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2126474417956099     
 Born           1   2.0964102311188254E-002
 Born           2   3.1007772369925161E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0879070183601121     
 Born           1   2.2721296447928776E-002
 Born           2   3.5056411470734897E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1030297994912508     
 Born           1   2.0964102311357726E-002
 Born           2   3.1007772376539506E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2126474418029498     
 Born           1   2.0964102311030540E-002
 Born           2   3.1007772382029940E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0843792070773328     
 Born           1   2.0964102311225214E-002
 Born           2   3.1007772380088249E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1096181403982697     
 Born           1   2.2721296447926337E-002
 Born           2   3.5056411458051967E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.232969940080039     
 Born           1   1.6870089086021334E-002
 Born           2   1.7935163849308633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.377887990527535     
 Born           1   2.3853205138953559E-002
 Born           2   3.6860107036733422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1243398196984438     
 Born           1   2.2009497332980639E-002
 Born           2   3.2603632033657621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1060664618033724     
 Born           1   2.2009497332790170E-002
 Born           2   3.2603632018262242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556950284918198     
 Born           1   2.2009497332819462E-002
 Born           2   3.2603632025885999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1313554155735670     
 Born           1   2.3853205138952845E-002
 Born           2   3.6860107031032620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1348657143557728     
 Born           1   2.2009497332622613E-002
 Born           2   3.2603632025832453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556950284901314     
 Born           1   2.2009497332777257E-002
 Born           2   3.2603632019601774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1348658446203617     
 Born           1   2.3853205138941496E-002
 Born           2   3.6860107034750918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1243398197008998     
 Born           1   2.2009497332981295E-002
 Born           2   3.2603632016377824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556950284979140     
 Born           1   2.2009497332611525E-002
 Born           2   3.2603632026403123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1060664618197007     
 Born           1   2.2009497332810737E-002
 Born           2   3.2603632023845395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1313554155757466     
 Born           1   2.3853205138930928E-002
 Born           2   3.6860107041054232E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.83416871003936     
 Born           1   1.6870089086021334E-002
 Born           2   1.7935163849308633E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.377887990527535     
 Born           1   2.3853205138953559E-002
 Born           2   3.6860107036733422E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1243398196984438     
 Born           1   2.2009497332980639E-002
 Born           2   3.2603632033657621E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1060664618033724     
 Born           1   2.2009497332790170E-002
 Born           2   3.2603632018262242E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2556950284918198     
 Born           1   2.2009497332819462E-002
 Born           2   3.2603632025885999E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1313554155735670     
 Born           1   2.3853205138952845E-002
 Born           2   3.6860107031032620E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1348657143557728     
 Born           1   2.2009497332622613E-002
 Born           2   3.2603632025832453E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2556950284901314     
 Born           1   2.2009497332777257E-002
 Born           2   3.2603632019601774E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1348658446203617     
 Born           1   2.3853205138941496E-002
 Born           2   3.6860107034750918E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1243398197008998     
 Born           1   2.2009497332981295E-002
 Born           2   3.2603632016377824E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2556950284979140     
 Born           1   2.2009497332611525E-002
 Born           2   3.2603632026403123E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1060664618197007     
 Born           1   2.2009497332810737E-002
 Born           2   3.2603632023845395E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1313554155757466     
 Born           1   2.3853205138930928E-002
 Born           2   3.6860107041054232E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.174484413623048     
 Born           1   1.7309583786750318E-002
 Born           2   1.8416298069467232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.245312646937979     
 Born           1   2.4511619766181606E-002
 Born           2   3.7907846800300536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1375926931483991     
 Born           1   2.2617553434619218E-002
 Born           2   3.3530654901306646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195138846950086     
 Born           1   2.2617553434411297E-002
 Born           2   3.3530654895872462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824505483409308     
 Born           1   2.2617553434446776E-002
 Born           2   3.3530654899336176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1448578799908833     
 Born           1   2.4511619766156737E-002
 Born           2   3.7907846811225093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1637050705421417     
 Born           1   2.2617553434240566E-002
 Born           2   3.3530654894866580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824505483391357     
 Born           1   2.2617553434407935E-002
 Born           2   3.3530654903493007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1637052085543362     
 Born           1   2.4511619766146742E-002
 Born           2   3.7907846804625432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1375926931508584     
 Born           1   2.2617553434602356E-002
 Born           2   3.3530654906664278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824505483471302     
 Born           1   2.2617553434231087E-002
 Born           2   3.3530654896983566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195138847112160     
 Born           1   2.2617553434429925E-002
 Born           2   3.3530654896103661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1448578799930320     
 Born           1   2.4511619766140597E-002
 Born           2   3.7907846805817031E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.38228872181764     
 Born           1   1.7309583786750318E-002
 Born           2   1.8416298069467232E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.245312646937979     
 Born           1   2.4511619766181606E-002
 Born           2   3.7907846800300536E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1375926931483991     
 Born           1   2.2617553434619218E-002
 Born           2   3.3530654901306646E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1195138846950086     
 Born           1   2.2617553434411297E-002
 Born           2   3.3530654895872462E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2824505483409308     
 Born           1   2.2617553434446776E-002
 Born           2   3.3530654899336176E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1448578799908833     
 Born           1   2.4511619766156737E-002
 Born           2   3.7907846811225093E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1637050705421417     
 Born           1   2.2617553434240566E-002
 Born           2   3.3530654894866580E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2824505483391357     
 Born           1   2.2617553434407935E-002
 Born           2   3.3530654903493007E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1637052085543362     
 Born           1   2.4511619766146742E-002
 Born           2   3.7907846804625432E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1375926931508584     
 Born           1   2.2617553434602356E-002
 Born           2   3.3530654906664278E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2824505483471302     
 Born           1   2.2617553434231087E-002
 Born           2   3.3530654896983566E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1195138847112160     
 Born           1   2.2617553434429925E-002
 Born           2   3.3530654896103661E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1448578799930320     
 Born           1   2.4511619766140597E-002
 Born           2   3.7907846805817031E-005
 end RHOVAL
10.11.2023 12:19:17:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:17:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71155699
          p =  0.74931028
          d =  9.54693756
          ns   9.54693756
          -------------------
          TOT 11.00490166
   ==========================
      2   s =  0.70895791
          p =  0.70719859
          d =  9.53972493
          ns   9.53972493
          -------------------
          TOT 10.95259322
   ==========================
      3   s =  0.70895789
          p =  0.70719857
          d =  9.53972487
          ns   9.53972487
          -------------------
          TOT 10.95259311
   ==========================
      4   s =  0.70895789
          p =  0.70719857
          d =  9.53972487
          ns   9.53972487
          -------------------
          TOT 10.95259311
   ==========================
      5   s =  0.70895789
          p =  0.70719857
          d =  9.53972487
          ns   9.53972487
          -------------------
          TOT 10.95259311
   ==========================
      6   s =  0.70895791
          p =  0.70719859
          d =  9.53972493
          ns   9.53972493
          -------------------
          TOT 10.95259322
   ==========================
      7   s =  0.70895789
          p =  0.70719857
          d =  9.53972487
          ns   9.53972487
          -------------------
          TOT 10.95259311
   ==========================
      8   s =  0.70895789
          p =  0.70719857
          d =  9.53972487
          ns   9.53972487
          -------------------
          TOT 10.95259311
   ==========================
      9   s =  0.70895791
          p =  0.70719859
          d =  9.53972493
          ns   9.53972493
          -------------------
          TOT 10.95259322
   ==========================
     10   s =  0.70895789
          p =  0.70719857
          d =  9.53972487
          ns   9.53972487
          -------------------
          TOT 10.95259311
   ==========================
     11   s =  0.70895789
          p =  0.70719857
          d =  9.53972487
          ns   9.53972487
          -------------------
          TOT 10.95259311
   ==========================
     12   s =  0.70895789
          p =  0.70719857
          d =  9.53972487
          ns   9.53972487
          -------------------
          TOT 10.95259311
   ==========================
     13   s =  0.70895791
          p =  0.70719859
          d =  9.53972493
          ns   9.53972493
          -------------------
          TOT 10.95259322

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

10.11.2023 12:19:17:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:17:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:19:17:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:17:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004902
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =     0.004902

  Atom    2 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047407

  Atom    3 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047407

  Atom    4 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047407

  Atom    5 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047407

  Atom    6 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047407

  Atom    7 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047407

  Atom    8 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047407

  Atom    9 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047407

  Atom   10 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047407

  Atom   11 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047407

  Atom   12 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047407

  Atom   13 charge in wigner seitz cell =   28.952593
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047407

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:19:17:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:17:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:17:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:17:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:19:17:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:17:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:17:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:17:  >>>>>>>>>>>>>>>>>>>>> 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 12:19:18:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:18:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:18:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:18:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:18:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:18:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.8804D-06
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.2636D-07
      rms-error for atom  2 :v+ + v- =  7.0103D-07
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.3702D-07
      rms-error for atom  3 :v+ + v- =  7.4523D-07
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.4326D-07
      rms-error for atom  4 :v+ + v- =  7.4523D-07
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.4326D-07
      rms-error for atom  5 :v+ + v- =  7.4523D-07
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.4326D-07
      rms-error for atom  6 :v+ + v- =  7.0103D-07
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.3702D-07
      rms-error for atom  7 :v+ + v- =  7.4523D-07
      rms-error non spherical contribution for atom   7 :v+ + v- =  3.4326D-07
      rms-error for atom  8 :v+ + v- =  7.4523D-07
      rms-error non spherical contribution for atom   8 :v+ + v- =  3.4326D-07
      rms-error for atom  9 :v+ + v- =  7.0103D-07
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.3702D-07
      rms-error for atom 10 :v+ + v- =  7.4523D-07
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.4326D-07
      rms-error for atom 11 :v+ + v- =  7.4523D-07
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.4326D-07
      rms-error for atom 12 :v+ + v- =  7.4522D-07
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.4326D-07
      rms-error for atom 13 :v+ + v- =  7.0103D-07
      rms-error non spherical contribution for atom  13 :v+ + v- =  3.3702D-07
      ITERATION  13 average rms-error : v+ + v- =  9.3469D-07
10.11.2023 12:19:18:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:18:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):  13
      amj , ---> j=2, 12
           3.98D-03  1.70D-01  3.74D-02  7.67D-02 -3.16D-01 -9.93D-02  5.40D-02
           2.06D-01  1.09D+00 -4.22D-01  8.91D+00
10.11.2023 12:19:18:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:18:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.0610393294089125E-013
 cutting pot. ispin           1 iatom           1 ilm           3 rms   8.2185279599207892E-012
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.2893946954984751E-012
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.7496743546627275E-014
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.1815977289407171E-014
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.3546934356145172E-014
 cutting pot. ispin           1 iatom           1 ilm           9 rms   5.2681920247347726E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.9851082637948478E-014
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.1062114596791989E-015
 cutting pot. ispin           1 iatom           1 ilm          12 rms   2.4090042285258282E-014
 cutting pot. ispin           1 iatom           1 ilm          13 rms   9.6191847612801398E-013
 cutting pot. ispin           1 iatom           1 ilm          14 rms   9.3965102589186908E-014
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.0163618149208192E-014
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.1890650829962143E-013
 cutting pot. ispin           1 iatom           1 ilm          17 rms   7.2701293311034604E-016
 cutting pot. ispin           1 iatom           1 ilm          18 rms   5.7158197573693334E-015
 cutting pot. ispin           1 iatom           1 ilm          19 rms   7.3360307204243915E-015
 cutting pot. ispin           1 iatom           1 ilm          20 rms   2.9376825923547719E-015
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.2502752220019523E-015
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.0777967640670921E-014
 cutting pot. ispin           1 iatom           1 ilm          24 rms   3.7882180791955380E-015
 cutting pot. ispin           1 iatom           2 ilm           3 rms   4.8820783898903508E-012
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.0317922187332297E-012
 cutting pot. ispin           1 iatom           2 ilm           8 rms   9.8769746946806514E-013
 cutting pot. ispin           1 iatom           2 ilm           9 rms   8.7092130712003468E-014
 cutting pot. ispin           1 iatom           2 ilm          11 rms   5.8440674073381236E-014
 cutting pot. ispin           1 iatom           2 ilm          13 rms   5.5957392858379944E-013
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.7184493562183303E-014
 cutting pot. ispin           1 iatom           2 ilm          17 rms   1.3118068854305519E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.0254923494549145E-013
 cutting pot. ispin           1 iatom           2 ilm          20 rms   3.9042075315269355E-014
 cutting pot. ispin           1 iatom           2 ilm          22 rms   3.7100741592757253E-014
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.4981293765246722E-014
 cutting pot. ispin           1 iatom           2 ilm          24 rms   9.7998611977114346E-014
 cutting pot. ispin           1 iatom           3 ilm           2 rms   6.5354547062999466E-015
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.2178856116927741E-014
 cutting pot. ispin           1 iatom           3 ilm           6 rms   3.6673211918039383E-014
 cutting pot. ispin           1 iatom           3 ilm          10 rms   1.1870378909655855E-014
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.2606624275837229E-015
 cutting pot. ispin           1 iatom           3 ilm          12 rms   6.4598367014571242E-015
 cutting pot. ispin           1 iatom           3 ilm          17 rms   6.5729722381474848E-016
 cutting pot. ispin           1 iatom           3 ilm          18 rms   4.4527298865259845E-015
 cutting pot. ispin           1 iatom           3 ilm          19 rms   3.8567998016777375E-015
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.6333011432641438E-015
 cutting pot. ispin           1 iatom           4 ilm           4 rms   7.5915362089069155E-013
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.7672535735833538E-013
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.3888025612124612E-013
 cutting pot. ispin           1 iatom           4 ilm          11 rms   1.0548700438714705E-014
 cutting pot. ispin           1 iatom           4 ilm          14 rms   5.2349644351409128E-014
 cutting pot. ispin           1 iatom           4 ilm          16 rms   6.8812965631608667E-014
 cutting pot. ispin           1 iatom           4 ilm          17 rms   7.5883431079100943E-016
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.9599273448891622E-014
 cutting pot. ispin           1 iatom           4 ilm          22 rms   5.3523856602969274E-015
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.4437729288748459E-014
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.1248001786634756E-013
 cutting pot. ispin           1 iatom           5 ilm           5 rms   5.8438803482652437E-014
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.2708492986379165E-015
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.6397628284195272E-014
 cutting pot. ispin           1 iatom           5 ilm          11 rms   1.4029809394445409E-015
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.3277772782679049E-014
 cutting pot. ispin           1 iatom           5 ilm          17 rms   6.5744689416768591E-016
 cutting pot. ispin           1 iatom           5 ilm          18 rms   6.4908859843393534E-015
 cutting pot. ispin           1 iatom           5 ilm          19 rms   6.2981304048434154E-015
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.4635064843422143E-015
 cutting pot. ispin           1 iatom           6 ilm           3 rms   5.0371240165340707E-012
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.0630549265596248E-012
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.0335598899192236E-012
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.3550992645101303E-013
 cutting pot. ispin           1 iatom           6 ilm          11 rms   5.7645151419954074E-014
 cutting pot. ispin           1 iatom           6 ilm          13 rms   5.7817261603271093E-013
 cutting pot. ispin           1 iatom           6 ilm          15 rms   7.3451750683756826E-015
 cutting pot. ispin           1 iatom           6 ilm          17 rms   1.4643380872120385E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.0566354779368993E-013
 cutting pot. ispin           1 iatom           6 ilm          20 rms   4.0002623276892293E-014
 cutting pot. ispin           1 iatom           6 ilm          22 rms   3.8703350348580479E-014
 cutting pot. ispin           1 iatom           6 ilm          23 rms   3.8644355386228620E-014
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.0264085525819165E-013
 cutting pot. ispin           1 iatom           7 ilm           4 rms   6.3488566800064894E-013
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.3777040450060785E-013
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.3485374550042978E-013
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.1550626081419960E-014
 cutting pot. ispin           1 iatom           7 ilm          14 rms   4.3865948190890049E-014
 cutting pot. ispin           1 iatom           7 ilm          16 rms   5.5782194736089455E-014
 cutting pot. ispin           1 iatom           7 ilm          17 rms   7.1181755754317588E-016
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.5318917734403417E-014
 cutting pot. ispin           1 iatom           7 ilm          22 rms   5.1319828116573531E-015
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.3736596622264590E-014
 cutting pot. ispin           1 iatom           8 ilm           4 rms   8.3684548734419200E-013
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.5664130583562570E-013
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.1060373958285145E-013
 cutting pot. ispin           1 iatom           8 ilm          11 rms   7.8681499921810165E-015
 cutting pot. ispin           1 iatom           8 ilm          14 rms   5.9161223813182608E-014
 cutting pot. ispin           1 iatom           8 ilm          16 rms   7.6154039272130299E-014
 cutting pot. ispin           1 iatom           8 ilm          17 rms   9.1112289285306887E-016
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.7203426066461017E-014
 cutting pot. ispin           1 iatom           8 ilm          22 rms   8.0228473495092499E-015
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.0753089276177706E-014
 cutting pot. ispin           1 iatom           9 ilm           3 rms   4.7608912082064070E-012
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.0249162735129519E-012
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.0024098567325816E-012
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.3839658176285068E-013
 cutting pot. ispin           1 iatom           9 ilm          11 rms   5.9629540249421437E-014
 cutting pot. ispin           1 iatom           9 ilm          13 rms   5.4376256825796149E-013
 cutting pot. ispin           1 iatom           9 ilm          15 rms   7.0472130702095773E-015
 cutting pot. ispin           1 iatom           9 ilm          17 rms   1.0793617059278211E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.0178820526820034E-013
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.8659932161872341E-014
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.7589497469102905E-014
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.8326911369322089E-014
 cutting pot. ispin           1 iatom           9 ilm          24 rms   9.9412313546696621E-014
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.0148309588280901E-013
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.1818414870818068E-014
 cutting pot. ispin           1 iatom          10 ilm           6 rms   3.1048775724164886E-014
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.0374136797288059E-014
 cutting pot. ispin           1 iatom          10 ilm          11 rms   1.0103035493723985E-015
 cutting pot. ispin           1 iatom          10 ilm          12 rms   9.6153637174749093E-015
 cutting pot. ispin           1 iatom          10 ilm          17 rms   8.2926116203802252E-016
 cutting pot. ispin           1 iatom          10 ilm          18 rms   5.2577541947285679E-015
 cutting pot. ispin           1 iatom          10 ilm          19 rms   2.8959809692275210E-015
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.6560811493459776E-015
 cutting pot. ispin           1 iatom          11 ilm           4 rms   7.5738126524411198E-013
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.1075181873702464E-013
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.9039222683844055E-013
 cutting pot. ispin           1 iatom          11 ilm          11 rms   9.4804350929590961E-015
 cutting pot. ispin           1 iatom          11 ilm          14 rms   5.4842785388771543E-014
 cutting pot. ispin           1 iatom          11 ilm          16 rms   6.7766722166040145E-014
 cutting pot. ispin           1 iatom          11 ilm          17 rms   7.7247186813158479E-016
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.2167526415134822E-014
 cutting pot. ispin           1 iatom          11 ilm          22 rms   7.4495549401498335E-015
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.8683529420174039E-014
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.8507577467420248E-013
 cutting pot. ispin           1 iatom          12 ilm           5 rms   5.0466312145961532E-014
 cutting pot. ispin           1 iatom          12 ilm           6 rms   3.7948519493848946E-014
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.7012938337175382E-014
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.9385517681728372E-015
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.3821310034430800E-014
 cutting pot. ispin           1 iatom          12 ilm          17 rms   7.9643895205760944E-016
 cutting pot. ispin           1 iatom          12 ilm          18 rms   3.9447503666990470E-015
 cutting pot. ispin           1 iatom          12 ilm          19 rms   5.6239075828132389E-015
 cutting pot. ispin           1 iatom          12 ilm          20 rms   2.6938953312577148E-015
 cutting pot. ispin           1 iatom          13 ilm           3 rms   4.8946037449481732E-012
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.0407209861464437E-012
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.0237938704952154E-012
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.4318501291956999E-013
 cutting pot. ispin           1 iatom          13 ilm          11 rms   5.9160446852378829E-014
 cutting pot. ispin           1 iatom          13 ilm          13 rms   5.5932734423573564E-013
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.7488089959994755E-014
 cutting pot. ispin           1 iatom          13 ilm          17 rms   1.0670334889616867E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.0318014685046853E-013
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.8982890970832845E-014
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.8688508769432505E-014
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.6984132449630450E-014
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.0155155742675575E-013
10.11.2023 12:19:18:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:18:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:18:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:18:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.33856687 p =  -428.61234676

       valence  contribution :  s =    -0.29101288 p =    -0.20834808
                                d =    -1.84854227
                                ns      0.00087662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.29794024
                                   band energy per atom :   -2.3470266125

     coulomb  contribution :   0   1423.36873705  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000872
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36872833

     ex.-cor. contribution :   0   -130.08380485  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146191
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08234294

     eff. pot. contribution     :  -2704.45175730
     total double counting contribution                 :  -1411.16537190

   Total contribution of atom  1 = -3309.46331214
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701768 p =  -428.54665987

       valence  contribution :  s =    -0.27767977 p =    -0.19175621
                                d =    -1.79166575
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11369008
                                   band energy per atom :   -2.2600125259

     coulomb  contribution :   0   1422.65550737  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65539844

     ex.-cor. contribution :   0   -130.04650879  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163488
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495515

     eff. pot. contribution     :  -2703.91122529
     total double counting contribution                 :  -1411.30078199

   Total contribution of atom  2 = -3309.41447207
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701774 p =  -428.54665983

       valence  contribution :  s =    -0.27767976 p =    -0.19175621
                                d =    -1.79166551
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11368984
                                   band energy per atom :   -2.2600122698

     coulomb  contribution :   0   1422.65550240  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65539347

     ex.-cor. contribution :   0   -130.04650860  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163488
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495496

     eff. pot. contribution     :  -2703.91122069
     total double counting contribution                 :  -1411.30078218

   Total contribution of atom  3 = -3309.41447202
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701774 p =  -428.54665983

       valence  contribution :  s =    -0.27767976 p =    -0.19175621
                                d =    -1.79166551
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11368984
                                   band energy per atom :   -2.2600122698

     coulomb  contribution :   0   1422.65550240  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65539347

     ex.-cor. contribution :   0   -130.04650860  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163488
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495496

     eff. pot. contribution     :  -2703.91122069
     total double counting contribution                 :  -1411.30078218

   Total contribution of atom  4 = -3309.41447202
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701774 p =  -428.54665983

       valence  contribution :  s =    -0.27767976 p =    -0.19175621
                                d =    -1.79166551
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11368984
                                   band energy per atom :   -2.2600122698

     coulomb  contribution :   0   1422.65550240  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65539347

     ex.-cor. contribution :   0   -130.04650860  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163488
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495496

     eff. pot. contribution     :  -2703.91122069
     total double counting contribution                 :  -1411.30078218

   Total contribution of atom  5 = -3309.41447202
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701768 p =  -428.54665987

       valence  contribution :  s =    -0.27767977 p =    -0.19175621
                                d =    -1.79166575
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11369008
                                   band energy per atom :   -2.2600125259

     coulomb  contribution :   0   1422.65550737  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65539844

     ex.-cor. contribution :   0   -130.04650879  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163488
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495515

     eff. pot. contribution     :  -2703.91122529
     total double counting contribution                 :  -1411.30078199

   Total contribution of atom  6 = -3309.41447207
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701774 p =  -428.54665983

       valence  contribution :  s =    -0.27767976 p =    -0.19175621
                                d =    -1.79166551
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11368984
                                   band energy per atom :   -2.2600122698

     coulomb  contribution :   0   1422.65550240  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65539347

     ex.-cor. contribution :   0   -130.04650860  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163488
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495496

     eff. pot. contribution     :  -2703.91122069
     total double counting contribution                 :  -1411.30078218

   Total contribution of atom  7 = -3309.41447202
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701774 p =  -428.54665983

       valence  contribution :  s =    -0.27767976 p =    -0.19175621
                                d =    -1.79166551
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11368984
                                   band energy per atom :   -2.2600122698

     coulomb  contribution :   0   1422.65550240  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65539347

     ex.-cor. contribution :   0   -130.04650860  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163488
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495496

     eff. pot. contribution     :  -2703.91122069
     total double counting contribution                 :  -1411.30078218

   Total contribution of atom  8 = -3309.41447202
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701768 p =  -428.54665987

       valence  contribution :  s =    -0.27767977 p =    -0.19175621
                                d =    -1.79166575
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11369008
                                   band energy per atom :   -2.2600125259

     coulomb  contribution :   0   1422.65550737  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65539844

     ex.-cor. contribution :   0   -130.04650879  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163488
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495515

     eff. pot. contribution     :  -2703.91122529
     total double counting contribution                 :  -1411.30078199

   Total contribution of atom  9 = -3309.41447207
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701774 p =  -428.54665983

       valence  contribution :  s =    -0.27767976 p =    -0.19175621
                                d =    -1.79166551
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11368984
                                   band energy per atom :   -2.2600122698

     coulomb  contribution :   0   1422.65550240  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65539347

     ex.-cor. contribution :   0   -130.04650860  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163488
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495496

     eff. pot. contribution     :  -2703.91122069
     total double counting contribution                 :  -1411.30078218

   Total contribution of atom 10 = -3309.41447202
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701774 p =  -428.54665983

       valence  contribution :  s =    -0.27767976 p =    -0.19175621
                                d =    -1.79166551
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11368984
                                   band energy per atom :   -2.2600122698

     coulomb  contribution :   0   1422.65550240  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65539347

     ex.-cor. contribution :   0   -130.04650860  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163488
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495496

     eff. pot. contribution     :  -2703.91122069
     total double counting contribution                 :  -1411.30078218

   Total contribution of atom 11 = -3309.41447202
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701774 p =  -428.54665983

       valence  contribution :  s =    -0.27767976 p =    -0.19175621
                                d =    -1.79166551
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11368984
                                   band energy per atom :   -2.2600122698

     coulomb  contribution :   0   1422.65550240  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65539347

     ex.-cor. contribution :   0   -130.04650860  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163488
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495496

     eff. pot. contribution     :  -2703.91122069
     total double counting contribution                 :  -1411.30078218

   Total contribution of atom 12 = -3309.41447202
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30701768 p =  -428.54665987

       valence  contribution :  s =    -0.27767977 p =    -0.19175621
                                d =    -1.79166575
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11369008
                                   band energy per atom :   -2.2600125259

     coulomb  contribution :   0   1422.65550737  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65539844

     ex.-cor. contribution :   0   -130.04650879  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163488
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495515

     eff. pot. contribution     :  -2703.91122529
     total double counting contribution                 :  -1411.30078199

   Total contribution of atom 13 = -3309.41447207
                                   sum of band energies :  -29.4671748745
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43697658
                                eV  :  -585354.67301596
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:19:18:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           14
10.11.2023 12:19:18:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1061.8787761744693     
 Born           1   1.2397167497788394E-002
 Born           2   1.0018511140202312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2030747694471691     
 Born           1   1.7736904694506391E-002
 Born           2   2.0466677382057628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057916308978148     
 Born           1   1.6265965883045859E-002
 Born           2   1.8071339784379453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057927252219550     
 Born           1   1.6265965882943566E-002
 Born           2   1.8071339772334122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107301396629762     
 Born           1   1.6265965883077063E-002
 Born           2   1.8071339787969375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057888720936946     
 Born           1   1.7736904694519374E-002
 Born           2   2.0466677364739633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107367531554347     
 Born           1   1.6265965882953006E-002
 Born           2   1.8071339797792531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107378474876844     
 Born           1   1.6265965882929907E-002
 Born           2   1.8071339783952148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107367520894208     
 Born           1   1.7736904694498661E-002
 Born           2   2.0466677386241337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057916308582474     
 Born           1   1.6265965883034788E-002
 Born           2   1.8071339788042264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107301396055972     
 Born           1   1.6265965882958876E-002
 Born           2   1.8071339791372106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057927249234596     
 Born           1   1.6265965883024626E-002
 Born           2   1.8071339798050378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057888720534619     
 Born           1   1.7736904694491924E-002
 Born           2   2.0466677370069781E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8824277077645     
 Born           1   1.2397167497788394E-002
 Born           2   1.0018511140202312E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6103271526918590     
 Born           1   1.7736904694506391E-002
 Born           2   2.0466677382057628E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6057916308978148     
 Born           1   1.6265965883045859E-002
 Born           2   1.8071339784379453E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6057927252219550     
 Born           1   1.6265965882943566E-002
 Born           2   1.8071339772334122E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2107301396629762     
 Born           1   1.6265965883077063E-002
 Born           2   1.8071339787969375E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6057888720936946     
 Born           1   1.7736904694519374E-002
 Born           2   2.0466677364739633E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2107367531554347     
 Born           1   1.6265965882953006E-002
 Born           2   1.8071339797792531E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2107378474876844     
 Born           1   1.6265965882929907E-002
 Born           2   1.8071339783952148E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2107367520894208     
 Born           1   1.7736904694498661E-002
 Born           2   2.0466677386241337E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6057916308582474     
 Born           1   1.6265965883034788E-002
 Born           2   1.8071339788042264E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2107301396055972     
 Born           1   1.6265965882958876E-002
 Born           2   1.8071339791372106E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6057927249234596     
 Born           1   1.6265965883024626E-002
 Born           2   1.8071339798050378E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6057888720534619     
 Born           1   1.7736904694491924E-002
 Born           2   2.0466677370069781E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.335084790120277     
 Born           1   1.2269892179749364E-002
 Born           2   9.8963395448248990E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1339368609178484     
 Born           1   1.7563230203300612E-002
 Born           2   2.0233028835474052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995962359208384     
 Born           1   1.6106034251285477E-002
 Born           2   1.7864271152210274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995973270521446     
 Born           1   1.6106034251173556E-002
 Born           2   1.7864271155307335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983419801034021     
 Born           1   1.6106034251304517E-002
 Born           2   1.7864271150867754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995934833687748     
 Born           1   1.7563230203317279E-002
 Born           2   2.0233028837238845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983485778945093     
 Born           1   1.6106034251204090E-002
 Born           2   1.7864271148551383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983496690339006     
 Born           1   1.6106034251179079E-002
 Born           2   1.7864271129139909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983485768315321     
 Born           1   1.7563230203315565E-002
 Born           2   2.0233028822777082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995962358813958     
 Born           1   1.6106034251255005E-002
 Born           2   1.7864271154872122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983419800462043     
 Born           1   1.6106034251198963E-002
 Born           2   1.7864271155434332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995973267546120     
 Born           1   1.6106034251284027E-002
 Born           2   1.7864271150148426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995934833286682     
 Born           1   1.7563230203288781E-002
 Born           2   2.0233028798064076E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8496720140392     
 Born           1   1.2269892179749364E-002
 Born           2   9.8963395448248990E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5375876038443215     
 Born           1   1.7563230203300612E-002
 Born           2   2.0233028835474052E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5995962359208384     
 Born           1   1.6106034251285477E-002
 Born           2   1.7864271152210274E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5995973270521446     
 Born           1   1.6106034251173556E-002
 Born           2   1.7864271155307335E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1983419801034021     
 Born           1   1.6106034251304517E-002
 Born           2   1.7864271150867754E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5995934833687748     
 Born           1   1.7563230203317279E-002
 Born           2   2.0233028837238845E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1983485778945093     
 Born           1   1.6106034251204090E-002
 Born           2   1.7864271148551383E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1983496690339006     
 Born           1   1.6106034251179079E-002
 Born           2   1.7864271129139909E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1983485768315321     
 Born           1   1.7563230203315565E-002
 Born           2   2.0233028822777082E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5995962358813958     
 Born           1   1.6106034251255005E-002
 Born           2   1.7864271154872122E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1983419800462043     
 Born           1   1.6106034251198963E-002
 Born           2   1.7864271155434332E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5995973267546120     
 Born           1   1.6106034251284027E-002
 Born           2   1.7864271150148426E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5995934833286682     
 Born           1   1.7563230203288781E-002
 Born           2   2.0233028798064076E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.016372702157412     
 Born           1   1.2008578547521003E-002
 Born           2   9.6562533166111468E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9911605916033515     
 Born           1   1.7203530501485775E-002
 Born           2   1.9763792405603069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872037145618210     
 Born           1   1.5775130599895475E-002
 Born           2   1.7449059829902099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872047992645246     
 Born           1   1.5775130599802380E-002
 Born           2   1.7449059851973446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735619693690360     
 Born           1   1.5775130599946698E-002
 Born           2   1.7449059839605979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872009745438209     
 Born           1   1.7203530501480570E-002
 Born           2   1.9763792414556431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735685356549617     
 Born           1   1.5775130599848808E-002
 Born           2   1.7449059840804917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735696203657069     
 Born           1   1.5775130599785723E-002
 Born           2   1.7449059836348714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735685345977913     
 Born           1   1.7203530501469413E-002
 Born           2   1.9763792427701304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872037145226345     
 Born           1   1.5775130599869274E-002
 Born           2   1.7449059845018354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735619693121979     
 Born           1   1.5775130599846889E-002
 Born           2   1.7449059842106831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872047989689251     
 Born           1   1.5775130599920209E-002
 Born           2   1.7449059847555583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872009745039630     
 Born           1   1.7203530501458595E-002
 Born           2   1.9763792419294726E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2600012133032     
 Born           1   1.2008578547521003E-002
 Born           2   9.6562533166111468E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3874997389701509     
 Born           1   1.7203530501485775E-002
 Born           2   1.9763792405603069E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5872037145618210     
 Born           1   1.5775130599895475E-002
 Born           2   1.7449059829902099E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5872047992645246     
 Born           1   1.5775130599802380E-002
 Born           2   1.7449059851973446E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1735619693690360     
 Born           1   1.5775130599946698E-002
 Born           2   1.7449059839605979E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5872009745438209     
 Born           1   1.7203530501480570E-002
 Born           2   1.9763792414556431E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1735685356549617     
 Born           1   1.5775130599848808E-002
 Born           2   1.7449059840804917E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1735696203657069     
 Born           1   1.5775130599785723E-002
 Born           2   1.7449059836348714E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1735685345977913     
 Born           1   1.7203530501469413E-002
 Born           2   1.9763792427701304E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5872037145226345     
 Born           1   1.5775130599869274E-002
 Born           2   1.7449059845018354E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1735619693121979     
 Born           1   1.5775130599846889E-002
 Born           2   1.7449059842106831E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5872047989689251     
 Born           1   1.5775130599920209E-002
 Born           2   1.7449059847555583E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5872009745039630     
 Born           1   1.7203530501458595E-002
 Born           2   1.9763792419294726E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.803380649133306     
 Born           1   1.1916794046534370E-002
 Born           2   9.5742310844558429E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9423849988265514     
 Born           1   1.7076442687446847E-002
 Born           2   1.9602542816178467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809976944066406     
 Born           1   1.5658288461615256E-002
 Born           2   1.7306425428617116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809987761111981     
 Born           1   1.5658288461496733E-002
 Born           2   1.7306425437597023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611521947339654     
 Born           1   1.5658288461670045E-002
 Born           2   1.7306425412264738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809949607189147     
 Born           1   1.7076442687440980E-002
 Born           2   1.9602542785354734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611587453574366     
 Born           1   1.5658288461567697E-002
 Born           2   1.7306425416662662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611598270700076     
 Born           1   1.5658288461508810E-002
 Born           2   1.7306425416852129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611587443028544     
 Born           1   1.7076442687436865E-002
 Born           2   1.9602542785751637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809976943675643     
 Born           1   1.5658288461578993E-002
 Born           2   1.7306425426115624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611521946772907     
 Born           1   1.5658288461544569E-002
 Born           2   1.7306425439011545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809987758164703     
 Born           1   1.5658288461623347E-002
 Born           2   1.7306425431197388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809949606791767     
 Born           1   1.7076442687434502E-002
 Born           2   1.9602542782407409E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4356721308638     
 Born           1   1.1916794046534370E-002
 Born           2   9.5742310844558429E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3359729207967392     
 Born           1   1.7076442687446847E-002
 Born           2   1.9602542816178467E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5809976944066406     
 Born           1   1.5658288461615256E-002
 Born           2   1.7306425428617116E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5809987761111981     
 Born           1   1.5658288461496733E-002
 Born           2   1.7306425437597023E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1611521947339654     
 Born           1   1.5658288461670045E-002
 Born           2   1.7306425412264738E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5809949607189147     
 Born           1   1.7076442687440980E-002
 Born           2   1.9602542785354734E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1611587453574366     
 Born           1   1.5658288461567697E-002
 Born           2   1.7306425416662662E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1611598270700076     
 Born           1   1.5658288461508810E-002
 Born           2   1.7306425416852129E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1611587443028544     
 Born           1   1.7076442687436865E-002
 Born           2   1.9602542785751637E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5809976943675643     
 Born           1   1.5658288461578993E-002
 Born           2   1.7306425426115624E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1611521946772907     
 Born           1   1.5658288461544569E-002
 Born           2   1.7306425439011545E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5809987758164703     
 Born           1   1.5658288461623347E-002
 Born           2   1.7306425431197388E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5809949606791767     
 Born           1   1.7076442687434502E-002
 Born           2   1.9602542782407409E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.5809976943972752     
 Born           1   1.1940120541855443E-002
 Born           2   9.6021304409454161E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9557998454340937     
 Born           1   1.7106662231625023E-002
 Born           2   1.9657084808197992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731401117327048     
 Born           1   1.5686293013248996E-002
 Born           2   1.7354673245825954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731411903701096     
 Born           1   1.5686293013145707E-002
 Born           2   1.7354673237005969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454391020601724     
 Born           1   1.5686293013259044E-002
 Born           2   1.7354673232480618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731373861760618     
 Born           1   1.7106662231621651E-002
 Born           2   1.9657084813213220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454456333511205     
 Born           1   1.5686293013201600E-002
 Born           2   1.7354673214072864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454467119965122     
 Born           1   1.5686293013145228E-002
 Born           2   1.7354673231755036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454456322987943     
 Born           1   1.7106662231579649E-002
 Born           2   1.9657084811881034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731401116937391     
 Born           1   1.5686293013232083E-002
 Born           2   1.7354673222990484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454391020036523     
 Born           1   1.5686293013199182E-002
 Born           2   1.7354673230740988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731411900761909     
 Born           1   1.5686293013259696E-002
 Born           2   1.7354673253902267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731373861364393     
 Born           1   1.7106662231580888E-002
 Born           2   1.9657084828083992E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6643466683954     
 Born           1   1.1940120541855443E-002
 Born           2   9.6021304409454161E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3487947597754006     
 Born           1   1.7106662231625023E-002
 Born           2   1.9657084808197992E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5731401117327048     
 Born           1   1.5686293013248996E-002
 Born           2   1.7354673245825954E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5731411903701096     
 Born           1   1.5686293013145707E-002
 Born           2   1.7354673237005969E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1454391020601724     
 Born           1   1.5686293013259044E-002
 Born           2   1.7354673232480618E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5731373861760618     
 Born           1   1.7106662231621651E-002
 Born           2   1.9657084813213220E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1454456333511205     
 Born           1   1.5686293013201600E-002
 Born           2   1.7354673214072864E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1454467119965122     
 Born           1   1.5686293013145228E-002
 Born           2   1.7354673231755036E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1454456322987943     
 Born           1   1.7106662231579649E-002
 Born           2   1.9657084811881034E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5731401116937391     
 Born           1   1.5686293013232083E-002
 Born           2   1.7354673222990484E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1454391020036523     
 Born           1   1.5686293013199182E-002
 Born           2   1.7354673230740988E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5731411900761909     
 Born           1   1.5686293013259696E-002
 Born           2   1.7354673253902267E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5731373861364393     
 Born           1   1.7106662231580888E-002
 Born           2   1.9657084828083992E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9495318594473976     
 Born           1   1.1982852819352682E-002
 Born           2   9.6530365669742179E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9803293762996961     
 Born           1   1.7162091148834026E-002
 Born           2   1.9756621169509298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591711758262616     
 Born           1   1.5737651468552435E-002
 Born           2   1.7442722167649333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591722490131668     
 Born           1   1.5737651468425179E-002
 Born           2   1.7442722197429135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175049142846643     
 Born           1   1.5737651468587171E-002
 Born           2   1.7442722166689740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591684647260360     
 Born           1   1.7162091148801101E-002
 Born           2   1.9756621175689213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175114112065954     
 Born           1   1.5737651468488798E-002
 Born           2   1.7442722171043045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175124844014261     
 Born           1   1.5737651468433592E-002
 Born           2   1.7442722177248961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175114101582810     
 Born           1   1.7162091148812647E-002
 Born           2   1.9756621161714260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591711757874887     
 Born           1   1.5737651468505670E-002
 Born           2   1.7442722168893621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175049142284257     
 Born           1   1.5737651468486959E-002
 Born           2   1.7442722173050070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591722487206754     
 Born           1   1.5737651468545711E-002
 Born           2   1.7442722174296560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591684646866018     
 Born           1   1.7162091148774750E-002
 Born           2   1.9756621173351521E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7524292239391     
 Born           1   1.1982852819352682E-002
 Born           2   9.6530365669742179E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3722593484597061     
 Born           1   1.7162091148834026E-002
 Born           2   1.9756621169509298E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5591711758262616     
 Born           1   1.5737651468552435E-002
 Born           2   1.7442722167649333E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5591722490131668     
 Born           1   1.5737651468425179E-002
 Born           2   1.7442722197429135E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1175049142846643     
 Born           1   1.5737651468587171E-002
 Born           2   1.7442722166689740E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5591684647260360     
 Born           1   1.7162091148801101E-002
 Born           2   1.9756621175689213E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1175114112065954     
 Born           1   1.5737651468488798E-002
 Born           2   1.7442722171043045E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1175124844014261     
 Born           1   1.5737651468433592E-002
 Born           2   1.7442722177248961E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1175114101582810     
 Born           1   1.7162091148812647E-002
 Born           2   1.9756621161714260E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5591711757874887     
 Born           1   1.5737651468505670E-002
 Born           2   1.7442722168893621E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1175049142284257     
 Born           1   1.5737651468486959E-002
 Born           2   1.7442722173050070E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5591722487206754     
 Born           1   1.5737651468545711E-002
 Born           2   1.7442722174296560E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5591684646866018     
 Born           1   1.7162091148774750E-002
 Born           2   1.9756621173351521E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7914316820685405     
 Born           1   1.2046324481887142E-002
 Born           2   9.7281974232204555E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0166636192485630     
 Born           1   1.7244574950364570E-002
 Born           2   1.9903620051446692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393690691847479     
 Born           1   1.5814060898570258E-002
 Born           2   1.7572754208652207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393701346500070     
 Born           1   1.5814060898467631E-002
 Born           2   1.7572754209298666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779059217887426     
 Born           1   1.5814060898592264E-002
 Born           2   1.7572754204776842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393663785804415     
 Born           1   1.7244574950382854E-002
 Born           2   1.9903620052476912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779123699891047     
 Born           1   1.5814060898524704E-002
 Born           2   1.7572754197680264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779134354622215     
 Born           1   1.5814060898438856E-002
 Born           2   1.7572754208760489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779123689464845     
 Born           1   1.7244574950378212E-002
 Born           2   1.9903620036176145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393690691462467     
 Born           1   1.5814060898541649E-002
 Born           2   1.7572754213084372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779059217329028     
 Born           1   1.5814060898516873E-002
 Born           2   1.7572754186296026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393701343595474     
 Born           1   1.5814060898570247E-002
 Born           2   1.7572754198180353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393663785412848     
 Born           1   1.7244574950373869E-002
 Born           2   1.9903620038043619E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8232854776161     
 Born           1   1.2046324481887142E-002
 Born           2   9.7281974232204555E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4070585193142717     
 Born           1   1.7244574950364570E-002
 Born           2   1.9903620051446692E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5393690691847479     
 Born           1   1.5814060898570258E-002
 Born           2   1.7572754208652207E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5393701346500070     
 Born           1   1.5814060898467631E-002
 Born           2   1.7572754209298666E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0779059217887426     
 Born           1   1.5814060898592264E-002
 Born           2   1.7572754204776842E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5393663785804415     
 Born           1   1.7244574950382854E-002
 Born           2   1.9903620052476912E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0779123699891047     
 Born           1   1.5814060898524704E-002
 Born           2   1.7572754197680264E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0779134354622215     
 Born           1   1.5814060898438856E-002
 Born           2   1.7572754208760489E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0779123689464845     
 Born           1   1.7244574950378212E-002
 Born           2   1.9903620036176145E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5393690691462467     
 Born           1   1.5814060898541649E-002
 Born           2   1.7572754213084372E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0779059217329028     
 Born           1   1.5814060898516873E-002
 Born           2   1.7572754186296026E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5393701343595474     
 Born           1   1.5814060898570247E-002
 Born           2   1.7572754198180353E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5393663785412848     
 Born           1   1.7244574950373869E-002
 Born           2   1.9903620038043619E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5163715491247061     
 Born           1   1.2132474740165804E-002
 Born           2   9.8294337345334461E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0658073498239045     
 Born           1   1.7356794663396350E-002
 Born           2   2.0101680599474791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141272276378324     
 Born           1   1.5917986877591866E-002
 Born           2   1.7747951081359730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141282832689162     
 Born           1   1.5917986877478720E-002
 Born           2   1.7747951095711511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274288905818150     
 Born           1   1.5917986877621203E-002
 Born           2   1.7747951078943955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141245631645659     
 Born           1   1.7356794663372119E-002
 Born           2   2.0101680607718523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274352766756101     
 Born           1   1.5917986877534776E-002
 Born           2   1.7747951085122620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274363323144655     
 Born           1   1.5917986877457491E-002
 Born           2   1.7747951094461439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274352756402569     
 Born           1   1.7356794663352219E-002
 Born           2   2.0101680613113787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141272275996691     
 Born           1   1.5917986877555274E-002
 Born           2   1.7747951078158399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274288905264886     
 Born           1   1.5917986877508738E-002
 Born           2   1.7747951090319160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141282829810385     
 Born           1   1.5917986877615226E-002
 Born           2   1.7747951082663666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141245631257618     
 Born           1   1.7356794663329633E-002
 Born           2   2.0101680619772486E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0518109920804     
 Born           1   1.2132474740165804E-002
 Born           2   9.8294337345334461E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4541970057210953     
 Born           1   1.7356794663396350E-002
 Born           2   2.0101680599474791E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5141272276378324     
 Born           1   1.5917986877591866E-002
 Born           2   1.7747951081359730E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5141282832689162     
 Born           1   1.5917986877478720E-002
 Born           2   1.7747951095711511E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0274288905818150     
 Born           1   1.5917986877621203E-002
 Born           2   1.7747951078943955E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5141245631645659     
 Born           1   1.7356794663372119E-002
 Born           2   2.0101680607718523E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0274352766756101     
 Born           1   1.5917986877534776E-002
 Born           2   1.7747951085122620E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0274363323144655     
 Born           1   1.5917986877457491E-002
 Born           2   1.7747951094461439E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0274352756402569     
 Born           1   1.7356794663352219E-002
 Born           2   2.0101680613113787E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5141272275996691     
 Born           1   1.5917986877555274E-002
 Born           2   1.7747951078158399E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0274288905264886     
 Born           1   1.5917986877508738E-002
 Born           2   1.7747951090319160E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5141282829810385     
 Born           1   1.5917986877615226E-002
 Born           2   1.7747951082663666E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5141245631257618     
 Born           1   1.7356794663329633E-002
 Born           2   2.0101680619772486E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.010319926047682     
 Born           1   1.2243881981542585E-002
 Born           2   9.9591829078205041E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1290961804153552     
 Born           1   1.7502308667019045E-002
 Born           2   2.0355616734318052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839380038430869     
 Born           1   1.6052702361081986E-002
 Born           2   1.7972568651068728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839390477257832     
 Born           1   1.6052702360959247E-002
 Born           2   1.7972568659934893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670583935878279     
 Born           1   1.6052702361100960E-002
 Born           2   1.7972568640724358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839353706296574     
 Born           1   1.7502308667024010E-002
 Born           2   2.0355616714411934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670647054012198     
 Born           1   1.6052702361013922E-002
 Born           2   1.7972568628611746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670657492915682     
 Born           1   1.6052702360922485E-002
 Born           2   1.7972568686969938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670647043745575     
 Born           1   1.7502308666992865E-002
 Born           2   2.0355616736189246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839380038053429     
 Born           1   1.6052702361032345E-002
 Born           2   1.7972568673895781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670583935331001     
 Born           1   1.6052702360977000E-002
 Born           2   1.7972568675401152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839390474409848     
 Born           1   1.6052702361067393E-002
 Born           2   1.7972568666016040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839353705912721     
 Born           1   1.7502308666976860E-002
 Born           2   2.0355616732895779E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6585100453099     
 Born           1   1.2243881981542585E-002
 Born           2   9.9591829078205041E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5150046373447879     
 Born           1   1.7502308667019045E-002
 Born           2   2.0355616734318052E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4839380038430869     
 Born           1   1.6052702361081986E-002
 Born           2   1.7972568651068728E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4839390477257832     
 Born           1   1.6052702360959247E-002
 Born           2   1.7972568659934893E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9670583935878279     
 Born           1   1.6052702361100960E-002
 Born           2   1.7972568640724358E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4839353706296574     
 Born           1   1.7502308667024010E-002
 Born           2   2.0355616714411934E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9670647054012198     
 Born           1   1.6052702361013922E-002
 Born           2   1.7972568628611746E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9670657492915682     
 Born           1   1.6052702360922485E-002
 Born           2   1.7972568686969938E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9670647043745575     
 Born           1   1.7502308666992865E-002
 Born           2   2.0355616736189246E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4839380038053429     
 Born           1   1.6052702361032345E-002
 Born           2   1.7972568673895781E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9670583935331001     
 Born           1   1.6052702360977000E-002
 Born           2   1.7972568675401152E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4839390474409848     
 Born           1   1.6052702361067393E-002
 Born           2   1.7972568666016040E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4839353705912721     
 Born           1   1.7502308666976860E-002
 Born           2   2.0355616732895779E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.221724380260810     
 Born           1   1.2383796293457927E-002
 Born           2   1.0120543763174261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2082029277549724     
 Born           1   1.7685592498272333E-002
 Born           2   2.0671542366241744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493738143233283     
 Born           1   1.6222324751529470E-002
 Born           2   1.8252012130715504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493748447734993     
 Born           1   1.6222324751441475E-002
 Born           2   1.8252012112843461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979391098147236     
 Born           1   1.6222324751545177E-002
 Born           2   1.8252012134537055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493712169093507     
 Born           1   1.7685592498255225E-002
 Born           2   2.0671542366199186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979453365825254     
 Born           1   1.6222324751446530E-002
 Born           2   1.8252012127638026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979463670402348     
 Born           1   1.6222324751411506E-002
 Born           2   1.8252012127621709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979453355658276     
 Born           1   1.7685592498236820E-002
 Born           2   2.0671542360467754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493738142860519     
 Born           1   1.6222324751497198E-002
 Born           2   1.8252012146009290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979391097606850     
 Born           1   1.6222324751444479E-002
 Born           2   1.8252012132413036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493748444922261     
 Born           1   1.6222324751501586E-002
 Born           2   1.8252012142043776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493712168714454     
 Born           1   1.7685592498214404E-002
 Born           2   2.0671542392642592E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9030070548533     
 Born           1   1.2383796293457927E-002
 Born           2   1.0120543763174261E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5911370050407410     
 Born           1   1.7685592498272333E-002
 Born           2   2.0671542366241744E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4493738143233283     
 Born           1   1.6222324751529470E-002
 Born           2   1.8252012130715504E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4493748447734993     
 Born           1   1.6222324751441475E-002
 Born           2   1.8252012112843461E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8979391098147236     
 Born           1   1.6222324751545177E-002
 Born           2   1.8252012134537055E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4493712169093507     
 Born           1   1.7685592498255225E-002
 Born           2   2.0671542366199186E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8979453365825254     
 Born           1   1.6222324751446530E-002
 Born           2   1.8252012127638026E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8979463670402348     
 Born           1   1.6222324751411506E-002
 Born           2   1.8252012127621709E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8979453355658276     
 Born           1   1.7685592498236820E-002
 Born           2   2.0671542360467754E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4493738142860519     
 Born           1   1.6222324751497198E-002
 Born           2   1.8252012146009290E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8979391097606850     
 Born           1   1.6222324751444479E-002
 Born           2   1.8252012132413036E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4493748444922261     
 Born           1   1.6222324751501586E-002
 Born           2   1.8252012142043776E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4493712168714454     
 Born           1   1.7685592498214404E-002
 Born           2   2.0671542392642592E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.125175059535550     
 Born           1   1.2556172687770680E-002
 Born           2   1.0317326201939737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3051239878849685     
 Born           1   1.7912078663703146E-002
 Born           2   2.1056965240501957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110627707549726     
 Born           1   1.6431853090132110E-002
 Born           2   1.8592919185010317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110637863399003     
 Born           1   1.6431853090018579E-002
 Born           2   1.8592919188455010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213270937684936     
 Born           1   1.6431853090139718E-002
 Born           2   1.8592919186350181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110602130327368     
 Born           1   1.7912078663679928E-002
 Born           2   2.1056965251349481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213332262718751     
 Born           1   1.6431853090038813E-002
 Born           2   1.8592919156943738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213342418641920     
 Born           1   1.6431853090019852E-002
 Born           2   1.8592919174583494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213332252662200     
 Born           1   1.7912078663668392E-002
 Born           2   2.1056965260055845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110627707182193     
 Born           1   1.6431853090114332E-002
 Born           2   1.8592919164380087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213270937152251     
 Born           1   1.6431853090021726E-002
 Born           2   1.8592919196550541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110637860625239     
 Born           1   1.6431853090113066E-002
 Born           2   1.8592919184611967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110602129953640     
 Born           1   1.7912078663672074E-002
 Born           2   2.1056965244843983E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0762949774919     
 Born           1   1.2556172687770680E-002
 Born           2   1.0317326201939737E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6845532949353688     
 Born           1   1.7912078663703146E-002
 Born           2   2.1056965240501957E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4110627707549726     
 Born           1   1.6431853090132110E-002
 Born           2   1.8592919185010317E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4110637863399003     
 Born           1   1.6431853090018579E-002
 Born           2   1.8592919188455010E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8213270937684936     
 Born           1   1.6431853090139718E-002
 Born           2   1.8592919186350181E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4110602130327368     
 Born           1   1.7912078663679928E-002
 Born           2   2.1056965251349481E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8213332262718751     
 Born           1   1.6431853090038813E-002
 Born           2   1.8592919156943738E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8213342418641920     
 Born           1   1.6431853090019852E-002
 Born           2   1.8592919174583494E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8213332252662200     
 Born           1   1.7912078663668392E-002
 Born           2   2.1056965260055845E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4110627707182193     
 Born           1   1.6431853090114332E-002
 Born           2   1.8592919164380087E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8213270937152251     
 Born           1   1.6431853090021726E-002
 Born           2   1.8592919196550541E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4110637860625239     
 Born           1   1.6431853090113066E-002
 Born           2   1.8592919184611967E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4110602129953640     
 Born           1   1.7912078663672074E-002
 Born           2   2.1056965244843983E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.718593927704191     
 Born           1   1.2765696917914130E-002
 Born           2   1.0554098453672119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4221192392848003     
 Born           1   1.8188185586600639E-002
 Born           2   2.1520875864145436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696567252576290     
 Born           1   1.6687195393176073E-002
 Born           2   1.9003238813104489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696577248031194     
 Born           1   1.6687195393050715E-002
 Born           2   1.9003238808488197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385258754036172     
 Born           1   1.6687195393178460E-002
 Born           2   1.9003238793401608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696542104461171     
 Born           1   1.8188185586582445E-002
 Born           2   2.1520875879956780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385319060290927     
 Born           1   1.6687195393078700E-002
 Born           2   1.9003238802514300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385329055818213     
 Born           1   1.6687195393047208E-002
 Born           2   1.9003238813388248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385319050353898     
 Born           1   1.8188185586566891E-002
 Born           2   2.1520875883038926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696567252214384     
 Born           1   1.6687195393112940E-002
 Born           2   1.9003238800551413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385258753511641     
 Born           1   1.6687195393046830E-002
 Born           2   1.9003238809911700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696577245299371     
 Born           1   1.6687195393163406E-002
 Born           2   1.9003238814329403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696542104093195     
 Born           1   1.8188185586567589E-002
 Born           2   2.1520875873569830E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4915414404027     
 Born           1   1.2765696917914130E-002
 Born           2   1.0554098453672119E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7974434684065557     
 Born           1   1.8188185586600639E-002
 Born           2   2.1520875864145436E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3696567252576290     
 Born           1   1.6687195393176073E-002
 Born           2   1.9003238813104489E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3696577248031194     
 Born           1   1.6687195393050715E-002
 Born           2   1.9003238808488197E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7385258754036172     
 Born           1   1.6687195393178460E-002
 Born           2   1.9003238793401608E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3696542104461171     
 Born           1   1.8188185586582445E-002
 Born           2   2.1520875879956780E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7385319060290927     
 Born           1   1.6687195393078700E-002
 Born           2   1.9003238802514300E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7385329055818213     
 Born           1   1.6687195393047208E-002
 Born           2   1.9003238813388248E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7385319050353898     
 Born           1   1.8188185586566891E-002
 Born           2   2.1520875883038926E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3696567252214384     
 Born           1   1.6687195393112940E-002
 Born           2   1.9003238800551413E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7385258753511641     
 Born           1   1.6687195393046830E-002
 Born           2   1.9003238809911700E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3696577245299371     
 Born           1   1.6687195393163406E-002
 Born           2   1.9003238814329403E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3696542104093195     
 Born           1   1.8188185586567589E-002
 Born           2   2.1520875873569830E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.026943967359955     
 Born           1   1.3017787688225107E-002
 Born           2   1.0836217574347320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5615549319263531     
 Born           1   1.8521314136401262E-002
 Born           2   2.2073804044396500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257882245242607     
 Born           1   1.6995166324504051E-002
 Born           2   1.9492281498304351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257892071021140     
 Born           1   1.6995166324386156E-002
 Born           2   1.9492281497953747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508003816075236     
 Born           1   1.6995166324491374E-002
 Born           2   1.9492281501897126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257857551865091     
 Born           1   1.8521314136379807E-002
 Born           2   2.2073804055403723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508063042997962     
 Born           1   1.6995166324399669E-002
 Born           2   1.9492281486731377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508072868847208     
 Born           1   1.6995166324369385E-002
 Born           2   1.9492281510587081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508063033187685     
 Born           1   1.8521314136366950E-002
 Born           2   2.2073804060561104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257882244886661     
 Born           1   1.6995166324446986E-002
 Born           2   1.9492281506580327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508003815559400     
 Born           1   1.6995166324386118E-002
 Born           2   1.9492281494716679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257892068333663     
 Born           1   1.6995166324445882E-002
 Born           2   1.9492281498373096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257857551503158     
 Born           1   1.8521314136392530E-002
 Born           2   2.2073804033721872E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4730315779657     
 Born           1   1.3017787688225107E-002
 Born           2   1.0836217574347320E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9320523384998260     
 Born           1   1.8521314136401262E-002
 Born           2   2.2073804044396500E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3257882245242607     
 Born           1   1.6995166324504051E-002
 Born           2   1.9492281498304351E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3257892071021140     
 Born           1   1.6995166324386156E-002
 Born           2   1.9492281497953747E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6508003816075236     
 Born           1   1.6995166324491374E-002
 Born           2   1.9492281501897126E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3257857551865091     
 Born           1   1.8521314136379807E-002
 Born           2   2.2073804055403723E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6508063042997962     
 Born           1   1.6995166324399669E-002
 Born           2   1.9492281486731377E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6508072868847208     
 Born           1   1.6995166324369385E-002
 Born           2   1.9492281510587081E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6508063033187685     
 Born           1   1.8521314136366950E-002
 Born           2   2.2073804060561104E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3257882244886661     
 Born           1   1.6995166324446986E-002
 Born           2   1.9492281506580327E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6508003815559400     
 Born           1   1.6995166324386118E-002
 Born           2   1.9492281494716679E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3257892068333663     
 Born           1   1.6995166324445882E-002
 Born           2   1.9492281498373096E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3257857551503158     
 Born           1   1.8521314136392530E-002
 Born           2   2.2073804033721872E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.108871134745524     
 Born           1   1.3318545690744431E-002
 Born           2   1.1169816461410190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7255574743635309     
 Born           1   1.8919772641415988E-002
 Born           2   2.2727790953781086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800106484044078     
 Born           1   1.7363419249935369E-002
 Born           2   2.0070694776375350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800116132917245     
 Born           1   1.7363419249814552E-002
 Born           2   2.0070694765880297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592572325662752     
 Born           1   1.7363419249947720E-002
 Born           2   2.0070694771345564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800082265248820     
 Born           1   1.8919772641393551E-002
 Born           2   2.2727790949977119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592630426326552     
 Born           1   1.7363419249818872E-002
 Born           2   2.0070694749062865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592640075268651     
 Born           1   1.7363419249795349E-002
 Born           2   2.0070694777023348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592630416648721     
 Born           1   1.8919772641361753E-002
 Born           2   2.2727790951884864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800106483694318     
 Born           1   1.7363419249895165E-002
 Born           2   2.0070694774571872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592572325156029     
 Born           1   1.7363419249802434E-002
 Born           2   2.0070694766360809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800116130275963     
 Born           1   1.7363419249881749E-002
 Born           2   2.0070694781833516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800082264893260     
 Born           1   1.8919772641373633E-002
 Born           2   2.2727790966903680E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.34235122635437     
 Born           1   1.3318545690744431E-002
 Born           2   1.1169816461410190E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0903060480142264     
 Born           1   1.8919772641415988E-002
 Born           2   2.2727790953781086E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2800106484044078     
 Born           1   1.7363419249935369E-002
 Born           2   2.0070694776375350E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2800116132917245     
 Born           1   1.7363419249814552E-002
 Born           2   2.0070694765880297E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5592572325662752     
 Born           1   1.7363419249947720E-002
 Born           2   2.0070694771345564E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2800082265248820     
 Born           1   1.8919772641393551E-002
 Born           2   2.2727790949977119E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5592630426326552     
 Born           1   1.7363419249818872E-002
 Born           2   2.0070694749062865E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5592640075268651     
 Born           1   1.7363419249795349E-002
 Born           2   2.0070694777023348E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5592630416648721     
 Born           1   1.8919772641361753E-002
 Born           2   2.2727790951884864E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2800106483694318     
 Born           1   1.7363419249895165E-002
 Born           2   2.0070694774571872E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5592572325156029     
 Born           1   1.7363419249802434E-002
 Born           2   2.0070694766360809E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2800116130275963     
 Born           1   1.7363419249881749E-002
 Born           2   2.0070694781833516E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2800082264893260     
 Born           1   1.8919772641373633E-002
 Born           2   2.2727790966903680E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.064348672744206     
 Born           1   1.3674597644903605E-002
 Born           2   1.1561698199526232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9153204317031909     
 Born           1   1.9392562226083186E-002
 Born           2   2.3496184780198216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327133970993205     
 Born           1   1.7800249973943166E-002
 Born           2   2.0750283120769240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327143436969590     
 Born           1   1.7800249973819630E-002
 Born           2   2.0750283106808195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646751443519461     
 Born           1   1.7800249973922756E-002
 Born           2   2.0750283078862366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327110242463366     
 Born           1   1.9392562226097976E-002
 Born           2   2.3496184765796619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646808380559655     
 Born           1   1.7800249973829525E-002
 Born           2   2.0750283074725423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646817846603115     
 Born           1   1.7800249973834645E-002
 Born           2   2.0750283076981031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646808371019135     
 Born           1   1.9392562226046555E-002
 Born           2   2.3496184792968654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327133970649942     
 Born           1   1.7800249973899274E-002
 Born           2   2.0750283133208579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646751443022135     
 Born           1   1.7800249973801897E-002
 Born           2   2.0750283080539986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327143434376175     
 Born           1   1.7800249973891145E-002
 Born           2   2.0750283091751819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327110242114276     
 Born           1   1.9392562226042128E-002
 Born           2   2.3496184771678833E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.40019540461105     
 Born           1   1.3674597644903605E-002
 Born           2   1.1561698199526232E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2730811367240316     
 Born           1   1.9392562226083186E-002
 Born           2   2.3496184780198216E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2327133970993205     
 Born           1   1.7800249973943166E-002
 Born           2   2.0750283120769240E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2327143436969590     
 Born           1   1.7800249973819630E-002
 Born           2   2.0750283106808195E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4646751443519461     
 Born           1   1.7800249973922756E-002
 Born           2   2.0750283078862366E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2327110242463366     
 Born           1   1.9392562226097976E-002
 Born           2   2.3496184765796619E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4646808380559655     
 Born           1   1.7800249973829525E-002
 Born           2   2.0750283074725423E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4646817846603115     
 Born           1   1.7800249973834645E-002
 Born           2   2.0750283076981031E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4646808371019135     
 Born           1   1.9392562226046555E-002
 Born           2   2.3496184792968654E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2327133970649942     
 Born           1   1.7800249973899274E-002
 Born           2   2.0750283133208579E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4646751443022135     
 Born           1   1.7800249973801897E-002
 Born           2   2.0750283080539986E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2327143434376175     
 Born           1   1.7800249973891145E-002
 Born           2   2.0750283091751819E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2327110242114276     
 Born           1   1.9392562226042128E-002
 Born           2   2.3496184771678833E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.038017242205914     
 Born           1   1.4092747847737862E-002
 Born           2   1.2019055539765813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1298248964983655     
 Born           1   1.9948908024633422E-002
 Born           2   2.4393102515025858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259212394417438     
 Born           1   1.8314166836315954E-002
 Born           2   2.1543532557099843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1840047162862821     
 Born           1   1.8314166836187272E-002
 Born           2   2.1543532560577432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584084216315292     
 Born           1   1.8314166836262594E-002
 Born           2   2.1543532586836551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2324872424235243     
 Born           1   1.9948908024638459E-002
 Born           2   2.4393102506132202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3672743380506516     
 Born           1   1.8314166836157039E-002
 Born           2   2.1543532548130726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584084216002902     
 Born           1   1.8314166836170473E-002
 Born           2   2.1543532575596942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3672743371108380     
 Born           1   1.9948908024581376E-002
 Born           2   2.4393102545485214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259212394022625     
 Born           1   1.8314166836250898E-002
 Born           2   2.1543532577324947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584084215781639     
 Born           1   1.8314166836149687E-002
 Born           2   2.1543532579324148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1840047160318892     
 Born           1   1.8314166836220929E-002
 Born           2   2.1543532565238823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2324872423841660     
 Born           1   1.9948908024586529E-002
 Born           2   2.4393102535076368E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.90128227975254     
 Born           1   1.4092747847737862E-002
 Born           2   1.2019055539765813E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4788773271277691     
 Born           1   1.9948908024633422E-002
 Born           2   2.4393102515025858E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2259212394417438     
 Born           1   1.8314166836315954E-002
 Born           2   2.1543532557099843E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1840047162862821     
 Born           1   1.8314166836187272E-002
 Born           2   2.1543532560577432E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4584084216315292     
 Born           1   1.8314166836262594E-002
 Born           2   2.1543532586836551E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2324872424235243     
 Born           1   1.9948908024638459E-002
 Born           2   2.4393102506132202E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3672743380506516     
 Born           1   1.8314166836157039E-002
 Born           2   2.1543532548130726E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4584084216002902     
 Born           1   1.8314166836170473E-002
 Born           2   2.1543532575596942E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3672743371108380     
 Born           1   1.9948908024581376E-002
 Born           2   2.4393102545485214E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2259212394022625     
 Born           1   1.8314166836250898E-002
 Born           2   2.1543532577324947E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4584084215781639     
 Born           1   1.8314166836149687E-002
 Born           2   2.1543532579324148E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1840047160318892     
 Born           1   1.8314166836220929E-002
 Born           2   2.1543532565238823E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2324872423841660     
 Born           1   1.9948908024586529E-002
 Born           2   2.4393102535076368E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.205344821968570     
 Born           1   1.4579296247265136E-002
 Born           2   1.2548878809390951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3637000247609787     
 Born           1   2.0597352773908419E-002
 Born           2   2.5432300483194556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2470546747453373     
 Born           1   1.8913058238200164E-002
 Born           2   2.2462613318664569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827141402052281     
 Born           1   1.8913058238070681E-002
 Born           2   2.2462613297439563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008564806553117     
 Born           1   1.8913058238150364E-002
 Born           2   2.2462613300534811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2538018772749209     
 Born           1   2.0597352773890923E-002
 Born           2   2.5432300469378649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2663933669500169     
 Born           1   1.8913058238019954E-002
 Born           2   2.2462613333345869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008564806235043     
 Born           1   1.8913058238029631E-002
 Born           2   2.2462613314580945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2663933660251345     
 Born           1   2.0597352773858980E-002
 Born           2   2.5432300466346295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2470546747051769     
 Born           1   1.8913058238161778E-002
 Born           2   2.2462613306632117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008564806010583     
 Born           1   1.8913058237991158E-002
 Born           2   2.2462613322235117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827141399373700     
 Born           1   1.8913058238107142E-002
 Born           2   2.2462613325621071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2538018772348747     
 Born           1   2.0597352773853755E-002
 Born           2   2.5432300476315029E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.01897586005475     
 Born           1   1.4579296247265136E-002
 Born           2   1.2548878809390951E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7016323775312001     
 Born           1   2.0597352773908419E-002
 Born           2   2.5432300483194556E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2470546747453373     
 Born           1   1.8913058238200164E-002
 Born           2   2.2462613318664569E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1827141402052281     
 Born           1   1.8913058238070681E-002
 Born           2   2.2462613297439563E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5008564806553117     
 Born           1   1.8913058238150364E-002
 Born           2   2.2462613300534811E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2538018772749209     
 Born           1   2.0597352773890923E-002
 Born           2   2.5432300469378649E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2663933669500169     
 Born           1   1.8913058238019954E-002
 Born           2   2.2462613333345869E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5008564806235043     
 Born           1   1.8913058238029631E-002
 Born           2   2.2462613314580945E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2663933660251345     
 Born           1   2.0597352773858980E-002
 Born           2   2.5432300466346295E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2470546747051769     
 Born           1   1.8913058238161778E-002
 Born           2   2.2462613306632117E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5008564806010583     
 Born           1   1.8913058237991158E-002
 Born           2   2.2462613322235117E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1827141399373700     
 Born           1   1.8913058238107142E-002
 Born           2   2.2462613325621071E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2538018772348747     
 Born           1   2.0597352773853755E-002
 Born           2   2.5432300476315029E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.721520488189626     
 Born           1   1.5138811150524624E-002
 Born           2   1.3156843624213197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6041877551858752     
 Born           1   2.1344138222277077E-002
 Born           2   2.6625059527473635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2730041698788548     
 Born           1   1.9602704706525649E-002
 Born           2   2.3517511262440633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2088523762556913     
 Born           1   1.9602704706356725E-002
 Born           2   2.3517511279739722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529640909516429     
 Born           1   1.9602704706451778E-002
 Born           2   2.3517511272348716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2799600065999677     
 Born           1   2.1344138222263217E-002
 Born           2   2.6625059517155957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1602299485276308     
 Born           1   1.9602704706298719E-002
 Born           2   2.3517511284142670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529640909191826     
 Born           1   1.9602704706355469E-002
 Born           2   2.3517511284765036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1602299476187810     
 Born           1   2.1344138222213867E-002
 Born           2   2.6625059541741173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2730041698379067     
 Born           1   1.9602704706461423E-002
 Born           2   2.3517511274768218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529640908963698     
 Born           1   1.9602704706291375E-002
 Born           2   2.3517511273234790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2088523759822714     
 Born           1   1.9602704706405242E-002
 Born           2   2.3517511277343144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2799600065591266     
 Born           1   2.1344138222205978E-002
 Born           2   2.6625059531219879E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.79554458088774     
 Born           1   1.5138811150524624E-002
 Born           2   1.3156843624213197E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9276802969838851     
 Born           1   2.1344138222277077E-002
 Born           2   2.6625059527473635E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2730041698788548     
 Born           1   1.9602704706525649E-002
 Born           2   2.3517511262440633E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2088523762556913     
 Born           1   1.9602704706356725E-002
 Born           2   2.3517511279739722E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5529640909516429     
 Born           1   1.9602704706451778E-002
 Born           2   2.3517511272348716E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2799600065999677     
 Born           1   2.1344138222263217E-002
 Born           2   2.6625059517155957E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1602299485276308     
 Born           1   1.9602704706298719E-002
 Born           2   2.3517511284142670E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5529640909191826     
 Born           1   1.9602704706355469E-002
 Born           2   2.3517511284765036E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1602299476187810     
 Born           1   2.1344138222213867E-002
 Born           2   2.6625059541741173E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2730041698379067     
 Born           1   1.9602704706461423E-002
 Born           2   2.3517511274768218E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5529640908963698     
 Born           1   1.9602704706291375E-002
 Born           2   2.3517511273234790E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2088523759822714     
 Born           1   1.9602704706405242E-002
 Born           2   2.3517511277343144E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2799600065591266     
 Born           1   2.1344138222205978E-002
 Born           2   2.6625059531219879E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.622902423708467     
 Born           1   1.5772075128098414E-002
 Born           2   1.3845392679480048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8281468160105510     
 Born           1   2.2190510706283868E-002
 Born           2   2.7976545144187093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033596943297279     
 Born           1   2.0384300292332708E-002
 Born           2   2.4712812097460805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2393302723733495     
 Born           1   2.0384300292180878E-002
 Born           2   2.4712812095234036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139108458160365     
 Born           1   2.0384300292269359E-002
 Born           2   2.4712812077276467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105512550366640     
 Born           1   2.2190510706247099E-002
 Born           2   2.7976545174541864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1980584687536737     
 Born           1   2.0384300292113605E-002
 Born           2   2.4712812073082207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139108457828506     
 Born           1   2.0384300292156553E-002
 Born           2   2.4712812085184739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1980583940683029     
 Born           1   2.2190510706230328E-002
 Born           2   2.7976545163861951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033596942878933     
 Born           1   2.0384300292303949E-002
 Born           2   2.4712812083272755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139108457596247     
 Born           1   2.0384300292097101E-002
 Born           2   2.4712812068236250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2393302720937838     
 Born           1   2.0384300292200182E-002
 Born           2   2.4712812090553315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105512549949436     
 Born           1   2.2190510706212616E-002
 Born           2   2.7976545157962983E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.07396026753042     
 Born           1   1.5772075128098414E-002
 Born           2   1.3845392679480048E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1328681387364581     
 Born           1   2.2190510706283868E-002
 Born           2   2.7976545144187093E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3033596943297279     
 Born           1   2.0384300292332708E-002
 Born           2   2.4712812097460805E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2393302723733495     
 Born           1   2.0384300292180878E-002
 Born           2   2.4712812095234036E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6139108458160365     
 Born           1   2.0384300292269359E-002
 Born           2   2.4712812077276467E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3105512550366640     
 Born           1   2.2190510706247099E-002
 Born           2   2.7976545174541864E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1980584687536737     
 Born           1   2.0384300292113605E-002
 Born           2   2.4712812073082207E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6139108457828506     
 Born           1   2.0384300292156553E-002
 Born           2   2.4712812085184739E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1980583940683029     
 Born           1   2.2190510706230328E-002
 Born           2   2.7976545163861951E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3033596942878933     
 Born           1   2.0384300292303949E-002
 Born           2   2.4712812083272755E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6139108457596247     
 Born           1   2.0384300292097101E-002
 Born           2   2.4712812068236250E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2393302720937838     
 Born           1   2.0384300292200182E-002
 Born           2   2.4712812090553315E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3105512549949436     
 Born           1   2.2190510706212616E-002
 Born           2   2.7976545157962983E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.849466209569631     
 Born           1   1.6472921701646083E-002
 Born           2   1.4610701993662040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3053132174105651     
 Born           1   2.3128585105914881E-002
 Born           2   2.9480053488060456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3368668206850982     
 Born           1   2.1250645482587347E-002
 Born           2   2.6042616480478949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2729266771893184     
 Born           1   2.1250645482411578E-002
 Born           2   2.6042616483179656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6811845508404417     
 Born           1   2.1250645482457125E-002
 Born           2   2.6042616504508752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3443178565750817     
 Born           1   2.3128585105913251E-002
 Born           2   2.9480053499508059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2635817506371589     
 Born           1   2.1250645482315814E-002
 Born           2   2.6042616496971290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6811845508064911     
 Born           1   2.1250645482378795E-002
 Born           2   2.6042616505614265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2635816748156570     
 Born           1   2.3128585105907016E-002
 Born           2   2.9480053464470812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3368668206423431     
 Born           1   2.1250645482527874E-002
 Born           2   2.6042616495715452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6811845507828451     
 Born           1   2.1250645482279985E-002
 Born           2   2.6042616490748241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2729266769033569     
 Born           1   2.1250645482407154E-002
 Born           2   2.6042616500224883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3443178565324256     
 Born           1   2.3128585105867121E-002
 Born           2   2.9480053480857081E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.41115293122152     
 Born           1   1.6472921701646083E-002
 Born           2   1.4610701993662040E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3053132174105651     
 Born           1   2.3128585105914881E-002
 Born           2   2.9480053488060456E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3368668206850982     
 Born           1   2.1250645482587347E-002
 Born           2   2.6042616480478949E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2729266771893184     
 Born           1   2.1250645482411578E-002
 Born           2   2.6042616483179656E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6811845508404417     
 Born           1   2.1250645482457125E-002
 Born           2   2.6042616504508752E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3443178565750817     
 Born           1   2.3128585105913251E-002
 Born           2   2.9480053499508059E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2635817506371589     
 Born           1   2.1250645482315814E-002
 Born           2   2.6042616496971290E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6811845508064911     
 Born           1   2.1250645482378795E-002
 Born           2   2.6042616505614265E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2635816748156570     
 Born           1   2.3128585105907016E-002
 Born           2   2.9480053464470812E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3368668206423431     
 Born           1   2.1250645482527874E-002
 Born           2   2.6042616495715452E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6811845507828451     
 Born           1   2.1250645482279985E-002
 Born           2   2.6042616490748241E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2729266769033569     
 Born           1   2.1250645482407154E-002
 Born           2   2.6042616500224883E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3443178565324256     
 Born           1   2.3128585105867121E-002
 Born           2   2.9480053480857081E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.124196718234543     
 Born           1   1.7223912984511616E-002
 Born           2   1.5438403825894026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9226383504672606     
 Born           1   2.4135693353887298E-002
 Born           2   3.1108882052151284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710401903096758     
 Born           1   2.2180941420522793E-002
 Born           2   2.7483355828731617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3072190125801941     
 Born           1   2.2180941420328719E-002
 Born           2   2.7483355823692621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498064586177993     
 Born           1   2.2180941420362449E-002
 Born           2   2.7483355849247442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3787664235260904     
 Born           1   2.4135693353908062E-002
 Born           2   3.1108882030115796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3306529277499957     
 Born           1   2.2180941420214439E-002
 Born           2   2.7483355823460571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498064585830893     
 Born           1   2.2180941420301609E-002
 Born           2   2.7483355835041836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3306528507908890     
 Born           1   2.4135693353864330E-002
 Born           2   3.1108882038183927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710401902660228     
 Born           1   2.2180941420444241E-002
 Born           2   2.7483355821962610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498064585590640     
 Born           1   2.2180941420206667E-002
 Born           2   2.7483355828201184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3072190122881779     
 Born           1   2.2180941420324521E-002
 Born           2   2.7483355844517793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3787664234825332     
 Born           1   2.4135693353844519E-002
 Born           2   3.1108882037600003E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.98856845245700     
 Born           1   1.7223912984511616E-002
 Born           2   1.5438403825894026E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9226383504672606     
 Born           1   2.4135693353887298E-002
 Born           2   3.1108882052151284E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3710401903096758     
 Born           1   2.2180941420522793E-002
 Born           2   2.7483355828731617E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3072190125801941     
 Born           1   2.2180941420328719E-002
 Born           2   2.7483355823692621E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7498064586177993     
 Born           1   2.2180941420362449E-002
 Born           2   2.7483355849247442E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3787664235260904     
 Born           1   2.4135693353908062E-002
 Born           2   3.1108882030115796E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3306529277499957     
 Born           1   2.2180941420214439E-002
 Born           2   2.7483355823460571E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7498064585830893     
 Born           1   2.2180941420301609E-002
 Born           2   2.7483355835041836E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3306528507908890     
 Born           1   2.4135693353864330E-002
 Born           2   3.1108882038183927E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3710401902660228     
 Born           1   2.2180941420444241E-002
 Born           2   2.7483355821962610E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7498064585590640     
 Born           1   2.2180941420206667E-002
 Born           2   2.7483355828201184E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3072190122881779     
 Born           1   2.2180941420324521E-002
 Born           2   2.7483355844517793E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3787664234825332     
 Born           1   2.4135693353844519E-002
 Born           2   3.1108882037600003E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.021143840179562     
 Born           1   1.7991565309363890E-002
 Born           2   1.6298612969164669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5885333809728159     
 Born           1   2.5168094647499414E-002
 Born           2   3.2806792438524824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4018157960787363     
 Born           1   2.3134989217315240E-002
 Born           2   2.8985359501640497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3382415197877706     
 Born           1   2.3134989217104749E-002
 Born           2   2.8985359501681453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116340359198242     
 Born           1   2.3134989217179443E-002
 Born           2   2.8985359491909237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4098184308189605     
 Born           1   2.5168094647484075E-002
 Born           2   3.2806792422012066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3918087735829072     
 Born           1   2.3134989216996821E-002
 Born           2   2.8985359503417925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116340358844925     
 Born           1   2.3134989217083891E-002
 Born           2   2.8985359501339726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3918086956310169     
 Born           1   2.5168094647442910E-002
 Born           2   3.2806792430853077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4018157960343349     
 Born           1   2.3134989217246504E-002
 Born           2   2.8985359491761183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116340358601990     
 Born           1   2.3134989216964014E-002
 Born           2   2.8985359497357624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3382415194909734     
 Born           1   2.3134989217086777E-002
 Born           2   2.8985359518481413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4098184307746755     
 Born           1   2.5168094647425896E-002
 Born           2   3.2806792422432485E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.56870890879384     
 Born           1   1.7991565309363890E-002
 Born           2   1.6298612969164669E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5885333809728159     
 Born           1   2.5168094647499414E-002
 Born           2   3.2806792438524824E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4018157960787363     
 Born           1   2.3134989217315240E-002
 Born           2   2.8985359501640497E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3382415197877706     
 Born           1   2.3134989217104749E-002
 Born           2   2.8985359501681453E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8116340359198242     
 Born           1   2.3134989217179443E-002
 Born           2   2.8985359491909237E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4098184308189605     
 Born           1   2.5168094647484075E-002
 Born           2   3.2806792422012066E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3918087735829072     
 Born           1   2.3134989216996821E-002
 Born           2   2.8985359503417925E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8116340358844925     
 Born           1   2.3134989217083891E-002
 Born           2   2.8985359501339726E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3918086956310169     
 Born           1   2.5168094647442910E-002
 Born           2   3.2806792430853077E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4018157960343349     
 Born           1   2.3134989217246504E-002
 Born           2   2.8985359491761183E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8116340358601990     
 Born           1   2.3134989216964014E-002
 Born           2   2.8985359497357624E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3382415194909734     
 Born           1   2.3134989217086777E-002
 Born           2   2.8985359518481413E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4098184307746755     
 Born           1   2.5168094647425896E-002
 Born           2   3.2806792422432485E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.054065755847311     
 Born           1   1.8723365200678740E-002
 Born           2   1.7142268552771868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2612724990078910     
 Born           1   2.6156863698627103E-002
 Born           2   3.4480717344183920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4234996176267720     
 Born           1   2.4049382981612990E-002
 Born           2   3.0466400424126968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3604313694014989     
 Born           1   2.4049382981423367E-002
 Born           2   3.0466400407145970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552572494639143     
 Born           1   2.4049382981490272E-002
 Born           2   3.0466400419949090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4317578662502930     
 Born           1   2.6156863698620515E-002
 Born           2   3.4480717366565343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4365513763355668     
 Born           1   2.4049382981311103E-002
 Born           2   3.0466400416982513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552572494281891     
 Born           1   2.4049382981393422E-002
 Born           2   3.0466400409580624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4365512977374859     
 Born           1   2.6156863698592395E-002
 Born           2   3.4480717348169684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4234996175819519     
 Born           1   2.4049382981559460E-002
 Born           2   3.0466400410801886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552572494038451     
 Born           1   2.4049382981266798E-002
 Born           2   3.0466400418014463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3604313691024204     
 Born           1   2.4049382981408029E-002
 Born           2   3.0466400422130084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4317578662055954     
 Born           1   2.6156863698565604E-002
 Born           2   3.4480717355727583E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.58547024072766     
 Born           1   1.8723365200678740E-002
 Born           2   1.7142268552771868E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2612724990078910     
 Born           1   2.6156863698627103E-002
 Born           2   3.4480717344183920E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4234996176267720     
 Born           1   2.4049382981612990E-002
 Born           2   3.0466400424126968E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3604313694014989     
 Born           1   2.4049382981423367E-002
 Born           2   3.0466400407145970E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8552572494639143     
 Born           1   2.4049382981490272E-002
 Born           2   3.0466400419949090E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4317578662502930     
 Born           1   2.6156863698620515E-002
 Born           2   3.4480717366565343E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4365513763355668     
 Born           1   2.4049382981311103E-002
 Born           2   3.0466400416982513E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8552572494281891     
 Born           1   2.4049382981393422E-002
 Born           2   3.0466400409580624E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4365512977374859     
 Born           1   2.6156863698592395E-002
 Born           2   3.4480717348169684E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4234996175819519     
 Born           1   2.4049382981559460E-002
 Born           2   3.0466400410801886E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8552572494038451     
 Born           1   2.4049382981266798E-002
 Born           2   3.0466400418014463E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3604313691024204     
 Born           1   2.4049382981408029E-002
 Born           2   3.0466400422130084E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4317578662055954     
 Born           1   2.6156863698565604E-002
 Born           2   3.4480717355727583E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.475156698126540     
 Born           1   1.9350690025093650E-002
 Born           2   1.7902752394726833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8766394929173309     
 Born           1   2.7011198613329148E-002
 Born           2   3.6003018232627675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4294099863700378     
 Born           1   2.4840521628977531E-002
 Born           2   3.1813674058323510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672511496545474     
 Born           1   2.4840521628785927E-002
 Born           2   3.1813674048287741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8672847412663316     
 Born           1   2.4840521628879050E-002
 Born           2   3.1813674071191844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4378750404387715     
 Born           1   2.7011198613312228E-002
 Born           2   3.6003018223809750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4525052889112322     
 Born           1   2.4840521628700936E-002
 Born           2   3.1813674042325049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8672847412306277     
 Born           1   2.4840521628749564E-002
 Born           2   3.1813674067046058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4525052102447331     
 Born           1   2.7011198613275628E-002
 Born           2   3.6003018233868694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4294099863252803     
 Born           1   2.4840521628936553E-002
 Born           2   3.1813674063495215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8672847412065279     
 Born           1   2.4840521628665440E-002
 Born           2   3.1813674079505398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672511493569854     
 Born           1   2.4840521628823591E-002
 Born           2   3.1813674062584519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4378750403941782     
 Born           1   2.7011198613257653E-002
 Born           2   3.6003018231020013E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.46777912804464     
 Born           1   1.9350690025093650E-002
 Born           2   1.7902752394726833E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8766394929173309     
 Born           1   2.7011198613329148E-002
 Born           2   3.6003018232627675E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4294099863700378     
 Born           1   2.4840521628977531E-002
 Born           2   3.1813674058323510E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3672511496545474     
 Born           1   2.4840521628785927E-002
 Born           2   3.1813674048287741E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8672847412663316     
 Born           1   2.4840521628879050E-002
 Born           2   3.1813674071191844E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4378750404387715     
 Born           1   2.7011198613312228E-002
 Born           2   3.6003018223809750E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4525052889112322     
 Born           1   2.4840521628700936E-002
 Born           2   3.1813674042325049E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8672847412306277     
 Born           1   2.4840521628749564E-002
 Born           2   3.1813674067046058E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4525052102447331     
 Born           1   2.7011198613275628E-002
 Born           2   3.6003018233868694E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4294099863252803     
 Born           1   2.4840521628936553E-002
 Born           2   3.1813674063495215E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8672847412065279     
 Born           1   2.4840521628665440E-002
 Born           2   3.1813674079505398E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3672511493569854     
 Born           1   2.4840521628823591E-002
 Born           2   3.1813674062584519E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4378750403941782     
 Born           1   2.7011198613257653E-002
 Born           2   3.6003018231020013E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.282695965429092     
 Born           1   1.9801814517969554E-002
 Born           2   1.8507196455550047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3582916812202530     
 Born           1   2.7634707258564244E-002
 Born           2   3.7231760840696106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4135174216581001     
 Born           1   2.5419566786669765E-002
 Born           2   3.2901699597957835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3527863967731109     
 Born           1   2.5419566786462386E-002
 Born           2   3.2901699594980412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356289681319691     
 Born           1   2.5419566786612523E-002
 Born           2   3.2901699602347674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4221118898007639     
 Born           1   2.7634707258552230E-002
 Born           2   3.7231760831277500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4284177790314150     
 Born           1   2.5419566786420038E-002
 Born           2   3.2901699608904706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356289680967803     
 Born           1   2.5419566786434231E-002
 Born           2   3.2901699602300268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4284177010730277     
 Born           1   2.7634707258536444E-002
 Born           2   3.7231760812601101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4135174216140487     
 Born           1   2.5419566786608061E-002
 Born           2   3.2901699597222678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356289680733138     
 Born           1   2.5419566786402798E-002
 Born           2   3.2901699599006990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3527863964817679     
 Born           1   2.5419566786558483E-002
 Born           2   3.2901699615941991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4221118897569105     
 Born           1   2.7634707258500476E-002
 Born           2   3.7231760830522251E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.21997110565928     
 Born           1   1.9801814517969554E-002
 Born           2   1.8507196455550047E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3582916812202530     
 Born           1   2.7634707258564244E-002
 Born           2   3.7231760840696106E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4135174216581001     
 Born           1   2.5419566786669765E-002
 Born           2   3.2901699597957835E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3527863967731109     
 Born           1   2.5419566786462386E-002
 Born           2   3.2901699594980412E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8356289681319691     
 Born           1   2.5419566786612523E-002
 Born           2   3.2901699602347674E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4221118898007639     
 Born           1   2.7634707258552230E-002
 Born           2   3.7231760831277500E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4284177790314150     
 Born           1   2.5419566786420038E-002
 Born           2   3.2901699608904706E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8356289680967803     
 Born           1   2.5419566786434231E-002
 Born           2   3.2901699602300268E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4284177010730277     
 Born           1   2.7634707258536444E-002
 Born           2   3.7231760812601101E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4135174216140487     
 Born           1   2.5419566786608061E-002
 Born           2   3.2901699597222678E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8356289680733138     
 Born           1   2.5419566786402798E-002
 Born           2   3.2901699599006990E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3527863964817679     
 Born           1   2.5419566786558483E-002
 Born           2   3.2901699615941991E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4221118897569105     
 Born           1   2.7634707258500476E-002
 Born           2   3.7231760830522251E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.533125987319494     
 Born           1   2.0024257651409350E-002
 Born           2   1.8897588304599560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6418693260414798     
 Born           1   2.7954353777404132E-002
 Born           2   3.8050135373830672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3727975694118109     
 Born           1   2.5719075914875041E-002
 Born           2   3.3627149783981864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3140439101461845     
 Born           1   2.5719075914673661E-002
 Born           2   3.3627149779190883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542212018087797     
 Born           1   2.5719075914893127E-002
 Born           2   3.3627149791491949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3814240379402953     
 Born           1   2.7954353777399851E-002
 Born           2   3.8050135359876468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3584970014088187     
 Born           1   2.5719075914703148E-002
 Born           2   3.3627149788235656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542212017746248     
 Born           1   2.5719075914662666E-002
 Born           2   3.3627149778168033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3584969250177190     
 Born           1   2.7954353777362571E-002
 Born           2   3.8050135374226033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3727975693691135     
 Born           1   2.5719075914836451E-002
 Born           2   3.3627149779544888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542212017521832     
 Born           1   2.5719075914670909E-002
 Born           2   3.3627149784482243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3140439098658021     
 Born           1   2.5719075914842664E-002
 Born           2   3.3627149793846877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3814240378978524     
 Born           1   2.7954353777359678E-002
 Born           2   3.8050135366322592E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.07175056488006     
 Born           1   2.0024257651409350E-002
 Born           2   1.8897588304599560E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6418693260414798     
 Born           1   2.7954353777404132E-002
 Born           2   3.8050135373830672E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3727975694118109     
 Born           1   2.5719075914875041E-002
 Born           2   3.3627149783981864E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3140439101461845     
 Born           1   2.5719075914673661E-002
 Born           2   3.3627149779190883E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7542212018087797     
 Born           1   2.5719075914893127E-002
 Born           2   3.3627149791491949E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3814240379402953     
 Born           1   2.7954353777399851E-002
 Born           2   3.8050135359876468E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3584970014088187     
 Born           1   2.5719075914703148E-002
 Born           2   3.3627149788235656E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7542212017746248     
 Born           1   2.5719075914662666E-002
 Born           2   3.3627149778168033E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3584969250177190     
 Born           1   2.7954353777362571E-002
 Born           2   3.8050135374226033E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3727975693691135     
 Born           1   2.5719075914836451E-002
 Born           2   3.3627149779544888E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7542212017521832     
 Born           1   2.5719075914670909E-002
 Born           2   3.3627149784482243E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3140439098658021     
 Born           1   2.5719075914842664E-002
 Born           2   3.3627149793846877E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3814240378978524     
 Born           1   2.7954353777359678E-002
 Born           2   3.8050135366322592E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.658524936095844     
 Born           1   2.0006566617330551E-002
 Born           2   1.9052886785439737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7026184002314988     
 Born           1   2.7950037208772018E-002
 Born           2   3.8409753545102508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3091333232955789     
 Born           1   2.5720259512904572E-002
 Born           2   3.3947128712144870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2528165330030463     
 Born           1   2.5720259512706220E-002
 Born           2   3.3947128708131594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268245834741943     
 Born           1   2.5720259513006185E-002
 Born           2   3.3947128730974108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3176917292473336     
 Born           1   2.7950037208769422E-002
 Born           2   3.8409753547020895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2459562973299505     
 Born           1   2.5720259512811532E-002
 Born           2   3.3947128725621246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268245834414836     
 Born           1   2.5720259512687371E-002
 Born           2   3.3947128704340905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2459562232714729     
 Born           1   2.7950037208756939E-002
 Born           2   3.8409753550619748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3091333232547457     
 Born           1   2.5720259512861814E-002
 Born           2   3.3947128720179581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268245834203299     
 Born           1   2.5720259512800041E-002
 Born           2   3.3947128709068149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2528165327372336     
 Born           1   2.5720259512955895E-002
 Born           2   3.3947128720511550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3176917292068153     
 Born           1   2.7950037208747450E-002
 Born           2   3.8409753546512885E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.78950530824659     
 Born           1   2.0006566617330551E-002
 Born           2   1.9052886785439737E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7026184002314988     
 Born           1   2.7950037208772018E-002
 Born           2   3.8409753545102508E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3091333232955789     
 Born           1   2.5720259512904572E-002
 Born           2   3.3947128712144870E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2528165330030463     
 Born           1   2.5720259512706220E-002
 Born           2   3.3947128708131594E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6268245834741943     
 Born           1   2.5720259513006185E-002
 Born           2   3.3947128730974108E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3176917292473336     
 Born           1   2.7950037208769422E-002
 Born           2   3.8409753547020895E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2459562973299505     
 Born           1   2.5720259512811532E-002
 Born           2   3.3947128725621246E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6268245834414836     
 Born           1   2.5720259512687371E-002
 Born           2   3.3947128704340905E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2459562232714729     
 Born           1   2.7950037208756939E-002
 Born           2   3.8409753550619748E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3091333232547457     
 Born           1   2.5720259512861814E-002
 Born           2   3.3947128720179581E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6268245834203299     
 Born           1   2.5720259512800041E-002
 Born           2   3.3947128709068149E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2528165327372336     
 Born           1   2.5720259512955895E-002
 Born           2   3.3947128720511550E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3176917292068153     
 Born           1   2.7950037208747450E-002
 Born           2   3.8409753546512885E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.701308077179235     
 Born           1   1.9785363146860881E-002
 Born           2   1.8998265110803539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6389763375558015     
 Born           1   2.7666178436727171E-002
 Born           2   3.8351569221009005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2293976801766608     
 Born           1   2.5463714413989088E-002
 Born           2   3.3897694248760481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1757757703667924     
 Born           1   2.5463714413787211E-002
 Born           2   3.3897694253684839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672026340761128     
 Born           1   2.5463714414170190E-002
 Born           2   3.3897694256247249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2378054843877830     
 Born           1   2.7666178436718206E-002
 Born           2   3.8351569221945152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1032312054924196     
 Born           1   2.5463714413975259E-002
 Born           2   3.3897694247288365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672026340450879     
 Born           1   2.5463714413769569E-002
 Born           2   3.3897694250803931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1032311342711836     
 Born           1   2.7666178436701772E-002
 Born           2   3.8351569230767305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2293976801379780     
 Born           1   2.5463714413946396E-002
 Born           2   3.3897694249498626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672026340253428     
 Born           1   2.5463714413969718E-002
 Born           2   3.3897694251799127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1757757701172715     
 Born           1   2.5463714414131089E-002
 Born           2   3.3897694263561135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2378054843494715     
 Born           1   2.7666178436699242E-002
 Born           2   3.8351569231359463E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.33006544829220     
 Born           1   1.9785363146860881E-002
 Born           2   1.8998265110803539E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6389763375558015     
 Born           1   2.7666178436727171E-002
 Born           2   3.8351569221009005E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2293976801766608     
 Born           1   2.5463714413989088E-002
 Born           2   3.3897694248760481E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1757757703667924     
 Born           1   2.5463714413787211E-002
 Born           2   3.3897694253684839E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4672026340761128     
 Born           1   2.5463714414170190E-002
 Born           2   3.3897694256247249E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2378054843877830     
 Born           1   2.7666178436718206E-002
 Born           2   3.8351569221945152E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1032312054924196     
 Born           1   2.5463714413975259E-002
 Born           2   3.3897694247288365E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4672026340450879     
 Born           1   2.5463714413769569E-002
 Born           2   3.3897694250803931E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1032311342711836     
 Born           1   2.7666178436701772E-002
 Born           2   3.8351569230767305E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2293976801379780     
 Born           1   2.5463714413946396E-002
 Born           2   3.3897694249498626E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4672026340253428     
 Born           1   2.5463714413969718E-002
 Born           2   3.3897694251799127E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1757757701172715     
 Born           1   2.5463714414131089E-002
 Born           2   3.3897694263561135E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2378054843494715     
 Born           1   2.7666178436699242E-002
 Born           2   3.8351569231359463E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.267233488451531     
 Born           1   1.9432427540094721E-002
 Born           2   1.8795098713187047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4576928521493588     
 Born           1   2.7196818252879860E-002
 Born           2   3.7990063019193021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1434889712020508     
 Born           1   2.5035775746185977E-002
 Born           2   3.3579916229583995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0925628244613814     
 Born           1   2.5035775745991317E-002
 Born           2   3.3579916230544889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2951842908220357     
 Born           1   2.5035775746424252E-002
 Born           2   3.3579916241397469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1516959063108807     
 Born           1   2.7196818252876089E-002
 Born           2   3.7990063012082267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9484136579079672     
 Born           1   2.5035775746233020E-002
 Born           2   3.3579916236217469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2951842907926778     
 Born           1   2.5035775745978067E-002
 Born           2   3.3579916230522650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9484135896798507     
 Born           1   2.7196818252866215E-002
 Born           2   3.7990063012669376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1434889711655254     
 Born           1   2.5035775746162402E-002
 Born           2   3.3579916233475224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2951842907743112     
 Born           1   2.5035775746223145E-002
 Born           2   3.3579916231497652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0925628242278460     
 Born           1   2.5035775746404625E-002
 Born           2   3.3579916240942029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1516959062747572     
 Born           1   2.7196818252881588E-002
 Born           2   3.7990063012439363E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.98717048844628     
 Born           1   1.9432427540094721E-002
 Born           2   1.8795098713187047E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4576928521493588     
 Born           1   2.7196818252879860E-002
 Born           2   3.7990063019193021E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1434889712020508     
 Born           1   2.5035775746185977E-002
 Born           2   3.3579916229583995E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0925628244613814     
 Born           1   2.5035775745991317E-002
 Born           2   3.3579916230544889E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2951842908220357     
 Born           1   2.5035775746424252E-002
 Born           2   3.3579916241397469E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1516959063108807     
 Born           1   2.7196818252876089E-002
 Born           2   3.7990063012082267E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9484136579079672     
 Born           1   2.5035775746233020E-002
 Born           2   3.3579916236217469E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2951842907926778     
 Born           1   2.5035775745978067E-002
 Born           2   3.3579916230522650E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9484135896798507     
 Born           1   2.7196818252866215E-002
 Born           2   3.7990063012669376E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1434889711655254     
 Born           1   2.5035775746162402E-002
 Born           2   3.3579916233475224E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2951842907743112     
 Born           1   2.5035775746223145E-002
 Born           2   3.3579916231497652E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0925628242278460     
 Born           1   2.5035775746404625E-002
 Born           2   3.3579916240942029E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1516959062747572     
 Born           1   2.7196818252881588E-002
 Born           2   3.7990063012439363E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.233286775929912     
 Born           1   1.9031160437732116E-002
 Born           2   1.8519387088680750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2047577614702014     
 Born           1   2.6654866710347756E-002
 Born           2   3.7472862826381282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0615731216643307     
 Born           1   2.4540244787475463E-002
 Born           2   3.3124207245842703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0130981486666806     
 Born           1   2.4540244787269037E-002
 Born           2   3.3124207252176470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311384899927468     
 Born           1   2.4540244787782620E-002
 Born           2   3.3124207243785646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0695660034958681     
 Born           1   2.6654866710362549E-002
 Born           2   3.7472862826458687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8001867978880863     
 Born           1   2.4540244787587345E-002
 Born           2   3.3124207238575872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311384899649264     
 Born           1   2.4540244787266949E-002
 Born           2   3.3124207243098825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8001867324686782     
 Born           1   2.6654866710353515E-002
 Born           2   3.7472862822990806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0615731216297366     
 Born           1   2.4540244787464371E-002
 Born           2   3.3124207241012494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311384899477330     
 Born           1   2.4540244787582894E-002
 Born           2   3.3124207250452697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0130981484472281     
 Born           1   2.4540244787774553E-002
 Born           2   3.3124207242978343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0695660034616989     
 Born           1   2.6654866710354469E-002
 Born           2   3.7472862827708258E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.55712931235860     
 Born           1   1.9031160437732116E-002
 Born           2   1.8519387088680750E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2047577614702014     
 Born           1   2.6654866710347756E-002
 Born           2   3.7472862826381282E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0615731216643307     
 Born           1   2.4540244787475463E-002
 Born           2   3.3124207245842703E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0130981486666806     
 Born           1   2.4540244787269037E-002
 Born           2   3.3124207252176470E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1311384899927468     
 Born           1   2.4540244787782620E-002
 Born           2   3.3124207243785646E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0695660034958681     
 Born           1   2.6654866710362549E-002
 Born           2   3.7472862826458687E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8001867978880863     
 Born           1   2.4540244787587345E-002
 Born           2   3.3124207238575872E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1311384899649264     
 Born           1   2.4540244787266949E-002
 Born           2   3.3124207243098825E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8001867324686782     
 Born           1   2.6654866710353515E-002
 Born           2   3.7472862822990806E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0615731216297366     
 Born           1   2.4540244787464371E-002
 Born           2   3.3124207241012494E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1311384899477330     
 Born           1   2.4540244787582894E-002
 Born           2   3.3124207250452697E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0130981484472281     
 Born           1   2.4540244787774553E-002
 Born           2   3.3124207242978343E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0695660034616989     
 Born           1   2.6654866710354469E-002
 Born           2   3.7472862827708258E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.420718004981829     
 Born           1   1.8656385335749093E-002
 Born           2   1.8241883247681842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9500969935683550     
 Born           1   2.6144002865263746E-002
 Born           2   3.6941006905525133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9920428054479058     
 Born           1   2.4072513640560771E-002
 Born           2   3.2655198876342354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9455842237057768     
 Born           1   2.4072513640373959E-002
 Born           2   3.2655198875087078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9918838303155035     
 Born           1   2.4072513640920935E-002
 Born           2   3.2655198865028006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9998416988812777     
 Born           1   2.6144002865276145E-002
 Born           2   3.6941006897295761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6740430003813409     
 Born           1   2.4072513640742157E-002
 Born           2   3.2655198859364724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9918838302889150     
 Born           1   2.4072513640372887E-002
 Born           2   3.2655198860430752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6740429373177088     
 Born           1   2.6144002865275386E-002
 Born           2   3.6941006906881389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9920428054148849     
 Born           1   2.4072513640561427E-002
 Born           2   3.2655198870579724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9918838302726880     
 Born           1   2.4072513640732013E-002
 Born           2   3.2655198868262330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9455842234975438     
 Born           1   2.4072513640912278E-002
 Born           2   3.2655198875180313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9998416988486973     
 Born           1   2.6144002865281638E-002
 Born           2   3.6941006911189439E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.93194645499318     
 Born           1   1.8656385335749093E-002
 Born           2   1.8241883247681842E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9500969935683550     
 Born           1   2.6144002865263746E-002
 Born           2   3.6941006905525133E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9920428054479058     
 Born           1   2.4072513640560771E-002
 Born           2   3.2655198876342354E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9455842237057768     
 Born           1   2.4072513640373959E-002
 Born           2   3.2655198875087078E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9918838303155035     
 Born           1   2.4072513640920935E-002
 Born           2   3.2655198865028006E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9998416988812777     
 Born           1   2.6144002865276145E-002
 Born           2   3.6941006897295761E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6740430003813409     
 Born           1   2.4072513640742157E-002
 Born           2   3.2655198859364724E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9918838302889150     
 Born           1   2.4072513640372887E-002
 Born           2   3.2655198860430752E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6740429373177088     
 Born           1   2.6144002865275386E-002
 Born           2   3.6941006906881389E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9920428054148849     
 Born           1   2.4072513640561427E-002
 Born           2   3.2655198870579724E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9918838302726880     
 Born           1   2.4072513640732013E-002
 Born           2   3.2655198868262330E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9455842234975438     
 Born           1   2.4072513640912278E-002
 Born           2   3.2655198875180313E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9998416988486973     
 Born           1   2.6144002865281638E-002
 Born           2   3.6941006911189439E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.404572842850435     
 Born           1   1.8364322633096324E-002
 Born           2   1.8017240616894255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7452406781497647     
 Born           1   2.5743562085364234E-002
 Born           2   3.6505572488427199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9407645732380827     
 Born           1   2.3705620964086786E-002
 Born           2   3.2271069247272118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8957631487905726     
 Born           1   2.3705620963896230E-002
 Born           2   3.2271069245421134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8891784587485581     
 Born           1   2.3705620964464897E-002
 Born           2   3.2271069249661137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9484145873307350     
 Born           1   2.5743562085382476E-002
 Born           2   3.6505572474536258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5808580769410470     
 Born           1   2.3705620964288431E-002
 Born           2   3.2271069241332906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8891784587228635     
 Born           1   2.3705620963905306E-002
 Born           2   3.2271069236568190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5808580156002852     
 Born           1   2.5743562085393974E-002
 Born           2   3.6505572484907153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9407645732061665     
 Born           1   2.3705620964075455E-002
 Born           2   3.2271069255281892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8891784587072831     
 Born           1   2.3705620964291352E-002
 Born           2   3.2271069244558665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8957631485902415     
 Born           1   2.3705620964463561E-002
 Born           2   3.2271069247763797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9484145872992844     
 Born           1   2.5743562085401898E-002
 Born           2   3.6505572477047250E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.14042453549791     
 Born           1   1.8364322633096324E-002
 Born           2   1.8017240616894255E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7452406781497647     
 Born           1   2.5743562085364234E-002
 Born           2   3.6505572488427199E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9407645732380827     
 Born           1   2.3705620964086786E-002
 Born           2   3.2271069247272118E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8957631487905726     
 Born           1   2.3705620963896230E-002
 Born           2   3.2271069245421134E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8891784587485581     
 Born           1   2.3705620964464897E-002
 Born           2   3.2271069249661137E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9484145873307350     
 Born           1   2.5743562085382476E-002
 Born           2   3.6505572474536258E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5808580769410470     
 Born           1   2.3705620964288431E-002
 Born           2   3.2271069241332906E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8891784587228635     
 Born           1   2.3705620963905306E-002
 Born           2   3.2271069236568190E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5808580156002852     
 Born           1   2.5743562085393974E-002
 Born           2   3.6505572484907153E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9407645732061665     
 Born           1   2.3705620964075455E-002
 Born           2   3.2271069255281892E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8891784587072831     
 Born           1   2.3705620964291352E-002
 Born           2   3.2271069244558665E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8957631485902415     
 Born           1   2.3705620964463561E-002
 Born           2   3.2271069247763797E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9484145872992844     
 Born           1   2.5743562085401898E-002
 Born           2   3.6505572477047250E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.487371003587114     
 Born           1   1.8191114361718622E-002
 Born           2   1.7881394323914261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6221321550742065     
 Born           1   2.5505273152515457E-002
 Born           2   3.6240669648387060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9112600801490631     
 Born           1   2.3487213709431364E-002
 Born           2   3.2037333686761984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8670870920701070     
 Born           1   2.3487213709244857E-002
 Born           2   3.2037333684599508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8300818336366960     
 Born           1   2.3487213709814232E-002
 Born           2   3.2037333689766796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9188224710940136     
 Born           1   2.5505273152522431E-002
 Born           2   3.6240669655799839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5271893660098002     
 Born           1   2.3487213709643625E-002
 Born           2   3.2037333695581047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8300818336114806     
 Born           1   2.3487213709241360E-002
 Born           2   3.2037333687153306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5271893056552375     
 Born           1   2.5505273152533411E-002
 Born           2   3.6240669652616757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9112600801177810     
 Born           1   2.3487213709430611E-002
 Born           2   3.2037333694525013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8300818335962776     
 Born           1   2.3487213709647459E-002
 Born           2   3.2037333691926011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8670870918741844     
 Born           1   2.3487213709814676E-002
 Born           2   3.2037333694699624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9188224710631900     
 Born           1   2.5505273152541117E-002
 Born           2   3.6240669650945642E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.61724080202737     
 Born           1   1.8191114361718622E-002
 Born           2   1.7881394323914261E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6221321550742065     
 Born           1   2.5505273152515457E-002
 Born           2   3.6240669648387060E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9112600801490631     
 Born           1   2.3487213709431364E-002
 Born           2   3.2037333686761984E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8670870920701070     
 Born           1   2.3487213709244857E-002
 Born           2   3.2037333684599508E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8300818336366960     
 Born           1   2.3487213709814232E-002
 Born           2   3.2037333689766796E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9188224710940136     
 Born           1   2.5505273152522431E-002
 Born           2   3.6240669655799839E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5271893660098002     
 Born           1   2.3487213709643625E-002
 Born           2   3.2037333695581047E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8300818336114806     
 Born           1   2.3487213709241360E-002
 Born           2   3.2037333687153306E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5271893056552375     
 Born           1   2.5505273152533411E-002
 Born           2   3.6240669652616757E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9112600801177810     
 Born           1   2.3487213709430611E-002
 Born           2   3.2037333694525013E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8300818335962776     
 Born           1   2.3487213709647459E-002
 Born           2   3.2037333691926011E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8670870918741844     
 Born           1   2.3487213709814676E-002
 Born           2   3.2037333694699624E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9188224710631900     
 Born           1   2.5505273152541117E-002
 Born           2   3.6240669650945642E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.290246710459890     
 Born           1   1.7483516343512494E-002
 Born           2   1.7311309180661427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1131299676508970     
 Born           1   2.4526626220060504E-002
 Born           2   3.5119257225363629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7959477820849257     
 Born           1   2.2589748218070312E-002
 Born           2   3.1047607362902637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7549523199892860     
 Born           1   2.2589748217897863E-002
 Born           2   3.1047607369205666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991027111925655     
 Born           1   2.2589748218498584E-002
 Born           2   3.1047607360187171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8031557077361684     
 Born           1   2.4526626220071811E-002
 Born           2   3.5119257224328501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3171198176531926     
 Born           1   2.2589748218323519E-002
 Born           2   3.1047607369705815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991027111692211     
 Born           1   2.2589748217885165E-002
 Born           2   3.1047607362314111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3171197611208090     
 Born           1   2.4526626220079471E-002
 Born           2   3.5119257240039193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7959477820559941     
 Born           1   2.2589748218076331E-002
 Born           2   3.1047607368053234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991027111553646     
 Born           1   2.2589748218336508E-002
 Born           2   3.1047607363349904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7549523198097390     
 Born           1   2.2589748218499323E-002
 Born           2   3.1047607373462122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8031557077077041     
 Born           1   2.4526626220090247E-002
 Born           2   3.5119257231079055E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.29223168478575     
 Born           1   1.7483516343512494E-002
 Born           2   1.7311309180661427E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1131299676508970     
 Born           1   2.4526626220060504E-002
 Born           2   3.5119257225363629E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7959477820849257     
 Born           1   2.2589748218070312E-002
 Born           2   3.1047607362902637E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7549523199892860     
 Born           1   2.2589748217897863E-002
 Born           2   3.1047607369205666E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5991027111925655     
 Born           1   2.2589748218498584E-002
 Born           2   3.1047607360187171E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8031557077361684     
 Born           1   2.4526626220071811E-002
 Born           2   3.5119257224328501E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3171198176531926     
 Born           1   2.2589748218323519E-002
 Born           2   3.1047607369705815E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5991027111692211     
 Born           1   2.2589748217885165E-002
 Born           2   3.1047607362314111E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3171197611208090     
 Born           1   2.4526626220079471E-002
 Born           2   3.5119257240039193E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7959477820559941     
 Born           1   2.2589748218076331E-002
 Born           2   3.1047607368053234E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5991027111553646     
 Born           1   2.2589748218336508E-002
 Born           2   3.1047607363349904E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7549523198097390     
 Born           1   2.2589748218499323E-002
 Born           2   3.1047607373462122E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8031557077077041     
 Born           1   2.4526626220090247E-002
 Born           2   3.5119257231079055E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.81385886974309     
 Born           1   1.4858220818933810E-002
 Born           2   1.5074544353581850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2596106743096440     
 Born           1   2.0846449910514674E-002
 Born           2   3.0631210213872268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4108339333828677     
 Born           1   1.9211024397873075E-002
 Born           2   2.7084571961731222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3799145512974500     
 Born           1   1.9211024397726477E-002
 Born           2   2.7084571958663218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8275789754787297     
 Born           1   1.9211024398362479E-002
 Born           2   2.7084571961422801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4167460381998522     
 Born           1   2.0846449910533599E-002
 Born           2   3.0631210217293177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6126385364059650     
 Born           1   1.9211024398211873E-002
 Born           2   2.7084571956698031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8275789754610026     
 Born           1   1.9211024397724541E-002
 Born           2   2.7084571958813597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6126384923443791     
 Born           1   2.0846449910565397E-002
 Born           2   3.0631210212886606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4108339333609790     
 Born           1   1.9211024397896667E-002
 Born           2   2.7084571957342714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8275789754509786     
 Born           1   1.9211024398225487E-002
 Born           2   2.7084571958083326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3799145511648421     
 Born           1   1.9211024398383698E-002
 Born           2   2.7084571963301493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4167460381784185     
 Born           1   2.0846449910571611E-002
 Born           2   3.0631210219610029E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.39116673863299     
 Born           1   1.4858220818933810E-002
 Born           2   1.5074544353581850E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2596106743096440     
 Born           1   2.0846449910514674E-002
 Born           2   3.0631210213872268E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4108339333828677     
 Born           1   1.9211024397873075E-002
 Born           2   2.7084571961731222E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3799145512974500     
 Born           1   1.9211024397726477E-002
 Born           2   2.7084571958663218E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8275789754787297     
 Born           1   1.9211024398362479E-002
 Born           2   2.7084571961422801E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4167460381998522     
 Born           1   2.0846449910533599E-002
 Born           2   3.0631210217293177E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6126385364059650     
 Born           1   1.9211024398211873E-002
 Born           2   2.7084571956698031E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8275789754610026     
 Born           1   1.9211024397724541E-002
 Born           2   2.7084571958813597E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6126384923443791     
 Born           1   2.0846449910565397E-002
 Born           2   3.0631210212886606E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4108339333609790     
 Born           1   1.9211024397896667E-002
 Born           2   2.7084571957342714E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8275789754509786     
 Born           1   1.9211024398225487E-002
 Born           2   2.7084571958083326E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3799145511648421     
 Born           1   1.9211024398383698E-002
 Born           2   2.7084571963301493E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4167460381784185     
 Born           1   2.0846449910571611E-002
 Born           2   3.0631210219610029E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.097149887355897     
 Born           1   1.2269802425990149E-002
 Born           2   1.2768300844106976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6392720345839509     
 Born           1   1.7174468641849575E-002
 Born           2   2.5927863994015168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0702649017725396     
 Born           1   1.5836627116976653E-002
 Born           2   2.2929853345297945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0476752267358929     
 Born           1   1.5836627116843690E-002
 Born           2   2.2929853352196733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451587286716949     
 Born           1   1.5836627117417734E-002
 Born           2   2.2929853352818296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0748950855476527     
 Born           1   1.7174468641867023E-002
 Born           2   2.5927863994383109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0223920914459392     
 Born           1   1.5836627117300058E-002
 Born           2   2.2929853349181178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451587286584046     
 Born           1   1.5836627116847683E-002
 Born           2   2.2929853350837615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0223920909363997     
 Born           1   1.7174468641891320E-002
 Born           2   2.5927863999436846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0702649017561963     
 Born           1   1.5836627116996061E-002
 Born           2   2.2929853347049690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451587286511296     
 Born           1   1.5836627117312249E-002
 Born           2   2.2929853347094519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0476752266380609     
 Born           1   1.5836627117442090E-002
 Born           2   2.2929853349418740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0748950855316854     
 Born           1   1.7174468641913854E-002
 Born           2   2.5927863992642798E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.61084510824600     
 Born           1   1.2269802425990149E-002
 Born           2   1.2768300844106976E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6392720345839509     
 Born           1   1.7174468641849575E-002
 Born           2   2.5927863994015168E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0702649017725396     
 Born           1   1.5836627116976653E-002
 Born           2   2.2929853345297945E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0476752267358929     
 Born           1   1.5836627116843690E-002
 Born           2   2.2929853352196733E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1451587286716949     
 Born           1   1.5836627117417734E-002
 Born           2   2.2929853352818296E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0748950855476527     
 Born           1   1.7174468641867023E-002
 Born           2   2.5927863994383109E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0223920914459392     
 Born           1   1.5836627117300058E-002
 Born           2   2.2929853349181178E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1451587286584046     
 Born           1   1.5836627116847683E-002
 Born           2   2.2929853350837615E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0223920909363997     
 Born           1   1.7174468641891320E-002
 Born           2   2.5927863999436846E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0702649017561963     
 Born           1   1.5836627116996061E-002
 Born           2   2.2929853347049690E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1451587286511296     
 Born           1   1.5836627117312249E-002
 Born           2   2.2929853347094519E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0476752266380609     
 Born           1   1.5836627117442090E-002
 Born           2   2.2929853349418740E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0748950855316854     
 Born           1   1.7174468641913854E-002
 Born           2   2.5927863992642798E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.682636884119226     
 Born           1   1.2170551856078059E-002
 Born           2   1.2767278895130123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8018676621201735     
 Born           1   1.7030639144323210E-002
 Born           2   2.5934989819163755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0115275568533906     
 Born           1   1.5707342010745133E-002
 Born           2   2.2937463058701451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99075367120340807     
 Born           1   1.5707342010621204E-002
 Born           2   2.2937463051117687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276175012151540     
 Born           1   1.5707342011217883E-002
 Born           2   2.2937463047909587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0160912534007476     
 Born           1   1.7030639144338236E-002
 Born           2   2.5934989828454812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9720423958284199     
 Born           1   1.5707342011092772E-002
 Born           2   2.2937463056353821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276175012025979     
 Born           1   1.5707342010623952E-002
 Born           2   2.2937463053109688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9720423953293891     
 Born           1   1.7030639144359011E-002
 Born           2   2.5934989828361486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0115275568379944     
 Born           1   1.5707342010768781E-002
 Born           2   2.2937463051327358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276175011959454     
 Born           1   1.5707342011103097E-002
 Born           2   2.2937463059321231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99075367111216162     
 Born           1   1.5707342011243287E-002
 Born           2   2.2937463053508522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0160912533857260     
 Born           1   1.7030639144379432E-002
 Born           2   2.5934989825887503E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.01347767184410     
 Born           1   1.2170551856078059E-002
 Born           2   1.2767278895130123E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8018676621201735     
 Born           1   1.7030639144323210E-002
 Born           2   2.5934989819163755E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0115275568533906     
 Born           1   1.5707342010745133E-002
 Born           2   2.2937463058701451E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.99075367120340807     
 Born           1   1.5707342010621204E-002
 Born           2   2.2937463051117687E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0276175012151540     
 Born           1   1.5707342011217883E-002
 Born           2   2.2937463047909587E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0160912534007476     
 Born           1   1.7030639144338236E-002
 Born           2   2.5934989828454812E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9720423958284199     
 Born           1   1.5707342011092772E-002
 Born           2   2.2937463056353821E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0276175012025979     
 Born           1   1.5707342010623952E-002
 Born           2   2.2937463053109688E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9720423953293891     
 Born           1   1.7030639144359011E-002
 Born           2   2.5934989828361486E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0115275568379944     
 Born           1   1.5707342010768781E-002
 Born           2   2.2937463051327358E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0276175011959454     
 Born           1   1.5707342011103097E-002
 Born           2   2.2937463059321231E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.99075367111216162     
 Born           1   1.5707342011243287E-002
 Born           2   2.2937463053508522E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0160912533857260     
 Born           1   1.7030639144379432E-002
 Born           2   2.5934989825887503E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.380584475127485     
 Born           1   1.3117201762870399E-002
 Born           2   1.3813136143287436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8822876047817800     
 Born           1   1.8380941867990795E-002
 Born           2   2.8110186037151081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0309200235187417     
 Born           1   1.6954887626924230E-002
 Born           2   2.4861996679423392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0106626448769498     
 Born           1   1.6954887626784862E-002
 Born           2   2.4861996674115338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668586445941068     
 Born           1   1.6954887627488910E-002
 Born           2   2.4861996680837882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0359398432833595     
 Born           1   1.8380941868013211E-002
 Born           2   2.8110186032670114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9453450014903821     
 Born           1   1.6954887627368263E-002
 Born           2   2.4861996676151192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668586445812829     
 Born           1   1.6954887626800103E-002
 Born           2   2.4861996671491528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9453450009973849     
 Born           1   1.8380941868049436E-002
 Born           2   2.8110186032022567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0309200235031426     
 Born           1   1.6954887626958886E-002
 Born           2   2.4861996670945947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668586445749675     
 Born           1   1.6954887627378318E-002
 Born           2   2.4861996677073194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0106626447863150     
 Born           1   1.6954887627526075E-002
 Born           2   2.4861996678958425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0359398432681959     
 Born           1   1.8380941868070932E-002
 Born           2   2.8110186033946894E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.91897803983431     
 Born           1   1.3117201762870399E-002
 Born           2   1.3813136143287436E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8822876047817800     
 Born           1   1.8380941867990795E-002
 Born           2   2.8110186037151081E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0309200235187417     
 Born           1   1.6954887626924230E-002
 Born           2   2.4861996679423392E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0106626448769498     
 Born           1   1.6954887626784862E-002
 Born           2   2.4861996674115338E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0668586445941068     
 Born           1   1.6954887627488910E-002
 Born           2   2.4861996680837882E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0359398432833595     
 Born           1   1.8380941868013211E-002
 Born           2   2.8110186032670114E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9453450014903821     
 Born           1   1.6954887627368263E-002
 Born           2   2.4861996676151192E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0668586445812829     
 Born           1   1.6954887626800103E-002
 Born           2   2.4861996671491528E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9453450009973849     
 Born           1   1.8380941868049436E-002
 Born           2   2.8110186032022567E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0309200235031426     
 Born           1   1.6954887626958886E-002
 Born           2   2.4861996670945947E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0668586445749675     
 Born           1   1.6954887627378318E-002
 Born           2   2.4861996677073194E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0106626447863150     
 Born           1   1.6954887627526075E-002
 Born           2   2.4861996678958425E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0359398432681959     
 Born           1   1.8380941868070932E-002
 Born           2   2.8110186033946894E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.873188964010900     
 Born           1   1.4127107836183492E-002
 Born           2   1.4925492846645358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1536295252061546     
 Born           1   1.9833532651750006E-002
 Born           2   3.0441408421357398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0534253250488277     
 Born           1   1.8296776568121238E-002
 Born           2   2.6924562743174909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0337146268137418     
 Born           1   1.8296776567965817E-002
 Born           2   2.6924562745416626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123789577612366     
 Born           1   1.8296776568807495E-002
 Born           2   2.6924562743065165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589546872530311     
 Born           1   1.9833532651780957E-002
 Born           2   3.0441408418902511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9770294613825523     
 Born           1   1.8296776568655197E-002
 Born           2   2.6924562756726522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123789577481649     
 Born           1   1.8296776567982016E-002
 Born           2   2.6924562746110461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9770294292954247     
 Born           1   1.9833532651822802E-002
 Born           2   3.0441408418257088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0534253250330448     
 Born           1   1.8296776568163108E-002
 Born           2   2.6924562750281391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123789577422487     
 Born           1   1.8296776568685471E-002
 Born           2   2.6924562746603421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0337146267241188     
 Born           1   1.8296776568848289E-002
 Born           2   2.6924562749936109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589546872377429     
 Born           1   1.9833532651847497E-002
 Born           2   3.0441408418574353E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.79746046000605     
 Born           1   1.4127107836183492E-002
 Born           2   1.4925492846645358E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1536295252061546     
 Born           1   1.9833532651750006E-002
 Born           2   3.0441408421357398E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0534253250488277     
 Born           1   1.8296776568121238E-002
 Born           2   2.6924562743174909E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0337146268137418     
 Born           1   1.8296776567965817E-002
 Born           2   2.6924562745416626E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1123789577612366     
 Born           1   1.8296776568807495E-002
 Born           2   2.6924562743065165E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0589546872530311     
 Born           1   1.9833532651780957E-002
 Born           2   3.0441408418902511E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9770294613825523     
 Born           1   1.8296776568655197E-002
 Born           2   2.6924562756726522E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1123789577481649     
 Born           1   1.8296776567982016E-002
 Born           2   2.6924562746110461E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9770294292954247     
 Born           1   1.9833532651822802E-002
 Born           2   3.0441408418257088E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0534253250330448     
 Born           1   1.8296776568163108E-002
 Born           2   2.6924562750281391E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1123789577422487     
 Born           1   1.8296776568685471E-002
 Born           2   2.6924562746603421E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0337146267241188     
 Born           1   1.8296776568848289E-002
 Born           2   2.6924562749936109E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0589546872377429     
 Born           1   1.9833532651847497E-002
 Born           2   3.0441408418574353E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.137456024906818     
 Born           1   1.5151937159329646E-002
 Born           2   1.6051607460279658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5878975244507405     
 Born           1   2.1321461841226512E-002
 Born           2   3.2822107535860057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0781707968154293     
 Born           1   1.9671174290692293E-002
 Born           2   2.9030903493184153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0590057335835135     
 Born           1   1.9671174290539856E-002
 Born           2   2.9030903486393655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624091462818873     
 Born           1   1.9671174291522247E-002
 Born           2   2.9030903485784293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0842391532328817     
 Born           1   2.1321461841264842E-002
 Born           2   3.2822107535651897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0325687064534304     
 Born           1   1.9671174291372346E-002
 Born           2   2.9030903485157902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624091462685895     
 Born           1   1.9671174290557918E-002
 Born           2   2.9030903488645381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0325686739333926     
 Born           1   2.1321461841317342E-002
 Born           2   3.2822107535140757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0781707967994874     
 Born           1   1.9671174290746062E-002
 Born           2   2.9030903490071242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624091462631014     
 Born           1   1.9671174291399203E-002
 Born           2   2.9030903490623477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0590057334954226     
 Born           1   1.9671174291576193E-002
 Born           2   2.9030903489532092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0842391532175142     
 Born           1   2.1321461841355329E-002
 Born           2   3.2822107529798839E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.02350553067515     
 Born           1   1.5151937159329646E-002
 Born           2   1.6051607460279658E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5878975244507405     
 Born           1   2.1321461841226512E-002
 Born           2   3.2822107535860057E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0781707968154293     
 Born           1   1.9671174290692293E-002
 Born           2   2.9030903493184153E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0590057335835135     
 Born           1   1.9671174290539856E-002
 Born           2   2.9030903486393655E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1624091462818873     
 Born           1   1.9671174291522247E-002
 Born           2   2.9030903485784293E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0842391532328817     
 Born           1   2.1321461841264842E-002
 Born           2   3.2822107535651897E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0325687064534304     
 Born           1   1.9671174291372346E-002
 Born           2   2.9030903485157902E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1624091462685895     
 Born           1   1.9671174290557918E-002
 Born           2   2.9030903488645381E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0325686739333926     
 Born           1   2.1321461841317342E-002
 Born           2   3.2822107535140757E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0781707967994874     
 Born           1   1.9671174290746062E-002
 Born           2   2.9030903490071242E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1624091462631014     
 Born           1   1.9671174291399203E-002
 Born           2   2.9030903490623477E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0590057334954226     
 Born           1   1.9671174291576193E-002
 Born           2   2.9030903489532092E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0842391532175142     
 Born           1   2.1321461841355329E-002
 Born           2   3.2822107529798839E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.840104997053587     
 Born           1   1.6106861882635107E-002
 Born           2   1.7099083510726681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.066195366407701     
 Born           1   2.2721937095709518E-002
 Born           2   3.5057635460264216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1030183155124560     
 Born           1   2.0964688384471894E-002
 Born           2   3.1008814106539267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0843471371319580     
 Born           1   2.0964688384310544E-002
 Born           2   3.1008814109580990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126246283798987     
 Born           1   2.0964688385440178E-002
 Born           2   3.1008814114946273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1096068110096027     
 Born           1   2.2721937095748535E-002
 Born           2   3.5057635447785252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0878328975265950     
 Born           1   2.0964688385283054E-002
 Born           2   3.1008814113153700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126246283663993     
 Born           1   2.0964688384330184E-002
 Born           2   3.1008814111662902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0878328645756326     
 Born           1   2.2721937095811110E-002
 Born           2   3.5057635458757161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1030183154964097     
 Born           1   2.0964688384549270E-002
 Born           2   3.1008814103622160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126246283613811     
 Born           1   2.0964688385316468E-002
 Born           2   3.1008814110807046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0843471370458482     
 Born           1   2.0964688385511753E-002
 Born           2   3.1008814116349474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1096068109942008     
 Born           1   2.2721937095852362E-002
 Born           2   3.5057635464397730E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.75075129346050     
 Born           1   1.6106861882635107E-002
 Born           2   1.7099083510726681E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.066195366407701     
 Born           1   2.2721937095709518E-002
 Born           2   3.5057635460264216E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1030183155124560     
 Born           1   2.0964688384471894E-002
 Born           2   3.1008814106539267E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0843471371319580     
 Born           1   2.0964688384310544E-002
 Born           2   3.1008814109580990E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2126246283798987     
 Born           1   2.0964688385440178E-002
 Born           2   3.1008814114946273E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1096068110096027     
 Born           1   2.2721937095748535E-002
 Born           2   3.5057635447785252E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0878328975265950     
 Born           1   2.0964688385283054E-002
 Born           2   3.1008814113153700E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2126246283663993     
 Born           1   2.0964688384330184E-002
 Born           2   3.1008814111662902E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0878328645756326     
 Born           1   2.2721937095811110E-002
 Born           2   3.5057635458757161E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1030183154964097     
 Born           1   2.0964688384549270E-002
 Born           2   3.1008814103622160E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2126246283613811     
 Born           1   2.0964688385316468E-002
 Born           2   3.1008814110807046E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0843471370458482     
 Born           1   2.0964688385511753E-002
 Born           2   3.1008814116349474E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1096068109942008     
 Born           1   2.2721937095852362E-002
 Born           2   3.5057635464397730E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.232855572036527     
 Born           1   1.6870825353746805E-002
 Born           2   1.7936099001384807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.375753155313040     
 Born           1   2.3853876621238317E-002
 Born           2   3.6861389700930236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1243277071710165     
 Born           1   2.2010111271853205E-002
 Born           2   3.2604723082637713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1060326711351054     
 Born           1   2.2010111271689291E-002
 Born           2   3.2604723067832918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556709724495176     
 Born           1   2.2010111272972199E-002
 Born           2   3.2604723071633549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1313434720852109     
 Born           1   2.3853876621287601E-002
 Born           2   3.6861389705838073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1347882025271612     
 Born           1   2.2010111272807959E-002
 Born           2   3.2604723069605535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556709724359227     
 Born           1   2.2010111271734596E-002
 Born           2   3.2604723061481005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1347881692098984     
 Born           1   2.3853876621355800E-002
 Born           2   3.6861389702078812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1243277071549411     
 Born           1   2.2010111271937610E-002
 Born           2   3.2604723077176715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556709724313233     
 Born           1   2.2010111272849665E-002
 Born           2   3.2604723081375417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1060326710511219     
 Born           1   2.2010111273051414E-002
 Born           2   3.2604723079271265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1313434720698659     
 Born           1   2.3853876621410319E-002
 Born           2   3.6861389697087281E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.83386024537128     
 Born           1   1.6870825353746805E-002
 Born           2   1.7936099001384807E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.375753155313040     
 Born           1   2.3853876621238317E-002
 Born           2   3.6861389700930236E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1243277071710165     
 Born           1   2.2010111271853205E-002
 Born           2   3.2604723082637713E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1060326711351054     
 Born           1   2.2010111271689291E-002
 Born           2   3.2604723067832918E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2556709724495176     
 Born           1   2.2010111272972199E-002
 Born           2   3.2604723071633549E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1313434720852109     
 Born           1   2.3853876621287601E-002
 Born           2   3.6861389705838073E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1347882025271612     
 Born           1   2.2010111272807959E-002
 Born           2   3.2604723069605535E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2556709724359227     
 Born           1   2.2010111271734596E-002
 Born           2   3.2604723061481005E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1347881692098984     
 Born           1   2.3853876621355800E-002
 Born           2   3.6861389702078812E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1243277071549411     
 Born           1   2.2010111271937610E-002
 Born           2   3.2604723077176715E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2556709724313233     
 Born           1   2.2010111272849665E-002
 Born           2   3.2604723081375417E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1060326710511219     
 Born           1   2.2010111273051414E-002
 Born           2   3.2604723079271265E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1313434720698659     
 Born           1   2.3853876621410319E-002
 Born           2   3.6861389697087281E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.174331138858747     
 Born           1   1.7310344580339462E-002
 Born           2   1.8417263068961173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.243028448217647     
 Born           1   2.4512308616050357E-002
 Born           2   3.7909162735987377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1375801894871329     
 Born           1   2.2618183022472937E-002
 Born           2   3.3531773811372815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1194790617176933     
 Born           1   2.2618183022300266E-002
 Born           2   3.3531773817460556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824257182882488     
 Born           1   2.2618183023675242E-002
 Born           2   3.3531773821809345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1448455536084168     
 Born           1   2.4512308616101028E-002
 Born           2   3.7909162738303003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1636254520180134     
 Born           1   2.2618183023515356E-002
 Born           2   3.3531773821656900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824257182746264     
 Born           1   2.2618183022343856E-002
 Born           2   3.3531773820083641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1636254184734418     
 Born           1   2.4512308616189877E-002
 Born           2   3.7909162732164874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1375801894710895     
 Born           1   2.2618183022562331E-002
 Born           2   3.3531773822214796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824257182702921     
 Born           1   2.2618183023558239E-002
 Born           2   3.3531773823677270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1194790616353769     
 Born           1   2.2618183023774139E-002
 Born           2   3.3531773817215310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1448455535931321     
 Born           1   2.4512308616250738E-002
 Born           2   3.7909162732941223E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.38193965715107     
 Born           1   1.7310344580339462E-002
 Born           2   1.8417263068961173E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.243028448217647     
 Born           1   2.4512308616050357E-002
 Born           2   3.7909162735987377E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1375801894871329     
 Born           1   2.2618183022472937E-002
 Born           2   3.3531773811372815E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1194790617176933     
 Born           1   2.2618183022300266E-002
 Born           2   3.3531773817460556E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2824257182882488     
 Born           1   2.2618183023675242E-002
 Born           2   3.3531773821809345E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1448455536084168     
 Born           1   2.4512308616101028E-002
 Born           2   3.7909162738303003E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1636254520180134     
 Born           1   2.2618183023515356E-002
 Born           2   3.3531773821656900E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2824257182746264     
 Born           1   2.2618183022343856E-002
 Born           2   3.3531773820083641E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1636254184734418     
 Born           1   2.4512308616189877E-002
 Born           2   3.7909162732164874E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1375801894710895     
 Born           1   2.2618183022562331E-002
 Born           2   3.3531773822214796E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2824257182702921     
 Born           1   2.2618183023558239E-002
 Born           2   3.3531773823677270E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1194790616353769     
 Born           1   2.2618183023774139E-002
 Born           2   3.3531773817215310E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1448455535931321     
 Born           1   2.4512308616250738E-002
 Born           2   3.7909162732941223E-005
 end RHOVAL
10.11.2023 12:19:24:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:24:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71155566
          p =  0.74930780
          d =  9.54693657
          ns   9.54693657
          -------------------
          TOT 11.00489687
   ==========================
      2   s =  0.70895780
          p =  0.70719798
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259362
   ==========================
      3   s =  0.70895781
          p =  0.70719799
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259364
   ==========================
      4   s =  0.70895781
          p =  0.70719799
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259364
   ==========================
      5   s =  0.70895781
          p =  0.70719799
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259364
   ==========================
      6   s =  0.70895780
          p =  0.70719798
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259362
   ==========================
      7   s =  0.70895781
          p =  0.70719799
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259364
   ==========================
      8   s =  0.70895781
          p =  0.70719799
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259364
   ==========================
      9   s =  0.70895780
          p =  0.70719798
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259362
   ==========================
     10   s =  0.70895781
          p =  0.70719799
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259364
   ==========================
     11   s =  0.70895781
          p =  0.70719799
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259364
   ==========================
     12   s =  0.70895781
          p =  0.70719799
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259364
   ==========================
     13   s =  0.70895780
          p =  0.70719798
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259362

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

10.11.2023 12:19:24:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:24:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:19:24:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:24:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004897
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =     0.004897

  Atom    2 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047406

  Atom    3 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047406

  Atom    4 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047406

  Atom    5 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047406

  Atom    6 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047406

  Atom    7 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047406

  Atom    8 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047406

  Atom    9 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047406

  Atom   10 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047406

  Atom   11 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047406

  Atom   12 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047406

  Atom   13 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047406

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:19:24:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:24:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:24:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:24:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:19:24:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:24:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:24:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:24:  >>>>>>>>>>>>>>>>>>>>> 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 12:19:25:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:25:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:25:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:25:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:25:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:25:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  8.2216D-07
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.6454D-08
      rms-error for atom  2 :v+ + v- =  2.2728D-07
      rms-error non spherical contribution for atom   2 :v+ + v- =  8.7155D-08
      rms-error for atom  3 :v+ + v- =  2.1637D-07
      rms-error non spherical contribution for atom   3 :v+ + v- =  8.8093D-08
      rms-error for atom  4 :v+ + v- =  2.1637D-07
      rms-error non spherical contribution for atom   4 :v+ + v- =  8.8093D-08
      rms-error for atom  5 :v+ + v- =  2.1639D-07
      rms-error non spherical contribution for atom   5 :v+ + v- =  8.8094D-08
      rms-error for atom  6 :v+ + v- =  2.2728D-07
      rms-error non spherical contribution for atom   6 :v+ + v- =  8.7155D-08
      rms-error for atom  7 :v+ + v- =  2.1640D-07
      rms-error non spherical contribution for atom   7 :v+ + v- =  8.8094D-08
      rms-error for atom  8 :v+ + v- =  2.1637D-07
      rms-error non spherical contribution for atom   8 :v+ + v- =  8.8093D-08
      rms-error for atom  9 :v+ + v- =  2.2728D-07
      rms-error non spherical contribution for atom   9 :v+ + v- =  8.7155D-08
      rms-error for atom 10 :v+ + v- =  2.1637D-07
      rms-error non spherical contribution for atom  10 :v+ + v- =  8.8093D-08
      rms-error for atom 11 :v+ + v- =  2.1640D-07
      rms-error non spherical contribution for atom  11 :v+ + v- =  8.8094D-08
      rms-error for atom 12 :v+ + v- =  2.1640D-07
      rms-error non spherical contribution for atom  12 :v+ + v- =  8.8094D-08
      rms-error for atom 13 :v+ + v- =  2.2728D-07
      rms-error non spherical contribution for atom  13 :v+ + v- =  8.7155D-08
      ITERATION  14 average rms-error : v+ + v- =  3.2290D-07
10.11.2023 12:19:25:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:25:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):  14
      amj , ---> j=2, 13
          -7.35D-05 -8.55D-03 -4.49D-03 -1.02D-02  2.21D-02  4.82D-03 -6.32D-03
          -3.96D-02 -1.46D-01  8.18D-02 -7.28D-02  1.60D+01
10.11.2023 12:19:25:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:25:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   3.2199817896907163E-013
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.3191006084479054E-011
 cutting pot. ispin           1 iatom           1 ilm           4 rms   2.6754895725675681E-012
 cutting pot. ispin           1 iatom           1 ilm           5 rms   9.7355073448218496E-014
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.0643364311677614E-013
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.5593725233222269E-014
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.1195815566094459E-013
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.0321248102039990E-013
 cutting pot. ispin           1 iatom           1 ilm          11 rms   3.5808631878184341E-015
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.0019925568802875E-013
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.5460298605111047E-012
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.9846551140481910E-013
 cutting pot. ispin           1 iatom           1 ilm          15 rms   3.9803112874464045E-014
 cutting pot. ispin           1 iatom           1 ilm          16 rms   2.4732707173935040E-013
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.2584022529167073E-015
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.2760984230306763E-014
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.0632955355418215E-014
 cutting pot. ispin           1 iatom           1 ilm          20 rms   8.2853204955055709E-015
 cutting pot. ispin           1 iatom           1 ilm          22 rms   7.4248595435988550E-015
 cutting pot. ispin           1 iatom           1 ilm          23 rms   5.1857079386380047E-014
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.5022366723709317E-014
 cutting pot. ispin           1 iatom           2 ilm           3 rms   7.8075130085825666E-012
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.6801432595029522E-012
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.5685563898030593E-012
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.8129323193719587E-013
 cutting pot. ispin           1 iatom           2 ilm          11 rms   9.7464344128512720E-014
 cutting pot. ispin           1 iatom           2 ilm          13 rms   8.9217404412821353E-013
 cutting pot. ispin           1 iatom           2 ilm          15 rms   6.7461907182216546E-014
 cutting pot. ispin           1 iatom           2 ilm          17 rms   3.0228328361562478E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.6713551181497191E-013
 cutting pot. ispin           1 iatom           2 ilm          20 rms   6.3839126889323833E-014
 cutting pot. ispin           1 iatom           2 ilm          22 rms   5.8599236910223126E-014
 cutting pot. ispin           1 iatom           2 ilm          23 rms   5.1195017299423674E-014
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.5597267814214269E-013
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.2771112462113077E-013
 cutting pot. ispin           1 iatom           3 ilm           5 rms   6.7985841238138030E-014
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.7987674707619583E-013
 cutting pot. ispin           1 iatom           3 ilm          10 rms   6.4393193536169941E-014
 cutting pot. ispin           1 iatom           3 ilm          11 rms   6.2199339662648660E-015
 cutting pot. ispin           1 iatom           3 ilm          12 rms   3.4154126485887294E-014
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.1654537807715760E-015
 cutting pot. ispin           1 iatom           3 ilm          18 rms   2.1183848397241378E-014
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.2442972037645421E-014
 cutting pot. ispin           1 iatom           3 ilm          20 rms   7.4959461848413188E-015
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.5882777561360953E-012
 cutting pot. ispin           1 iatom           4 ilm           5 rms   3.8766819033730787E-013
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.8100135462072328E-013
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.3182959970462841E-014
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.0457395599219459E-013
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.4608860728918653E-013
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.6138509084150959E-015
 cutting pot. ispin           1 iatom           4 ilm          19 rms   4.3319748788380590E-014
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.1231461128930155E-014
 cutting pot. ispin           1 iatom           4 ilm          24 rms   2.9179651397413105E-014
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.3837941331536946E-013
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.9442402190436738E-013
 cutting pot. ispin           1 iatom           5 ilm           6 rms   8.9343024204127124E-014
 cutting pot. ispin           1 iatom           5 ilm          10 rms   7.2797936570910876E-014
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.1554104324766439E-015
 cutting pot. ispin           1 iatom           5 ilm          12 rms   5.5179710575279516E-014
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.3938102407467674E-015
 cutting pot. ispin           1 iatom           5 ilm          18 rms   2.2908038886077492E-014
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.2237528476084740E-014
 cutting pot. ispin           1 iatom           5 ilm          20 rms   5.1877192137734285E-015
 cutting pot. ispin           1 iatom           6 ilm           3 rms   8.4411195544675755E-012
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.7893202783985635E-012
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.7688677398110193E-012
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.1655030641489185E-013
 cutting pot. ispin           1 iatom           6 ilm          11 rms   9.3775210117192782E-014
 cutting pot. ispin           1 iatom           6 ilm          13 rms   9.6841379572681856E-013
 cutting pot. ispin           1 iatom           6 ilm          15 rms   3.7066540686254269E-015
 cutting pot. ispin           1 iatom           6 ilm          17 rms   4.4141067532921888E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.7793514409594294E-013
 cutting pot. ispin           1 iatom           6 ilm          20 rms   6.7092890793609083E-014
 cutting pot. ispin           1 iatom           6 ilm          22 rms   6.5888415795508717E-014
 cutting pot. ispin           1 iatom           6 ilm          23 rms   8.3808729037127789E-014
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.7542595852166857E-013
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.2723227318782089E-012
 cutting pot. ispin           1 iatom           7 ilm           5 rms   3.0369897002340201E-013
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.7573486960600320E-013
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.7358529140309160E-014
 cutting pot. ispin           1 iatom           7 ilm          14 rms   8.8120685719563013E-014
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.0943115257392422E-013
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.4945968767152156E-015
 cutting pot. ispin           1 iatom           7 ilm          19 rms   3.6722550130249678E-014
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.0663354973900522E-014
 cutting pot. ispin           1 iatom           7 ilm          24 rms   2.8973980503992837E-014
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.8497314614060109E-012
 cutting pot. ispin           1 iatom           8 ilm           5 rms   3.4689402947919241E-013
 cutting pot. ispin           1 iatom           8 ilm           8 rms   4.9847058332470875E-013
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.7015496750527500E-014
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.2783484471130998E-013
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.6463297678124245E-013
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.8744732243785592E-015
 cutting pot. ispin           1 iatom           8 ilm          19 rms   3.7886588797287195E-014
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.9184355602887163E-014
 cutting pot. ispin           1 iatom           8 ilm          24 rms   4.8775061478119741E-014
 cutting pot. ispin           1 iatom           9 ilm           3 rms   7.4329114735813531E-012
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.7159674528570384E-012
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.6050305063495096E-012
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.8080143322478213E-013
 cutting pot. ispin           1 iatom           9 ilm          11 rms   9.9957887249293014E-014
 cutting pot. ispin           1 iatom           9 ilm          13 rms   8.4449054469333747E-013
 cutting pot. ispin           1 iatom           9 ilm          15 rms   4.2487354806583097E-015
 cutting pot. ispin           1 iatom           9 ilm          17 rms   3.5518436330628738E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.7023685603426665E-013
 cutting pot. ispin           1 iatom           9 ilm          20 rms   6.5045035888984863E-014
 cutting pot. ispin           1 iatom           9 ilm          22 rms   6.0420663773537197E-014
 cutting pot. ispin           1 iatom           9 ilm          23 rms   7.8013622065056417E-014
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.5956372346349667E-013
 cutting pot. ispin           1 iatom          10 ilm           2 rms   6.6159723379320937E-014
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.5880900412476534E-014
 cutting pot. ispin           1 iatom          10 ilm           6 rms   7.0819885234057981E-014
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.9081359092154154E-014
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.8675441481902905E-015
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.3944885559300348E-014
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.9482710268864349E-015
 cutting pot. ispin           1 iatom          10 ilm          18 rms   9.4901171653403030E-015
 cutting pot. ispin           1 iatom          10 ilm          19 rms   6.5889049434571057E-015
 cutting pot. ispin           1 iatom          10 ilm          20 rms   4.1620005723854942E-015
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.6344259661367432E-012
 cutting pot. ispin           1 iatom          11 ilm           5 rms   2.4195393807067182E-013
 cutting pot. ispin           1 iatom          11 ilm           8 rms   4.6688663054868445E-013
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.1852249859417762E-014
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.1964900486714873E-013
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.4625089626318371E-013
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.6194059256954089E-015
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.8364108989069995E-014
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.8342486426460706E-014
 cutting pot. ispin           1 iatom          11 ilm          24 rms   4.5223091001685898E-014
 cutting pot. ispin           1 iatom          12 ilm           2 rms   5.7188841388625201E-013
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.4936296672811631E-013
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.0947301897658798E-014
 cutting pot. ispin           1 iatom          12 ilm          10 rms   6.0905801830218883E-014
 cutting pot. ispin           1 iatom          12 ilm          11 rms   6.5113086452473812E-015
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.7917183181201946E-014
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.4171763790868910E-015
 cutting pot. ispin           1 iatom          12 ilm          18 rms   5.7339079989220071E-015
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.0451225791951789E-014
 cutting pot. ispin           1 iatom          12 ilm          20 rms   5.9004344099207584E-015
 cutting pot. ispin           1 iatom          13 ilm           3 rms   7.9849158060419472E-012
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.7441044676238020E-012
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.6944729418287943E-012
 cutting pot. ispin           1 iatom          13 ilm           9 rms   3.1126289025420188E-013
 cutting pot. ispin           1 iatom          13 ilm          11 rms   9.5890952259374097E-014
 cutting pot. ispin           1 iatom          13 ilm          13 rms   9.0852384686835888E-013
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.2338686779314854E-014
 cutting pot. ispin           1 iatom          13 ilm          17 rms   3.2778646358007872E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.7319522329802175E-013
 cutting pot. ispin           1 iatom          13 ilm          20 rms   6.5150716561957917E-014
 cutting pot. ispin           1 iatom          13 ilm          22 rms   6.4121503267479468E-014
 cutting pot. ispin           1 iatom          13 ilm          23 rms   8.1426838513169217E-014
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.6821042028023691E-013
10.11.2023 12:19:25:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:25:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:25:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:25:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.33857803 p =  -428.61236292

       valence  contribution :  s =    -0.29101168 p =    -0.20834719
                                d =    -1.84853432
                                ns      0.00087662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.29795752
                                   band energy per atom :   -2.3470165717

     coulomb  contribution :   0   1423.36875945  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000871
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36875073

     ex.-cor. contribution :   0   -130.08380828  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146191
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08234637

     eff. pot. contribution     :  -2704.45175700
     total double counting contribution                 :  -1411.16535264

   Total contribution of atom  1 = -3309.46331016
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700623 p =  -428.54665012

       valence  contribution :  s =    -0.27767953 p =    -0.19175595
                                d =    -1.79166836
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367098
                                   band energy per atom :   -2.2600146369

     coulomb  contribution :   0   1422.65557529  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546635

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91131029
     total double counting contribution                 :  -1411.30080139

   Total contribution of atom  2 = -3309.41447237
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700610 p =  -428.54664995

       valence  contribution :  s =    -0.27767953 p =    -0.19175595
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367072
                                   band energy per atom :   -2.2600146735

     coulomb  contribution :   0   1422.65557427  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546533

     ex.-cor. contribution :   0   -130.04651104  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495739

     eff. pot. contribution     :  -2703.91130960
     total double counting contribution                 :  -1411.30080166

   Total contribution of atom  3 = -3309.41447238
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700610 p =  -428.54664995

       valence  contribution :  s =    -0.27767953 p =    -0.19175595
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367072
                                   band energy per atom :   -2.2600146735

     coulomb  contribution :   0   1422.65557427  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546533

     ex.-cor. contribution :   0   -130.04651104  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495739

     eff. pot. contribution     :  -2703.91130960
     total double counting contribution                 :  -1411.30080166

   Total contribution of atom  4 = -3309.41447238
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700610 p =  -428.54664994

       valence  contribution :  s =    -0.27767953 p =    -0.19175595
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367072
                                   band energy per atom :   -2.2600146734

     coulomb  contribution :   0   1422.65557427  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546533

     ex.-cor. contribution :   0   -130.04651104  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495739

     eff. pot. contribution     :  -2703.91130960
     total double counting contribution                 :  -1411.30080166

   Total contribution of atom  5 = -3309.41447238
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700623 p =  -428.54665012

       valence  contribution :  s =    -0.27767953 p =    -0.19175595
                                d =    -1.79166836
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367098
                                   band energy per atom :   -2.2600146369

     coulomb  contribution :   0   1422.65557529  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546635

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91131028
     total double counting contribution                 :  -1411.30080139

   Total contribution of atom  6 = -3309.41447237
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700610 p =  -428.54664994

       valence  contribution :  s =    -0.27767953 p =    -0.19175595
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367072
                                   band energy per atom :   -2.2600146734

     coulomb  contribution :   0   1422.65557427  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546533

     ex.-cor. contribution :   0   -130.04651104  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495739

     eff. pot. contribution     :  -2703.91130960
     total double counting contribution                 :  -1411.30080166

   Total contribution of atom  7 = -3309.41447238
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700610 p =  -428.54664995

       valence  contribution :  s =    -0.27767953 p =    -0.19175595
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367072
                                   band energy per atom :   -2.2600146735

     coulomb  contribution :   0   1422.65557427  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546533

     ex.-cor. contribution :   0   -130.04651104  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495739

     eff. pot. contribution     :  -2703.91130960
     total double counting contribution                 :  -1411.30080166

   Total contribution of atom  8 = -3309.41447238
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700623 p =  -428.54665012

       valence  contribution :  s =    -0.27767953 p =    -0.19175595
                                d =    -1.79166836
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367098
                                   band energy per atom :   -2.2600146369

     coulomb  contribution :   0   1422.65557529  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546635

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91131028
     total double counting contribution                 :  -1411.30080139

   Total contribution of atom  9 = -3309.41447237
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700610 p =  -428.54664995

       valence  contribution :  s =    -0.27767953 p =    -0.19175595
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367072
                                   band energy per atom :   -2.2600146735

     coulomb  contribution :   0   1422.65557427  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546533

     ex.-cor. contribution :   0   -130.04651104  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495739

     eff. pot. contribution     :  -2703.91130960
     total double counting contribution                 :  -1411.30080166

   Total contribution of atom 10 = -3309.41447238
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700610 p =  -428.54664994

       valence  contribution :  s =    -0.27767953 p =    -0.19175595
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367072
                                   band energy per atom :   -2.2600146734

     coulomb  contribution :   0   1422.65557427  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546533

     ex.-cor. contribution :   0   -130.04651104  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495739

     eff. pot. contribution     :  -2703.91130960
     total double counting contribution                 :  -1411.30080166

   Total contribution of atom 11 = -3309.41447238
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700610 p =  -428.54664994

       valence  contribution :  s =    -0.27767953 p =    -0.19175595
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367072
                                   band energy per atom :   -2.2600146734

     coulomb  contribution :   0   1422.65557427  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546533

     ex.-cor. contribution :   0   -130.04651104  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495739

     eff. pot. contribution     :  -2703.91130960
     total double counting contribution                 :  -1411.30080166

   Total contribution of atom 12 = -3309.41447238
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700623 p =  -428.54665012

       valence  contribution :  s =    -0.27767953 p =    -0.19175595
                                d =    -1.79166836
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367098
                                   band energy per atom :   -2.2600146369

     coulomb  contribution :   0   1422.65557529  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546635

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91131028
     total double counting contribution                 :  -1411.30080139

   Total contribution of atom 13 = -3309.41447237
                                   sum of band energies :  -29.4671925068
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43697867
                                eV  :  -585354.67304444
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:19:25:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           15
10.11.2023 12:19:25:  >>>>>>>>>>>>>>>>>>>>>  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   1061.8789411055147     
 Born           1   1.2397164151726986E-002
 Born           2   1.0018495099236510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2031947600765198     
 Born           1   1.7737025144284189E-002
 Born           2   2.0466919990574367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6058145580003833     
 Born           1   1.6266069086676160E-002
 Born           2   1.8071549304553145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6058151340991067     
 Born           1   1.6266069086619803E-002
 Born           2   1.8071549301258617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107785199720507     
 Born           1   1.6266069086663885E-002
 Born           2   1.8071549319722353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6058130601621654     
 Born           1   1.7737025144290777E-002
 Born           2   2.0466919991631399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107820926095920     
 Born           1   1.6266069086593143E-002
 Born           2   1.8071549311527041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107826686984700     
 Born           1   1.6266069086632206E-002
 Born           2   1.8071549289859251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107820916444112     
 Born           1   1.7737025144274162E-002
 Born           2   2.0466920016092342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6058145580327334     
 Born           1   1.6266069086709564E-002
 Born           2   1.8071549303531064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107785200173415     
 Born           1   1.6266069086573763E-002
 Born           2   1.8071549333526984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6058151343358107     
 Born           1   1.6266069086701255E-002
 Born           2   1.8071549288232958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6058130601956830     
 Born           1   1.7737025144269253E-002
 Born           2   2.0466919999438590E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8825939379205     
 Born           1   1.2397164151726986E-002
 Born           2   1.0018495099236510E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6104473270053550     
 Born           1   1.7737025144284189E-002
 Born           2   2.0466919990574367E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6058145580003833     
 Born           1   1.6266069086676160E-002
 Born           2   1.8071549304553145E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6058151340991067     
 Born           1   1.6266069086619803E-002
 Born           2   1.8071549301258617E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2107785199720507     
 Born           1   1.6266069086663885E-002
 Born           2   1.8071549319722353E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6058130601621654     
 Born           1   1.7737025144290777E-002
 Born           2   2.0466919991631399E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2107820926095920     
 Born           1   1.6266069086593143E-002
 Born           2   1.8071549311527041E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2107826686984700     
 Born           1   1.6266069086632206E-002
 Born           2   1.8071549289859251E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2107820916444112     
 Born           1   1.7737025144274162E-002
 Born           2   2.0466920016092342E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6058145580327334     
 Born           1   1.6266069086709564E-002
 Born           2   1.8071549303531064E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2107785200173415     
 Born           1   1.6266069086573763E-002
 Born           2   1.8071549333526984E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6058151343358107     
 Born           1   1.6266069086701255E-002
 Born           2   1.8071549288232958E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6058130601956830     
 Born           1   1.7737025144269253E-002
 Born           2   2.0466919999438590E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.335065647644882     
 Born           1   1.2269888582648780E-002
 Born           2   9.8963234913974179E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1340547335736426     
 Born           1   1.7563349401234100E-002
 Born           2   2.0233268789390431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996191070328662     
 Born           1   1.6106136383927435E-002
 Born           2   1.7864478333728519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996196814797790     
 Born           1   1.6106136383838621E-002
 Born           2   1.7864478334296441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983902427826019     
 Born           1   1.6106136383904082E-002
 Born           2   1.7864478345245857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996176126284642     
 Born           1   1.7563349401248290E-002
 Born           2   2.0233268785049045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983938068976849     
 Born           1   1.6106136383817016E-002
 Born           2   1.7864478335569888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983943813347722     
 Born           1   1.6106136383828282E-002
 Born           2   1.7864478345119466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983938059353623     
 Born           1   1.7563349401261960E-002
 Born           2   2.0233268758547102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996191070651151     
 Born           1   1.6106136383921041E-002
 Born           2   1.7864478352455266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983902428277409     
 Born           1   1.6106136383806594E-002
 Born           2   1.7864478364294130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996196817157204     
 Born           1   1.6106136383914546E-002
 Born           2   1.7864478340038634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996176126618833     
 Born           1   1.7563349401269131E-002
 Born           2   2.0233268764716250E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8498282403852     
 Born           1   1.2269888582648780E-002
 Born           2   9.8963234913974179E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5377056182666946     
 Born           1   1.7563349401234100E-002
 Born           2   2.0233268789390431E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5996191070328662     
 Born           1   1.6106136383927435E-002
 Born           2   1.7864478333728519E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5996196814797790     
 Born           1   1.6106136383838621E-002
 Born           2   1.7864478334296441E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1983902427826019     
 Born           1   1.6106136383904082E-002
 Born           2   1.7864478345245857E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5996176126284642     
 Born           1   1.7563349401248290E-002
 Born           2   2.0233268785049045E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1983938068976849     
 Born           1   1.6106136383817016E-002
 Born           2   1.7864478335569888E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1983943813347722     
 Born           1   1.6106136383828282E-002
 Born           2   1.7864478345119466E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1983938059353623     
 Born           1   1.7563349401261960E-002
 Born           2   2.0233268758547102E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5996191070651151     
 Born           1   1.6106136383921041E-002
 Born           2   1.7864478352455266E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1983902428277409     
 Born           1   1.6106136383806594E-002
 Born           2   1.7864478364294130E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5996196817157204     
 Born           1   1.6106136383914546E-002
 Born           2   1.7864478340038634E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5996176126618833     
 Born           1   1.7563349401269131E-002
 Born           2   2.0233268764716250E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.016334144315934     
 Born           1   1.2008574441063269E-002
 Born           2   9.6562372027875958E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9912740830248543     
 Born           1   1.7203647037219546E-002
 Born           2   1.9764026723882024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872264739369011     
 Born           1   1.5775230455589793E-002
 Born           2   1.7449262159245564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872270450594490     
 Born           1   1.5775230455479107E-002
 Born           2   1.7449262178797998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1736099972558902     
 Born           1   1.5775230455554082E-002
 Born           2   1.7449262182719103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872249864191188     
 Born           1   1.7203647037219622E-002
 Born           2   1.9764026734047141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1736135442674929     
 Born           1   1.5775230455473389E-002
 Born           2   1.7449262183778836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1736141153802269     
 Born           1   1.5775230455534184E-002
 Born           2   1.7449262157046595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1736135433107506     
 Born           1   1.7203647037235620E-002
 Born           2   1.9764026727569813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872264739689528     
 Born           1   1.5775230455599219E-002
 Born           2   1.7449262184205704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1736099973007423     
 Born           1   1.5775230455477608E-002
 Born           2   1.7449262176055475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872270452938442     
 Born           1   1.5775230455561368E-002
 Born           2   1.7449262167959452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872249864523367     
 Born           1   1.7203647037227814E-002
 Born           2   1.9764026719887498E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2601371842047     
 Born           1   1.2008574441063269E-002
 Born           2   9.6562372027875958E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3876132842148632     
 Born           1   1.7203647037219546E-002
 Born           2   1.9764026723882024E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5872264739369011     
 Born           1   1.5775230455589793E-002
 Born           2   1.7449262159245564E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5872270450594490     
 Born           1   1.5775230455479107E-002
 Born           2   1.7449262178797998E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1736099972558902     
 Born           1   1.5775230455554082E-002
 Born           2   1.7449262182719103E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5872249864191188     
 Born           1   1.7203647037219622E-002
 Born           2   1.9764026734047141E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1736135442674929     
 Born           1   1.5775230455473389E-002
 Born           2   1.7449262183778836E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1736141153802269     
 Born           1   1.5775230455534184E-002
 Born           2   1.7449262157046595E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1736135433107506     
 Born           1   1.7203647037235620E-002
 Born           2   1.9764026727569813E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5872264739689528     
 Born           1   1.5775230455599219E-002
 Born           2   1.7449262184205704E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1736099973007423     
 Born           1   1.5775230455477608E-002
 Born           2   1.7449262176055475E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5872270452938442     
 Born           1   1.5775230455561368E-002
 Born           2   1.7449262167959452E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5872249864523367     
 Born           1   1.7203647037227814E-002
 Born           2   1.9764026719887498E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.803344682285630     
 Born           1   1.1916789776665241E-002
 Born           2   9.5742149154044410E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9424970177209704     
 Born           1   1.7076558293320044E-002
 Born           2   1.9602775166472084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5810204022727046     
 Born           1   1.5658387522012998E-002
 Born           2   1.7306626103474472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5810209718355694     
 Born           1   1.5658387521948768E-002
 Born           2   1.7306626106827910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1612001138556867     
 Born           1   1.5658387521998860E-002
 Born           2   1.7306626097577805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5810189182172305     
 Born           1   1.7076558293317289E-002
 Born           2   1.9602775169118700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1612036523805012     
 Born           1   1.5658387521889819E-002
 Born           2   1.7306626117742854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1612042219335725     
 Born           1   1.5658387521953913E-002
 Born           2   1.7306626100481295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1612036514262938     
 Born           1   1.7076558293318035E-002
 Born           2   1.9602775159783655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5810204023046652     
 Born           1   1.5658387522053709E-002
 Born           2   1.7306626098850960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1612001139004100     
 Born           1   1.5658387521917311E-002
 Born           2   1.7306626099450449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5810209720692647     
 Born           1   1.5658387522029332E-002
 Born           2   1.7306626074956286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5810189182503454     
 Born           1   1.7076558293307072E-002
 Born           2   1.9602775178565973E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4358011242812     
 Born           1   1.1916789776665241E-002
 Born           2   9.5742149154044410E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3360849607145875     
 Born           1   1.7076558293320044E-002
 Born           2   1.9602775166472084E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5810204022727046     
 Born           1   1.5658387522012998E-002
 Born           2   1.7306626103474472E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5810209718355694     
 Born           1   1.5658387521948768E-002
 Born           2   1.7306626106827910E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1612001138556867     
 Born           1   1.5658387521998860E-002
 Born           2   1.7306626097577805E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5810189182172305     
 Born           1   1.7076558293317289E-002
 Born           2   1.9602775169118700E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1612036523805012     
 Born           1   1.5658387521889819E-002
 Born           2   1.7306626117742854E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1612042219335725     
 Born           1   1.5658387521953913E-002
 Born           2   1.7306626100481295E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1612036514262938     
 Born           1   1.7076558293318035E-002
 Born           2   1.9602775159783655E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5810204023046652     
 Born           1   1.5658387522053709E-002
 Born           2   1.7306626098850960E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1612001139004100     
 Born           1   1.5658387521917311E-002
 Born           2   1.7306626099450449E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5810209720692647     
 Born           1   1.5658387522029332E-002
 Born           2   1.7306626074956286E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5810189182503454     
 Born           1   1.7076558293307072E-002
 Born           2   1.9602775178565973E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.5810204022940777     
 Born           1   1.1940116357176414E-002
 Born           2   9.6021143197200880E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9559123913239111     
 Born           1   1.7106778134556435E-002
 Born           2   1.9657318006116406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731627671996842     
 Born           1   1.5686392327820736E-002
 Born           2   1.7354874625851328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731633351346686     
 Born           1   1.5686392327751680E-002
 Born           2   1.7354874603256131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454869089024013     
 Born           1   1.5686392327806161E-002
 Born           2   1.7354874611729377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731612875405485     
 Born           1   1.7106778134601781E-002
 Born           2   1.9657317986246914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454904370049235     
 Born           1   1.5686392327709991E-002
 Born           2   1.7354874626583767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454910049301459     
 Born           1   1.5686392327737563E-002
 Born           2   1.7354874628291596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454904360530564     
 Born           1   1.7106778134584843E-002
 Born           2   1.9657317990251716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731627672315533     
 Born           1   1.5686392327844523E-002
 Born           2   1.7354874607024353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454869089470110     
 Born           1   1.5686392327748627E-002
 Born           2   1.7354874601713206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731633353677248     
 Born           1   1.5686392327815258E-002
 Born           2   1.7354874619276661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731612875735776     
 Born           1   1.7106778134598162E-002
 Born           2   1.9657317982195010E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6644766032416     
 Born           1   1.1940116357176414E-002
 Born           2   9.6021143197200880E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3489073251528376     
 Born           1   1.7106778134556435E-002
 Born           2   1.9657318006116406E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5731627671996842     
 Born           1   1.5686392327820736E-002
 Born           2   1.7354874625851328E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5731633351346686     
 Born           1   1.5686392327751680E-002
 Born           2   1.7354874603256131E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1454869089024013     
 Born           1   1.5686392327806161E-002
 Born           2   1.7354874611729377E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5731612875405485     
 Born           1   1.7106778134601781E-002
 Born           2   1.9657317986246914E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1454904370049235     
 Born           1   1.5686392327709991E-002
 Born           2   1.7354874626583767E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1454910049301459     
 Born           1   1.5686392327737563E-002
 Born           2   1.7354874628291596E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1454904360530564     
 Born           1   1.7106778134584843E-002
 Born           2   1.9657317990251716E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5731627672315533     
 Born           1   1.5686392327844523E-002
 Born           2   1.7354874607024353E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1454869089470110     
 Born           1   1.5686392327748627E-002
 Born           2   1.7354874601713206E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5731633353677248     
 Born           1   1.5686392327815258E-002
 Born           2   1.7354874619276661E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5731612875735776     
 Born           1   1.7106778134598162E-002
 Born           2   1.9657317982195010E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9494629722366681     
 Born           1   1.1982848789361964E-002
 Born           2   9.6530205385469956E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9804428837749901     
 Born           1   1.7162207594421837E-002
 Born           2   1.9756855852451404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591937380552578     
 Born           1   1.5737751247393097E-002
 Born           2   1.7442924835829203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591943030973230     
 Born           1   1.5737751247303537E-002
 Born           2   1.7442924840519238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175525213494959     
 Born           1   1.5737751247342262E-002
 Born           2   1.7442924822799634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591922662123467     
 Born           1   1.7162207594407598E-002
 Born           2   1.9756855858364473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175560309235646     
 Born           1   1.5737751247256449E-002
 Born           2   1.7442924835633887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175565959559073     
 Born           1   1.5737751247290176E-002
 Born           2   1.7442924837707576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175560299758578     
 Born           1   1.7162207594423735E-002
 Born           2   1.9756855838997983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591937380869720     
 Born           1   1.5737751247396722E-002
 Born           2   1.7442924819481951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175525213938879     
 Born           1   1.5737751247270653E-002
 Born           2   1.7442924844127995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591943033292335     
 Born           1   1.5737751247375080E-002
 Born           2   1.7442924819257847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591922662452125     
 Born           1   1.7162207594427211E-002
 Born           2   1.9756855845019375E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7525608698891     
 Born           1   1.1982848789361964E-002
 Born           2   9.6530205385469956E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3723728725907991     
 Born           1   1.7162207594421837E-002
 Born           2   1.9756855852451404E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5591937380552578     
 Born           1   1.5737751247393097E-002
 Born           2   1.7442924835829203E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5591943030973230     
 Born           1   1.5737751247303537E-002
 Born           2   1.7442924840519238E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1175525213494959     
 Born           1   1.5737751247342262E-002
 Born           2   1.7442924822799634E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5591922662123467     
 Born           1   1.7162207594407598E-002
 Born           2   1.9756855858364473E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1175560309235646     
 Born           1   1.5737751247256449E-002
 Born           2   1.7442924835633887E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1175565959559073     
 Born           1   1.5737751247290176E-002
 Born           2   1.7442924837707576E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1175560299758578     
 Born           1   1.7162207594423735E-002
 Born           2   1.9756855838997983E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5591937380869720     
 Born           1   1.5737751247396722E-002
 Born           2   1.7442924819481951E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1175525213938879     
 Born           1   1.5737751247270653E-002
 Born           2   1.7442924844127995E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5591943033292335     
 Born           1   1.5737751247375080E-002
 Born           2   1.7442924819257847E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5591922662452125     
 Born           1   1.7162207594427211E-002
 Born           2   1.9756855845019375E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7913477005556135     
 Born           1   1.2046320678697523E-002
 Born           2   9.7281814828975498E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0167785465619863     
 Born           1   1.7244692198469018E-002
 Born           2   1.9903856910236890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393914990580457     
 Born           1   1.5814161363981536E-002
 Born           2   1.7572958740845415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393920600015161     
 Born           1   1.5814161363913899E-002
 Born           2   1.7572958731995967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779532452831937     
 Born           1   1.5814161363950429E-002
 Born           2   1.7572958733204449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393900382964860     
 Born           1   1.7244692198476297E-002
 Born           2   1.9903856909875959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779567285915945     
 Born           1   1.5814161363888392E-002
 Born           2   1.7572958740167480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779572895254095     
 Born           1   1.5814161363925147E-002
 Born           2   1.7572958736254585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779567276497906     
 Born           1   1.7244692198468685E-002
 Born           2   1.9903856921746204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393914990895317     
 Born           1   1.5814161364018284E-002
 Born           2   1.7572958749490681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779532453272687     
 Born           1   1.5814161363899227E-002
 Born           2   1.7572958728912428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393920602318043     
 Born           1   1.5814161363994255E-002
 Born           2   1.7572958737779532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393900383291186     
 Born           1   1.7244692198510620E-002
 Born           2   1.9903856901076550E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8234196340695     
 Born           1   1.2046320678697523E-002
 Born           2   9.7281814828975498E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4071734590321130     
 Born           1   1.7244692198469018E-002
 Born           2   1.9903856910236890E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5393914990580457     
 Born           1   1.5814161363981536E-002
 Born           2   1.7572958740845415E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5393920600015161     
 Born           1   1.5814161363913899E-002
 Born           2   1.7572958731995967E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0779532452831937     
 Born           1   1.5814161363950429E-002
 Born           2   1.7572958733204449E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5393900382964860     
 Born           1   1.7244692198476297E-002
 Born           2   1.9903856909875959E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0779567285915945     
 Born           1   1.5814161363888392E-002
 Born           2   1.7572958740167480E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0779572895254095     
 Born           1   1.5814161363925147E-002
 Born           2   1.7572958736254585E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0779567276497906     
 Born           1   1.7244692198468685E-002
 Born           2   1.9903856921746204E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5393914990895317     
 Born           1   1.5814161364018284E-002
 Born           2   1.7572958749490681E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0779532453272687     
 Born           1   1.5814161363899227E-002
 Born           2   1.7572958728912428E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5393920602318043     
 Born           1   1.5814161363994255E-002
 Born           2   1.7572958737779532E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5393900383291186     
 Born           1   1.7244692198510620E-002
 Born           2   1.9903856901076550E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5162822630521244     
 Born           1   1.2132471239638457E-002
 Born           2   9.8294179083387958E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0659241898545133     
 Born           1   1.7356912994653508E-002
 Born           2   2.0101920384479798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141494884908835     
 Born           1   1.5918088269757914E-002
 Born           2   1.7748158151085073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141500442140341     
 Born           1   1.5918088269650695E-002
 Born           2   1.7748158176656299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274758519906895     
 Born           1   1.5918088269712759E-002
 Born           2   1.7748158145298994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141480418568500     
 Born           1   1.7356912994669065E-002
 Born           2   2.0101920380173086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274793018181478     
 Born           1   1.5918088269619279E-002
 Born           2   1.7748158149584899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274798575317314     
 Born           1   1.5918088269642555E-002
 Born           2   1.7748158170074220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274793008838703     
 Born           1   1.7356912994659999E-002
 Born           2   2.0101920381814710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141494885220879     
 Born           1   1.5918088269766425E-002
 Born           2   1.7748158151804448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274758520343710     
 Born           1   1.5918088269641965E-002
 Born           2   1.7748158126332219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141500444422595     
 Born           1   1.5918088269748526E-002
 Born           2   1.7748158139754059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141480418891837     
 Born           1   1.7356912994668395E-002
 Born           2   2.0101920383061770E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0519484995270     
 Born           1   1.2132471239638457E-002
 Born           2   9.8294179083387958E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4543138522956989     
 Born           1   1.7356912994653508E-002
 Born           2   2.0101920384479798E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5141494884908835     
 Born           1   1.5918088269757914E-002
 Born           2   1.7748158151085073E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5141500442140341     
 Born           1   1.5918088269650695E-002
 Born           2   1.7748158176656299E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0274758519906895     
 Born           1   1.5918088269712759E-002
 Born           2   1.7748158145298994E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5141480418568500     
 Born           1   1.7356912994669065E-002
 Born           2   2.0101920380173086E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0274793018181478     
 Born           1   1.5918088269619279E-002
 Born           2   1.7748158149584899E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0274798575317314     
 Born           1   1.5918088269642555E-002
 Born           2   1.7748158170074220E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0274793008838703     
 Born           1   1.7356912994659999E-002
 Born           2   2.0101920381814710E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5141494885220879     
 Born           1   1.5918088269766425E-002
 Born           2   1.7748158151804448E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0274758520343710     
 Born           1   1.5918088269641965E-002
 Born           2   1.7748158126332219E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5141500444422595     
 Born           1   1.5918088269748526E-002
 Born           2   1.7748158139754059E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5141480418891837     
 Born           1   1.7356912994668395E-002
 Born           2   2.0101920383061770E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.010227974266378     
 Born           1   1.2243878865007619E-002
 Born           2   9.9591672106344892E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1292154724601016     
 Born           1   1.7502428389910899E-002
 Born           2   2.0355860264005187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839600621072093     
 Born           1   1.6052804943881324E-002
 Born           2   1.7972778954579611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839606115932797     
 Born           1   1.6052804943786057E-002
 Born           2   1.7972778962296854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9671049210527842     
 Born           1   1.6052804943863890E-002
 Born           2   1.7972778931543655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839586323727465     
 Born           1   1.7502428389916301E-002
 Born           2   2.0355860266873675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9671083308373554     
 Born           1   1.6052804943791726E-002
 Born           2   1.7972778950051224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9671088803139556     
 Born           1   1.6052804943808570E-002
 Born           2   1.7972778953101674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9671083299120724     
 Born           1   1.7502428389933294E-002
 Born           2   2.0355860264224515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839600621380771     
 Born           1   1.6052804943933269E-002
 Born           2   1.7972778922046939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9671049210960003     
 Born           1   1.6052804943802752E-002
 Born           2   1.7972778937718322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839606118190374     
 Born           1   1.6052804943877397E-002
 Born           2   1.7972778936429297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839586324047329     
 Born           1   1.7502428389922400E-002
 Born           2   2.0355860287195598E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6586517947262     
 Born           1   1.2243878865007619E-002
 Born           2   9.9591672106344892E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5151239281939359     
 Born           1   1.7502428389910899E-002
 Born           2   2.0355860264005187E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4839600621072093     
 Born           1   1.6052804943881324E-002
 Born           2   1.7972778954579611E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4839606115932797     
 Born           1   1.6052804943786057E-002
 Born           2   1.7972778962296854E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9671049210527842     
 Born           1   1.6052804943863890E-002
 Born           2   1.7972778931543655E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4839586323727465     
 Born           1   1.7502428389916301E-002
 Born           2   2.0355860266873675E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9671083308373554     
 Born           1   1.6052804943791726E-002
 Born           2   1.7972778950051224E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9671088803139556     
 Born           1   1.6052804943808570E-002
 Born           2   1.7972778953101674E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9671083299120724     
 Born           1   1.7502428389933294E-002
 Born           2   2.0355860264224515E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4839600621380771     
 Born           1   1.6052804943933269E-002
 Born           2   1.7972778922046939E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9671049210960003     
 Born           1   1.6052804943802752E-002
 Born           2   1.7972778937718322E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4839606118190374     
 Born           1   1.6052804943877397E-002
 Born           2   1.7972778936429297E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4839586324047329     
 Born           1   1.7502428389922400E-002
 Born           2   2.0355860287195598E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.221630977094360     
 Born           1   1.2383793649137713E-002
 Born           2   1.0120528275591742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2083252699224882     
 Born           1   1.7685713956488491E-002
 Born           2   2.0671790545549747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493956400596972     
 Born           1   1.6222428819115908E-002
 Born           2   1.8252226398751492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493961824137047     
 Born           1   1.6222428819029168E-002
 Born           2   1.8252226394164623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979851392784157     
 Born           1   1.6222428819116168E-002
 Born           2   1.8252226390693502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493942296778926     
 Born           1   1.7685713956504579E-002
 Born           2   2.0671790558727232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979885032180084     
 Born           1   1.6222428819014128E-002
 Born           2   1.8252226391511184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979890455626576     
 Born           1   1.6222428819037717E-002
 Born           2   1.8252226407523135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979885023030079     
 Born           1   1.7685713956526496E-002
 Born           2   2.0671790548036060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493956400901808     
 Born           1   1.6222428819133817E-002
 Born           2   1.8252226406979506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979851393210865     
 Born           1   1.6222428819001870E-002
 Born           2   1.8252226428190062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493961826366495     
 Born           1   1.6222428819128405E-002
 Born           2   1.8252226394820741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493942297094757     
 Born           1   1.7685713956535482E-002
 Born           2   2.0671790571381518E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9031539926302     
 Born           1   1.2383793649137713E-002
 Born           2   1.0120528275591742E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5912593360222083     
 Born           1   1.7685713956488491E-002
 Born           2   2.0671790545549747E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4493956400596972     
 Born           1   1.6222428819115908E-002
 Born           2   1.8252226398751492E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4493961824137047     
 Born           1   1.6222428819029168E-002
 Born           2   1.8252226394164623E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8979851392784157     
 Born           1   1.6222428819116168E-002
 Born           2   1.8252226390693502E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4493942296778926     
 Born           1   1.7685713956504579E-002
 Born           2   2.0671790558727232E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8979885032180084     
 Born           1   1.6222428819014128E-002
 Born           2   1.8252226391511184E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8979890455626576     
 Born           1   1.6222428819037717E-002
 Born           2   1.8252226407523135E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8979885023030079     
 Born           1   1.7685713956526496E-002
 Born           2   2.0671790548036060E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4493956400901808     
 Born           1   1.6222428819133817E-002
 Born           2   1.8252226406979506E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8979851393210865     
 Born           1   1.6222428819001870E-002
 Born           2   1.8252226428190062E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4493961826366495     
 Born           1   1.6222428819128405E-002
 Born           2   1.8252226394820741E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4493942297094757     
 Born           1   1.7685713956535482E-002
 Born           2   2.0671790571381518E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.125081118151897     
 Born           1   1.2556170612885057E-002
 Born           2   1.0317310991473148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3052500495449602     
 Born           1   1.7912202244207323E-002
 Born           2   2.1057219081983151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110843380327367     
 Born           1   1.6431958973574693E-002
 Born           2   1.8593138300380235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110848724928200     
 Born           1   1.6431958973445522E-002
 Born           2   1.8593138308433892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213725697843177     
 Born           1   1.6431958973544651E-002
 Born           2   1.8593138306029613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110829491062704     
 Born           1   1.7912202244218755E-002
 Born           2   2.1057219074116624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213758829108881     
 Born           1   1.6431958973447885E-002
 Born           2   1.8593138295422846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213764173617415     
 Born           1   1.6431958973478648E-002
 Born           2   1.8593138301026057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213758820072874     
 Born           1   1.7912202244235374E-002
 Born           2   2.1057219053700789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110843380627904     
 Born           1   1.6431958973577375E-002
 Born           2   1.8593138309710669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213725698263969     
 Born           1   1.6431958973448225E-002
 Born           2   1.8593138299086145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110848727126539     
 Born           1   1.6431958973568143E-002
 Born           2   1.8593138321020954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110829491374033     
 Born           1   1.7912202244264999E-002
 Born           2   2.1057219050031286E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0764481019110     
 Born           1   1.2556170612885057E-002
 Born           2   1.0317310991473148E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6846793326656675     
 Born           1   1.7912202244207323E-002
 Born           2   2.1057219081983151E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4110843380327367     
 Born           1   1.6431958973574693E-002
 Born           2   1.8593138300380235E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4110848724928200     
 Born           1   1.6431958973445522E-002
 Born           2   1.8593138308433892E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8213725697843177     
 Born           1   1.6431958973544651E-002
 Born           2   1.8593138306029613E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4110829491062704     
 Born           1   1.7912202244218755E-002
 Born           2   2.1057219074116624E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8213758829108881     
 Born           1   1.6431958973447885E-002
 Born           2   1.8593138295422846E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8213764173617415     
 Born           1   1.6431958973478648E-002
 Born           2   1.8593138301026057E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8213758820072874     
 Born           1   1.7912202244235374E-002
 Born           2   2.1057219053700789E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4110843380627904     
 Born           1   1.6431958973577375E-002
 Born           2   1.8593138309710669E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8213725698263969     
 Born           1   1.6431958973448225E-002
 Born           2   1.8593138299086145E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4110848727126539     
 Born           1   1.6431958973568143E-002
 Born           2   1.8593138321020954E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4110829491374033     
 Born           1   1.7912202244264999E-002
 Born           2   2.1057219050031286E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.718500481996813     
 Born           1   1.2765695520874715E-002
 Born           2   1.0554083524506433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4222497722149114     
 Born           1   1.8188311727937851E-002
 Born           2   2.1521136431341172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696780123036900     
 Born           1   1.6687303467674330E-002
 Born           2   1.9003463756469269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696785382450058     
 Born           1   1.6687303467581665E-002
 Born           2   1.9003463755959982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385707514594646     
 Born           1   1.6687303467669060E-002
 Born           2   1.9003463747299606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696766465709556     
 Born           1   1.8188311727934395E-002
 Born           2   2.1521136460344614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385740096707218     
 Born           1   1.6687303467563509E-002
 Born           2   1.9003463764081355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385745356029441     
 Born           1   1.6687303467575982E-002
 Born           2   1.9003463775057794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385740087794277     
 Born           1   1.8188311727919463E-002
 Born           2   2.1521136446914818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696780123332815     
 Born           1   1.6687303467708064E-002
 Born           2   1.9003463760111819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385707515009008     
 Born           1   1.6687303467563804E-002
 Born           2   1.9003463733242596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696785384614873     
 Born           1   1.6687303467682862E-002
 Born           2   1.9003463746564578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696766466016088     
 Born           1   1.8188311727947243E-002
 Born           2   2.1521136426490506E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4917017826829     
 Born           1   1.2765695520874715E-002
 Born           2   1.0554083524506433E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7975739612376174     
 Born           1   1.8188311727937851E-002
 Born           2   2.1521136431341172E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3696780123036900     
 Born           1   1.6687303467674330E-002
 Born           2   1.9003463756469269E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3696785382450058     
 Born           1   1.6687303467581665E-002
 Born           2   1.9003463755959982E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7385707514594646     
 Born           1   1.6687303467669060E-002
 Born           2   1.9003463747299606E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3696766465709556     
 Born           1   1.8188311727934395E-002
 Born           2   2.1521136460344614E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7385740096707218     
 Born           1   1.6687303467563509E-002
 Born           2   1.9003463764081355E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7385745356029441     
 Born           1   1.6687303467575982E-002
 Born           2   1.9003463775057794E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7385740087794277     
 Born           1   1.8188311727919463E-002
 Born           2   2.1521136446914818E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3696780123332815     
 Born           1   1.6687303467708064E-002
 Born           2   1.9003463760111819E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7385707515009008     
 Born           1   1.6687303467563804E-002
 Born           2   1.9003463733242596E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3696785384614873     
 Born           1   1.6687303467682862E-002
 Born           2   1.9003463746564578E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3696766466016088     
 Born           1   1.8188311727947243E-002
 Born           2   2.1521136426490506E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.026852459722541     
 Born           1   1.3017787090832006E-002
 Born           2   1.0836203002822386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5616907771150217     
 Born           1   1.8521443337311219E-002
 Born           2   2.2074072666331830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3258092135326009     
 Born           1   1.6995277016899252E-002
 Born           2   1.9492513336070960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3258097304609242     
 Born           1   1.6995277016800845E-002
 Born           2   1.9492513345859631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508446197291091     
 Born           1   1.6995277016901782E-002
 Born           2   1.9492513346156493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3258078723773905     
 Born           1   1.8521443337332053E-002
 Born           2   2.2074072645334774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508478197627161     
 Born           1   1.6995277016802843E-002
 Born           2   1.9492513326239790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508483366820972     
 Born           1   1.6995277016807628E-002
 Born           2   1.9492513338409560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508478188844435     
 Born           1   1.8521443337349158E-002
 Born           2   2.2074072640838059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3258092135617039     
 Born           1   1.6995277016908839E-002
 Born           2   1.9492513341454586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508446197698721     
 Born           1   1.6995277016826536E-002
 Born           2   1.9492513322016145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3258097306738637     
 Born           1   1.6995277016942912E-002
 Born           2   1.9492513317713106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3258078724075371     
 Born           1   1.8521443337344002E-002
 Born           2   2.2074072641163635E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4732001558001     
 Born           1   1.3017787090832006E-002
 Born           2   1.0836203002822386E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9321881231005600     
 Born           1   1.8521443337311219E-002
 Born           2   2.2074072666331830E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3258092135326009     
 Born           1   1.6995277016899252E-002
 Born           2   1.9492513336070960E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3258097304609242     
 Born           1   1.6995277016800845E-002
 Born           2   1.9492513345859631E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6508446197291091     
 Born           1   1.6995277016901782E-002
 Born           2   1.9492513346156493E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3258078723773905     
 Born           1   1.8521443337332053E-002
 Born           2   2.2074072645334774E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6508478197627161     
 Born           1   1.6995277016802843E-002
 Born           2   1.9492513326239790E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6508483366820972     
 Born           1   1.6995277016807628E-002
 Born           2   1.9492513338409560E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6508478188844435     
 Born           1   1.8521443337349158E-002
 Born           2   2.2074072640838059E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3258092135617039     
 Born           1   1.6995277016908839E-002
 Born           2   1.9492513341454586E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6508446197698721     
 Born           1   1.6995277016826536E-002
 Born           2   1.9492513322016145E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3258097306738637     
 Born           1   1.6995277016942912E-002
 Born           2   1.9492513317713106E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3258078724075371     
 Born           1   1.8521443337344002E-002
 Born           2   2.2074072641163635E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.108783695646942     
 Born           1   1.3318546030183858E-002
 Born           2   1.1169802273221311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7256995583232708     
 Born           1   1.8919905469398455E-002
 Born           2   2.2728068996461485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800313248303539     
 Born           1   1.7363533045897370E-002
 Born           2   2.0070934750839225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800318323610096     
 Born           1   1.7363533045785199E-002
 Born           2   2.0070934737723529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5593008018357697     
 Born           1   1.7363533045888925E-002
 Born           2   2.0070934734778948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800300093243706     
 Born           1   1.8919905469418210E-002
 Born           2   2.2728068997842799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5593039411632255     
 Born           1   1.7363533045788197E-002
 Born           2   2.0070934747248320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5593044486851015     
 Born           1   1.7363533045810967E-002
 Born           2   2.0070934748061292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5593039402985580     
 Born           1   1.8919905469445622E-002
 Born           2   2.2728068982651666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800313248589448     
 Born           1   1.7363533045907601E-002
 Born           2   2.0070934739483176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5593008018758177     
 Born           1   1.7363533045809662E-002
 Born           2   2.0070934729744736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800318325702560     
 Born           1   1.7363533045910030E-002
 Born           2   2.0070934732486270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800300093539794     
 Born           1   1.8919905469448380E-002
 Born           2   2.2728068989621477E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.34252894945041     
 Born           1   1.3318546030183858E-002
 Born           2   1.1169802273221311E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0904480454023586     
 Born           1   1.8919905469398455E-002
 Born           2   2.2728068996461485E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2800313248303539     
 Born           1   1.7363533045897370E-002
 Born           2   2.0070934750839225E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2800318323610096     
 Born           1   1.7363533045785199E-002
 Born           2   2.0070934737723529E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5593008018357697     
 Born           1   1.7363533045888925E-002
 Born           2   2.0070934734778948E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2800300093243706     
 Born           1   1.8919905469418210E-002
 Born           2   2.2728068997842799E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5593039411632255     
 Born           1   1.7363533045788197E-002
 Born           2   2.0070934747248320E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5593044486851015     
 Born           1   1.7363533045810967E-002
 Born           2   2.0070934748061292E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5593039402985580     
 Born           1   1.8919905469445622E-002
 Born           2   2.2728068982651666E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2800313248589448     
 Born           1   1.7363533045907601E-002
 Born           2   2.0070934739483176E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5593008018758177     
 Born           1   1.7363533045809662E-002
 Born           2   2.0070934729744736E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2800318325702560     
 Born           1   1.7363533045910030E-002
 Born           2   2.0070934732486270E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2800300093539794     
 Born           1   1.8919905469448380E-002
 Born           2   2.2728068989621477E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.064268383176415     
 Born           1   1.3674599074535212E-002
 Born           2   1.1561684485695881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9154697407501873     
 Born           1   1.9392699324521229E-002
 Born           2   2.3496473875479428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327337481773548     
 Born           1   1.7800367423936900E-002
 Born           2   2.0750532586234706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327342459929289     
 Born           1   1.7800367423823550E-002
 Born           2   2.0750532601946981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4647180177965353     
 Born           1   1.7800367423958210E-002
 Born           2   2.0750532577421183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327324591691804     
 Born           1   1.9392699324524143E-002
 Born           2   2.3496473873420484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4647210944028792     
 Born           1   1.7800367423872841E-002
 Born           2   2.0750532579497846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4647215922098162     
 Born           1   1.7800367423859497E-002
 Born           2   2.0750532569980727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4647210935522610     
 Born           1   1.9392699324554265E-002
 Born           2   2.3496473872429269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327337482054208     
 Born           1   1.7800367423955334E-002
 Born           2   2.0750532586328764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4647180178358576     
 Born           1   1.7800367423877989E-002
 Born           2   2.0750532570214958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327342461983477     
 Born           1   1.7800367423997543E-002
 Born           2   2.0750532568923491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327324591982496     
 Born           1   1.9392699324569218E-002
 Born           2   2.3496473863620255E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.40038289829249     
 Born           1   1.3674599074535212E-002
 Born           2   1.1561684485695881E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2732303262067672     
 Born           1   1.9392699324521229E-002
 Born           2   2.3496473875479428E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2327337481773548     
 Born           1   1.7800367423936900E-002
 Born           2   2.0750532586234706E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2327342459929289     
 Born           1   1.7800367423823550E-002
 Born           2   2.0750532601946981E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4647180177965353     
 Born           1   1.7800367423958210E-002
 Born           2   2.0750532577421183E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2327324591691804     
 Born           1   1.9392699324524143E-002
 Born           2   2.3496473873420484E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4647210944028792     
 Born           1   1.7800367423872841E-002
 Born           2   2.0750532579497846E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4647215922098162     
 Born           1   1.7800367423859497E-002
 Born           2   2.0750532569980727E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4647210935522610     
 Born           1   1.9392699324554265E-002
 Born           2   2.3496473872429269E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2327337482054208     
 Born           1   1.7800367423955334E-002
 Born           2   2.0750532586328764E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4647180178358576     
 Born           1   1.7800367423877989E-002
 Born           2   2.0750532570214958E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2327342461983477     
 Born           1   1.7800367423997543E-002
 Born           2   2.0750532568923491E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2327324591982496     
 Born           1   1.9392699324569218E-002
 Born           2   2.3496473863620255E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.037948239059606     
 Born           1   1.4092750535954825E-002
 Born           2   1.2019042421756945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1299824089508217     
 Born           1   1.9949050116448395E-002
 Born           2   2.4393404507491330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259588142274254     
 Born           1   1.8314288559045881E-002
 Born           2   2.1543793138031116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1840242885037275     
 Born           1   1.8314288558955501E-002
 Born           2   2.1543793117060281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584836265526331     
 Born           1   1.8314288559078254E-002
 Born           2   2.1543793124800025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2325248725347073     
 Born           1   1.9949050116452077E-002
 Born           2   2.4393404482910350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3673139253094764     
 Born           1   1.8314288558963287E-002
 Born           2   2.1543793142718756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584836265719776     
 Born           1   1.8314288558958731E-002
 Born           2   2.1543793141343608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3673139244734251     
 Born           1   1.9949050116457080E-002
 Born           2   2.4393404500609405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259588142605868     
 Born           1   1.8314288559077824E-002
 Born           2   2.1543793153897433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584836265994792     
 Born           1   1.8314288558980495E-002
 Born           2   2.1543793142864507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1840242887051962     
 Born           1   1.8314288559109229E-002
 Born           2   2.1543793136716013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2325248725673927     
 Born           1   1.9949050116469792E-002
 Born           2   2.4393404496957293E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.90147957248894     
 Born           1   1.4092750535954825E-002
 Born           2   1.2019042421756945E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4790346781435053     
 Born           1   1.9949050116448395E-002
 Born           2   2.4393404507491330E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2259588142274254     
 Born           1   1.8314288559045881E-002
 Born           2   2.1543793138031116E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1840242885037275     
 Born           1   1.8314288558955501E-002
 Born           2   2.1543793117060281E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4584836265526331     
 Born           1   1.8314288559078254E-002
 Born           2   2.1543793124800025E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2325248725347073     
 Born           1   1.9949050116452077E-002
 Born           2   2.4393404482910350E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3673139253094764     
 Born           1   1.8314288558963287E-002
 Born           2   2.1543793142718756E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4584836265719776     
 Born           1   1.8314288558958731E-002
 Born           2   2.1543793141343608E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3673139244734251     
 Born           1   1.9949050116457080E-002
 Born           2   2.4393404500609405E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2259588142605868     
 Born           1   1.8314288559077824E-002
 Born           2   2.1543793153897433E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4584836265994792     
 Born           1   1.8314288558980495E-002
 Born           2   2.1543793142864507E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1840242887051962     
 Born           1   1.8314288559109229E-002
 Born           2   2.1543793136716013E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2325248725673927     
 Born           1   1.9949050116469792E-002
 Born           2   2.4393404496957293E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.205291955267256     
 Born           1   1.4579300370717158E-002
 Born           2   1.2548866323863572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3638665707168975     
 Born           1   2.0597500658733902E-002
 Born           2   2.5432617324688614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2470930612710323     
 Born           1   1.8913184918085770E-002
 Born           2   2.2462886700569397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827437028911238     
 Born           1   1.8913184917973256E-002
 Born           2   2.2462886701091203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5009333110683842     
 Born           1   1.8913184918140806E-002
 Born           2   2.2462886701211461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2538403211374192     
 Born           1   2.0597500658735193E-002
 Born           2   2.5432617332045949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2664322484773836     
 Born           1   1.8913184918025357E-002
 Born           2   2.2462886690491711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5009333110880405     
 Born           1   1.8913184917981093E-002
 Born           2   2.2462886688725870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2664322476565575     
 Born           1   2.0597500658741143E-002
 Born           2   2.5432617337575441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2470930613047657     
 Born           1   1.8913184918101778E-002
 Born           2   2.2462886726837024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5009333111160963     
 Born           1   1.8913184918032660E-002
 Born           2   2.2462886704042296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827437031092631     
 Born           1   1.8913184918153136E-002
 Born           2   2.2462886715347564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2538403211706735     
 Born           1   2.0597500658745410E-002
 Born           2   2.5432617338891679E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.01918185339719     
 Born           1   1.4579300370717158E-002
 Born           2   1.2548866323863572E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7017987091796964     
 Born           1   2.0597500658733902E-002
 Born           2   2.5432617324688614E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2470930612710323     
 Born           1   1.8913184918085770E-002
 Born           2   2.2462886700569397E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1827437028911238     
 Born           1   1.8913184917973256E-002
 Born           2   2.2462886701091203E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5009333110683842     
 Born           1   1.8913184918140806E-002
 Born           2   2.2462886701211461E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2538403211374192     
 Born           1   2.0597500658735193E-002
 Born           2   2.5432617332045949E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2664322484773836     
 Born           1   1.8913184918025357E-002
 Born           2   2.2462886690491711E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5009333110880405     
 Born           1   1.8913184917981093E-002
 Born           2   2.2462886688725870E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2664322476565575     
 Born           1   2.0597500658741143E-002
 Born           2   2.5432617337575441E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2470930613047657     
 Born           1   1.8913184918101778E-002
 Born           2   2.2462886726837024E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5009333111160963     
 Born           1   1.8913184918032660E-002
 Born           2   2.2462886704042296E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1827437031092631     
 Born           1   1.8913184918153136E-002
 Born           2   2.2462886715347564E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2538403211706735     
 Born           1   2.0597500658745410E-002
 Born           2   2.5432617338891679E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.721488252916917     
 Born           1   1.5138816878726211E-002
 Born           2   1.3156831864593726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6043637701693960     
 Born           1   2.1344292760850724E-002
 Born           2   2.6625393465366490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2730435026717561     
 Born           1   1.9602837080437571E-002
 Born           2   2.3517799352544367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2088827066451779     
 Born           1   1.9602837080320019E-002
 Born           2   2.3517799357741070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5530428162278644     
 Born           1   1.9602837080475825E-002
 Born           2   2.3517799347076559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2799993990576066     
 Born           1   2.1344292760858610E-002
 Born           2   2.6625393458304420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1602680669067071     
 Born           1   1.9602837080364061E-002
 Born           2   2.3517799356159832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5530428162478698     
 Born           1   1.9602837080328148E-002
 Born           2   2.3517799343708915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1602680661022307     
 Born           1   2.1344292760875523E-002
 Born           2   2.6625393458635915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2730435027061535     
 Born           1   1.9602837080469043E-002
 Born           2   2.3517799357744647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5530428162765784     
 Born           1   1.9602837080354055E-002
 Born           2   2.3517799367923215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2088827068678940     
 Born           1   1.9602837080508244E-002
 Born           2   2.3517799370941438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2799993990915191     
 Born           1   2.1344292760891431E-002
 Born           2   2.6625393447121620E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.79575618891192     
 Born           1   1.5138816878726211E-002
 Born           2   1.3156831864593726E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9278560318274662     
 Born           1   2.1344292760850724E-002
 Born           2   2.6625393465366490E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2730435026717561     
 Born           1   1.9602837080437571E-002
 Born           2   2.3517799352544367E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2088827066451779     
 Born           1   1.9602837080320019E-002
 Born           2   2.3517799357741070E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5530428162278644     
 Born           1   1.9602837080475825E-002
 Born           2   2.3517799347076559E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2799993990576066     
 Born           1   2.1344292760858610E-002
 Born           2   2.6625393458304420E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1602680669067071     
 Born           1   1.9602837080364061E-002
 Born           2   2.3517799356159832E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5530428162478698     
 Born           1   1.9602837080328148E-002
 Born           2   2.3517799343708915E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1602680661022307     
 Born           1   2.1344292760875523E-002
 Born           2   2.6625393458635915E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2730435027061535     
 Born           1   1.9602837080469043E-002
 Born           2   2.3517799357744647E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5530428162765784     
 Born           1   1.9602837080354055E-002
 Born           2   2.3517799367923215E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2088827068678940     
 Born           1   1.9602837080508244E-002
 Born           2   2.3517799370941438E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2799993990915191     
 Born           1   2.1344292760891431E-002
 Born           2   2.6625393447121620E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.622893366256235     
 Born           1   1.5772082591736007E-002
 Born           2   1.3845381704339520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8283319831878568     
 Born           1   2.2190672783249283E-002
 Born           2   2.7976898450066976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3034001045458425     
 Born           1   2.0384439117908194E-002
 Born           2   2.4713116828700379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2393614757701683     
 Born           1   2.0384439117817527E-002
 Born           2   2.4713116816250787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139917285971501     
 Born           1   2.0384439118006227E-002
 Born           2   2.4713116811327381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105917275750447     
 Born           1   2.2190672783275852E-002
 Born           2   2.7976898467419771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1981239705999815     
 Born           1   2.0384439117898615E-002
 Born           2   2.4713116805668154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139917286175640     
 Born           1   2.0384439117835187E-002
 Born           2   2.4713116803035839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1981239231081977     
 Born           1   2.2190672783281160E-002
 Born           2   2.7976898477953849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3034001045809767     
 Born           1   2.0384439117975207E-002
 Born           2   2.4713116811539806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139917286469769     
 Born           1   2.0384439117891496E-002
 Born           2   2.4713116811279506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2393614759979430     
 Born           1   2.0384439118032539E-002
 Born           2   2.4713116827807775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105917276096819     
 Born           1   2.2190672783313138E-002
 Born           2   2.7976898456860248E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.07417109445623     
 Born           1   1.5772082591736007E-002
 Born           2   1.3845381704339520E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1330529460829890     
 Born           1   2.2190672783249283E-002
 Born           2   2.7976898450066976E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3034001045458425     
 Born           1   2.0384439117908194E-002
 Born           2   2.4713116828700379E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2393614757701683     
 Born           1   2.0384439117817527E-002
 Born           2   2.4713116816250787E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6139917285971501     
 Born           1   2.0384439118006227E-002
 Born           2   2.4713116811327381E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3105917275750447     
 Born           1   2.2190672783275852E-002
 Born           2   2.7976898467419771E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1981239705999815     
 Born           1   2.0384439117898615E-002
 Born           2   2.4713116805668154E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6139917286175640     
 Born           1   2.0384439117835187E-002
 Born           2   2.4713116803035839E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1981239231081977     
 Born           1   2.2190672783281160E-002
 Born           2   2.7976898477953849E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3034001045809767     
 Born           1   2.0384439117975207E-002
 Born           2   2.4713116811539806E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6139917286469769     
 Born           1   2.0384439117891496E-002
 Born           2   2.4713116811279506E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2393614759979430     
 Born           1   2.0384439118032539E-002
 Born           2   2.4713116827807775E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3105917276096819     
 Born           1   2.2190672783313138E-002
 Born           2   2.7976898456860248E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.849890996295336     
 Born           1   1.6472930936758841E-002
 Born           2   1.4610691754093798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3057653720644513     
 Born           1   2.3128755558699546E-002
 Born           2   2.9480428328199531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3369084196829917     
 Born           1   2.1250791477566401E-002
 Born           2   2.6042939795266035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2729588437554233     
 Born           1   2.1250791477410564E-002
 Born           2   2.6042939798870272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6812678141618669     
 Born           1   2.1250791477620469E-002
 Born           2   2.6042939805239777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3443595208708792     
 Born           1   2.3128755558701492E-002
 Born           2   2.9480428347552861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2636492219248137     
 Born           1   2.1250791477510536E-002
 Born           2   2.6042939803601862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6812678141826787     
 Born           1   2.1250791477460968E-002
 Born           2   2.6042939788221614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2636491737156748     
 Born           1   2.3128755558721712E-002
 Born           2   2.9480428349455721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3369084197189034     
 Born           1   2.1250791477621524E-002
 Born           2   2.6042939782679105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6812678142128696     
 Born           1   2.1250791477507629E-002
 Born           2   2.6042939815795173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2729588439884814     
 Born           1   2.1250791477677042E-002
 Born           2   2.6042939803209171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3443595209062864     
 Born           1   2.3128755558732259E-002
 Born           2   2.9480428351218057E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.41135140590063     
 Born           1   1.6472930936758841E-002
 Born           2   1.4610691754093798E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3057653720644513     
 Born           1   2.3128755558699546E-002
 Born           2   2.9480428328199531E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3369084196829917     
 Born           1   2.1250791477566401E-002
 Born           2   2.6042939795266035E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2729588437554233     
 Born           1   2.1250791477410564E-002
 Born           2   2.6042939798870272E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6812678141618669     
 Born           1   2.1250791477620469E-002
 Born           2   2.6042939805239777E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3443595208708792     
 Born           1   2.3128755558701492E-002
 Born           2   2.9480428347552861E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2636492219248137     
 Born           1   2.1250791477510536E-002
 Born           2   2.6042939803601862E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6812678141826787     
 Born           1   2.1250791477460968E-002
 Born           2   2.6042939788221614E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2636491737156748     
 Born           1   2.3128755558721712E-002
 Born           2   2.9480428349455721E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3369084197189034     
 Born           1   2.1250791477621524E-002
 Born           2   2.6042939782679105E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6812678142128696     
 Born           1   2.1250791477507629E-002
 Born           2   2.6042939815795173E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2729588439884814     
 Born           1   2.1250791477677042E-002
 Born           2   2.6042939803209171E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3443595209062864     
 Born           1   2.3128755558732259E-002
 Born           2   2.9480428351218057E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.124718805530094     
 Born           1   1.7223923845762126E-002
 Born           2   1.5438394186507881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9231638215310216     
 Born           1   2.4135872853610622E-002
 Born           2   3.1109280347646644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710830444149833     
 Born           1   2.2181095161368580E-002
 Born           2   2.7483699337286835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3072521975586699     
 Born           1   2.2181095161243301E-002
 Born           2   2.7483699311415244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498922353962891     
 Born           1   2.2181095161454976E-002
 Born           2   2.7483699328590873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3788093461702680     
 Born           1   2.4135872853615639E-002
 Born           2   3.1109280359087708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3307224804453952     
 Born           1   2.2181095161333233E-002
 Born           2   2.7483699316065970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498922354174873     
 Born           1   2.2181095161239419E-002
 Born           2   2.7483699317953329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3307224314909991     
 Born           1   2.4135872853634780E-002
 Born           2   3.1109280362905780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710830444516469     
 Born           1   2.2181095161418345E-002
 Born           2   2.7483699329658894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498922354484359     
 Born           1   2.2181095161332046E-002
 Born           2   2.7483699317663237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3072521977967453     
 Born           1   2.2181095161522554E-002
 Born           2   2.7483699311075072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3788093462064253     
 Born           1   2.4135872853650899E-002
 Born           2   3.1109280360832995E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.98873557807406     
 Born           1   1.7223923845762126E-002
 Born           2   1.5438394186507881E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9231638215310216     
 Born           1   2.4135872853610622E-002
 Born           2   3.1109280347646644E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3710830444149833     
 Born           1   2.2181095161368580E-002
 Born           2   2.7483699337286835E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3072521975586699     
 Born           1   2.2181095161243301E-002
 Born           2   2.7483699311415244E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7498922353962891     
 Born           1   2.2181095161454976E-002
 Born           2   2.7483699328590873E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3788093461702680     
 Born           1   2.4135872853615639E-002
 Born           2   3.1109280359087708E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3307224804453952     
 Born           1   2.2181095161333233E-002
 Born           2   2.7483699316065970E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7498922354174873     
 Born           1   2.2181095161239419E-002
 Born           2   2.7483699317953329E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3307224314909991     
 Born           1   2.4135872853634780E-002
 Born           2   3.1109280362905780E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3710830444516469     
 Born           1   2.2181095161418345E-002
 Born           2   2.7483699329658894E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7498922354484359     
 Born           1   2.2181095161332046E-002
 Born           2   2.7483699317663237E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3072521977967453     
 Born           1   2.2181095161522554E-002
 Born           2   2.7483699311075072E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3788093462064253     
 Born           1   2.4135872853650899E-002
 Born           2   3.1109280360832995E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.021772512092191     
 Born           1   1.7991577357581837E-002
 Born           2   1.6298603511673845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5891431574772046     
 Born           1   2.5168283525498904E-002
 Born           2   3.2807215317927821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4018598923764203     
 Born           1   2.3135150991173699E-002
 Born           2   2.8985724165815192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3382757165788983     
 Born           1   2.3135150991004088E-002
 Born           2   2.8985724167837812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8117223004768475     
 Born           1   2.3135150991259353E-002
 Born           2   2.8985724162018289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4098625990478921     
 Born           1   2.5168283525537554E-002
 Born           2   3.2807215314594970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3918803907993924     
 Born           1   2.3135150991114586E-002
 Born           2   2.8985724172836488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8117223004983343     
 Born           1   2.3135150991025952E-002
 Born           2   2.8985724167237746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3918803411473633     
 Born           1   2.5168283525554204E-002
 Born           2   3.2807215318797907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4018598924137122     
 Born           1   2.3135150991210468E-002
 Born           2   2.8985724162749580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8117223005299641     
 Born           1   2.3135150991142717E-002
 Born           2   2.8985724154251637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3382757168209629     
 Born           1   2.3135150991299175E-002
 Born           2   2.8985724161934825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4098625990846574     
 Born           1   2.5168283525571544E-002
 Born           2   3.2807215336838943E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.56881637462470     
 Born           1   1.7991577357581837E-002
 Born           2   1.6298603511673845E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5891431574772046     
 Born           1   2.5168283525498904E-002
 Born           2   3.2807215317927821E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4018598923764203     
 Born           1   2.3135150991173699E-002
 Born           2   2.8985724165815192E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3382757165788983     
 Born           1   2.3135150991004088E-002
 Born           2   2.8985724167837812E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8117223004768475     
 Born           1   2.3135150991259353E-002
 Born           2   2.8985724162018289E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4098625990478921     
 Born           1   2.5168283525537554E-002
 Born           2   3.2807215314594970E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3918803907993924     
 Born           1   2.3135150991114586E-002
 Born           2   2.8985724172836488E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8117223004983343     
 Born           1   2.3135150991025952E-002
 Born           2   2.8985724167237746E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3918803411473633     
 Born           1   2.5168283525554204E-002
 Born           2   3.2807215318797907E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4018598924137122     
 Born           1   2.3135150991210468E-002
 Born           2   2.8985724162749580E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8117223005299641     
 Born           1   2.3135150991142717E-002
 Born           2   2.8985724154251637E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3382757168209629     
 Born           1   2.3135150991299175E-002
 Born           2   2.8985724161934825E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4098625990846574     
 Born           1   2.5168283525571544E-002
 Born           2   3.2807215336838943E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.054804029110336     
 Born           1   1.8723377600041613E-002
 Born           2   1.7142258554017564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2619747131131280     
 Born           1   2.6157061733803392E-002
 Born           2   3.4481164720703173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4235448256736913     
 Born           1   2.4049552604480291E-002
 Born           2   3.0466786161210868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3604664792592343     
 Born           1   2.4049552604340850E-002
 Born           2   3.0466786143437423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8553477408748558     
 Born           1   2.4049552604579708E-002
 Born           2   3.0466786139073960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4318031495824419     
 Born           1   2.6157061733811496E-002
 Born           2   3.4481164726807103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4366248495765834     
 Born           1   2.4049552604420137E-002
 Born           2   3.0466786156173749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8553477408964492     
 Born           1   2.4049552604336069E-002
 Born           2   3.0466786155875654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4366247993825949     
 Born           1   2.6157061733844463E-002
 Born           2   3.4481164728341940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4235448257113377     
 Born           1   2.4049552604531871E-002
 Born           2   3.0466786163326187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8553477409285541     
 Born           1   2.4049552604457278E-002
 Born           2   3.0466786146467964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3604664795032773     
 Born           1   2.4049552604639226E-002
 Born           2   3.0466786157240326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4318031496195536     
 Born           1   2.6157061733858858E-002
 Born           2   3.4481164728209166E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.58548058276619     
 Born           1   1.8723377600041613E-002
 Born           2   1.7142258554017564E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2619747131131280     
 Born           1   2.6157061733803392E-002
 Born           2   3.4481164720703173E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4235448256736913     
 Born           1   2.4049552604480291E-002
 Born           2   3.0466786161210868E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3604664792592343     
 Born           1   2.4049552604340850E-002
 Born           2   3.0466786143437423E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8553477408748558     
 Born           1   2.4049552604579708E-002
 Born           2   3.0466786139073960E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4318031495824419     
 Born           1   2.6157061733811496E-002
 Born           2   3.4481164726807103E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4366248495765834     
 Born           1   2.4049552604420137E-002
 Born           2   3.0466786156173749E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8553477408964492     
 Born           1   2.4049552604336069E-002
 Born           2   3.0466786155875654E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4366247993825949     
 Born           1   2.6157061733844463E-002
 Born           2   3.4481164728341940E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4235448257113377     
 Born           1   2.4049552604531871E-002
 Born           2   3.0466786163326187E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8553477409285541     
 Born           1   2.4049552604457278E-002
 Born           2   3.0466786146467964E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3604664795032773     
 Born           1   2.4049552604639226E-002
 Born           2   3.0466786157240326E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4318031496195536     
 Born           1   2.6157061733858858E-002
 Born           2   3.4481164728209166E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.476006469173100     
 Born           1   1.9350701528583633E-002
 Born           2   1.7902740810746696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8774363335309161     
 Born           1   2.7011404839331440E-002
 Born           2   3.6003488222573163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4294560292833096     
 Born           1   2.4840698280813540E-002
 Born           2   3.1814079287081448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672869585128682     
 Born           1   2.4840698280651160E-002
 Born           2   3.1814079268728033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8673769054672036     
 Born           1   2.4840698280893726E-002
 Born           2   3.1814079266718878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4379211616930245     
 Born           1   2.7011404839324588E-002
 Born           2   3.6003488231825649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4525801703979759     
 Born           1   2.4840698280739648E-002
 Born           2   3.1814079280130038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8673769054886300     
 Born           1   2.4840698280664947E-002
 Born           2   3.1814079278409681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4525801199481796     
 Born           1   2.7011404839374649E-002
 Born           2   3.6003488209863996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4294560293209075     
 Born           1   2.4840698280865096E-002
 Born           2   3.1814079283601430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8673769055208957     
 Born           1   2.4840698280743694E-002
 Born           2   3.1814079274079032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672869587558325     
 Born           1   2.4840698280939721E-002
 Born           2   3.1814079272744372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4379211617300700     
 Born           1   2.7011404839374080E-002
 Born           2   3.6003488225022965E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.46765031066150     
 Born           1   1.9350701528583633E-002
 Born           2   1.7902740810746696E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8774363335309161     
 Born           1   2.7011404839331440E-002
 Born           2   3.6003488222573163E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4294560292833096     
 Born           1   2.4840698280813540E-002
 Born           2   3.1814079287081448E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3672869585128682     
 Born           1   2.4840698280651160E-002
 Born           2   3.1814079268728033E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8673769054672036     
 Born           1   2.4840698280893726E-002
 Born           2   3.1814079266718878E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4379211616930245     
 Born           1   2.7011404839324588E-002
 Born           2   3.6003488231825649E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4525801703979759     
 Born           1   2.4840698280739648E-002
 Born           2   3.1814079280130038E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8673769054886300     
 Born           1   2.4840698280664947E-002
 Born           2   3.1814079278409681E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4525801199481796     
 Born           1   2.7011404839374649E-002
 Born           2   3.6003488209863996E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4294560293209075     
 Born           1   2.4840698280865096E-002
 Born           2   3.1814079283601430E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8673769055208957     
 Born           1   2.4840698280743694E-002
 Born           2   3.1814079274079032E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3672869587558325     
 Born           1   2.4840698280939721E-002
 Born           2   3.1814079272744372E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4379211617300700     
 Born           1   2.7011404839374080E-002
 Born           2   3.6003488225022965E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.283645432008747     
 Born           1   1.9801823635713405E-002
 Born           2   1.8507182086257152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3591766646199197     
 Born           1   2.7634919898924904E-002
 Born           2   3.7232249568911929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4135638778887385     
 Born           1   2.5419748954573020E-002
 Born           2   3.2902120993925455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3528225759635970     
 Born           1   2.5419748954407916E-002
 Born           2   3.2902120992822496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8357219614399343     
 Born           1   2.5419748954634454E-002
 Born           2   3.2902120970469879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4221584268433771     
 Born           1   2.7634919898939805E-002
 Born           2   3.7232249572281520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4284933839509764     
 Born           1   2.5419748954448491E-002
 Born           2   3.2902120971946013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8357219614608651     
 Born           1   2.5419748954413908E-002
 Born           2   3.2902120985872326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4284933336560357     
 Born           1   2.7634919898965927E-002
 Born           2   3.7232249576518156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4135638779257529     
 Born           1   2.5419748954626002E-002
 Born           2   3.2902120987593368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8357219614928573     
 Born           1   2.5419748954473333E-002
 Born           2   3.2902120982664782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3528225762016581     
 Born           1   2.5419748954657820E-002
 Born           2   3.2902120983327907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4221584268798164     
 Born           1   2.7634919898980148E-002
 Born           2   3.7232249579385606E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.21966676764350     
 Born           1   1.9801823635713405E-002
 Born           2   1.8507182086257152E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3591766646199197     
 Born           1   2.7634919898924904E-002
 Born           2   3.7232249568911929E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4135638778887385     
 Born           1   2.5419748954573020E-002
 Born           2   3.2902120993925455E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3528225759635970     
 Born           1   2.5419748954407916E-002
 Born           2   3.2902120992822496E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8357219614399343     
 Born           1   2.5419748954634454E-002
 Born           2   3.2902120970469879E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4221584268433771     
 Born           1   2.7634919898939805E-002
 Born           2   3.7232249572281520E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4284933839509764     
 Born           1   2.5419748954448491E-002
 Born           2   3.2902120971946013E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8357219614608651     
 Born           1   2.5419748954413908E-002
 Born           2   3.2902120985872326E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4284933336560357     
 Born           1   2.7634919898965927E-002
 Born           2   3.7232249576518156E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4135638779257529     
 Born           1   2.5419748954626002E-002
 Born           2   3.2902120987593368E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8357219614928573     
 Born           1   2.5419748954473333E-002
 Born           2   3.2902120982664782E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3528225762016581     
 Born           1   2.5419748954657820E-002
 Born           2   3.2902120983327907E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4221584268798164     
 Born           1   2.7634919898980148E-002
 Born           2   3.7232249579385606E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.534153308248634     
 Born           1   2.0024263016002145E-002
 Born           2   1.8897570033343223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6428267134440890     
 Born           1   2.7954570415872567E-002
 Born           2   3.8050637372276312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3728439232848841     
 Born           1   2.5719261536958919E-002
 Born           2   3.3627582620281997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3140800553739833     
 Born           1   2.5719261536778084E-002
 Born           2   3.3627582621752284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7543139920579875     
 Born           1   2.5719261536940111E-002
 Born           2   3.3627582624918012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3814704742804986     
 Born           1   2.7954570415884672E-002
 Born           2   3.8050637381740361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3585724897513618     
 Born           1   2.5719261536755217E-002
 Born           2   3.3627582630390495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7543139920780932     
 Born           1   2.5719261536765868E-002
 Born           2   3.3627582629022341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3585724400961121     
 Born           1   2.7954570415895687E-002
 Born           2   3.8050637369301228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3728439233207737     
 Born           1   2.5719261536978632E-002
 Born           2   3.3627582633415914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7543139921093536     
 Born           1   2.5719261536772280E-002
 Born           2   3.3627582626420892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3140800556033034     
 Born           1   2.5719261536977348E-002
 Born           2   3.3627582624088130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3814704743157971     
 Born           1   2.7954570415909555E-002
 Born           2   3.8050637388160762E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.07125300668440     
 Born           1   2.0024263016002145E-002
 Born           2   1.8897570033343223E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6428267134440890     
 Born           1   2.7954570415872567E-002
 Born           2   3.8050637372276312E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3728439232848841     
 Born           1   2.5719261536958919E-002
 Born           2   3.3627582620281997E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3140800553739833     
 Born           1   2.5719261536778084E-002
 Born           2   3.3627582621752284E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7543139920579875     
 Born           1   2.5719261536940111E-002
 Born           2   3.3627582624918012E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3814704742804986     
 Born           1   2.7954570415884672E-002
 Born           2   3.8050637381740361E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3585724897513618     
 Born           1   2.5719261536755217E-002
 Born           2   3.3627582630390495E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7543139920780932     
 Born           1   2.5719261536765868E-002
 Born           2   3.3627582629022341E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3585724400961121     
 Born           1   2.7954570415895687E-002
 Born           2   3.8050637369301228E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3728439233207737     
 Born           1   2.5719261536978632E-002
 Born           2   3.3627582633415914E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7543139921093536     
 Born           1   2.5719261536772280E-002
 Born           2   3.3627582626420892E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3140800556033034     
 Born           1   2.5719261536977348E-002
 Born           2   3.3627582624088130E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3814704743157971     
 Born           1   2.7954570415909555E-002
 Born           2   3.8050637388160762E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.659602286774373     
 Born           1   2.0006567391708186E-002
 Born           2   1.9052864035176760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7036259564841991     
 Born           1   2.7950255205957758E-002
 Born           2   3.8410262570440779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3091790601880660     
 Born           1   2.5720446332647952E-002
 Born           2   3.3947567619959389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2528522386108132     
 Born           1   2.5720446332459176E-002
 Born           2   3.3947567617330029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6269161405138446     
 Born           1   2.5720446332575520E-002
 Born           2   3.3947567606000699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3177375493575156     
 Born           1   2.7950255205981926E-002
 Born           2   3.8410262559574641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2460308287617829     
 Born           1   2.5720446332391237E-002
 Born           2   3.3947567604816615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6269161405328658     
 Born           1   2.5720446332460904E-002
 Born           2   3.3947567626495881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2460307802144195     
 Born           1   2.7950255205984605E-002
 Born           2   3.8410262554035770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3091790602223949     
 Born           1   2.5720446332693107E-002
 Born           2   3.3947567620154525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6269161405630186     
 Born           1   2.5720446332398887E-002
 Born           2   3.3947567611595454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2528522388284267     
 Born           1   2.5720446332601954E-002
 Born           2   3.3947567618013239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3177375493912411     
 Born           1   2.7950255205991609E-002
 Born           2   3.8410262554264205E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.78882370325334     
 Born           1   2.0006567391708186E-002
 Born           2   1.9052864035176760E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7036259564841991     
 Born           1   2.7950255205957758E-002
 Born           2   3.8410262570440779E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3091790601880660     
 Born           1   2.5720446332647952E-002
 Born           2   3.3947567619959389E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2528522386108132     
 Born           1   2.5720446332459176E-002
 Born           2   3.3947567617330029E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6269161405138446     
 Born           1   2.5720446332575520E-002
 Born           2   3.3947567606000699E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3177375493575156     
 Born           1   2.7950255205981926E-002
 Born           2   3.8410262559574641E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2460308287617829     
 Born           1   2.5720446332391237E-002
 Born           2   3.3947567604816615E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6269161405328658     
 Born           1   2.5720446332460904E-002
 Born           2   3.3947567626495881E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2460307802144195     
 Born           1   2.7950255205984605E-002
 Born           2   3.8410262554035770E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3091790602223949     
 Born           1   2.5720446332693107E-002
 Born           2   3.3947567620154525E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6269161405630186     
 Born           1   2.5720446332398887E-002
 Born           2   3.3947567611595454E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2528522388284267     
 Born           1   2.5720446332601954E-002
 Born           2   3.3947567618013239E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3177375493912411     
 Born           1   2.7950255205991609E-002
 Born           2   3.8410262554264205E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.702408063160796     
 Born           1   1.9785359230840346E-002
 Born           2   1.8998237972862434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6400370649193405     
 Born           1   2.7666395449688196E-002
 Born           2   3.8352079444390595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2294423924223095     
 Born           1   2.5463900424194639E-002
 Born           2   3.3898134232927684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1758107124761401     
 Born           1   2.5463900424003014E-002
 Born           2   3.3898134232343448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672921417599536     
 Born           1   2.5463900424065138E-002
 Born           2   3.3898134219483563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2378502797881046     
 Born           1   2.7666395449712573E-002
 Born           2   3.8352079433644478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1033041120347740     
 Born           1   2.5463900423870672E-002
 Born           2   3.3898134228834841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672921417777864     
 Born           1   2.5463900424017985E-002
 Born           2   3.3898134228892900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1033040649461165     
 Born           1   2.7666395449696936E-002
 Born           2   3.8352079450572994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2294423924548403     
 Born           1   2.5463900424227994E-002
 Born           2   3.3898134220507382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672921418065821     
 Born           1   2.5463900423876678E-002
 Born           2   3.3898134230526630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1758107126806303     
 Born           1   2.5463900424081143E-002
 Born           2   3.3898134218637770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2378502798200177     
 Born           1   2.7666395449692058E-002
 Born           2   3.8352079450705077E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.32923296253171     
 Born           1   1.9785359230840346E-002
 Born           2   1.8998237972862434E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6400370649193405     
 Born           1   2.7666395449688196E-002
 Born           2   3.8352079444390595E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2294423924223095     
 Born           1   2.5463900424194639E-002
 Born           2   3.3898134232927684E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1758107124761401     
 Born           1   2.5463900424003014E-002
 Born           2   3.3898134232343448E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4672921417599536     
 Born           1   2.5463900424065138E-002
 Born           2   3.3898134219483563E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2378502797881046     
 Born           1   2.7666395449712573E-002
 Born           2   3.8352079433644478E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1033041120347740     
 Born           1   2.5463900423870672E-002
 Born           2   3.3898134228834841E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4672921417777864     
 Born           1   2.5463900424017985E-002
 Born           2   3.3898134228892900E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1033040649461165     
 Born           1   2.7666395449696936E-002
 Born           2   3.8352079450572994E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2294423924548403     
 Born           1   2.5463900424227994E-002
 Born           2   3.3898134220507382E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4672921418065821     
 Born           1   2.5463900423876678E-002
 Born           2   3.3898134230526630E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1758107126806303     
 Born           1   2.5463900424081143E-002
 Born           2   3.3898134218637770E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2378502798200177     
 Born           1   2.7666395449692058E-002
 Born           2   3.8352079450705077E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.268334682327058     
 Born           1   1.9432419468594336E-002
 Born           2   1.8795067788983318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4587593519255648     
 Born           1   2.7197032642612608E-002
 Born           2   3.7990570107086682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1435324314281821     
 Born           1   2.5035959538668644E-002
 Born           2   3.3580353526501002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0925968190002027     
 Born           1   2.5035959538489420E-002
 Born           2   3.3580353525172637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2952712938233590     
 Born           1   2.5035959538460079E-002
 Born           2   3.3580353525568507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1517394490474335     
 Born           1   2.7197032642626160E-002
 Born           2   3.7990570100044755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9484845637685697     
 Born           1   2.5035959538274092E-002
 Born           2   3.3580353523470189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2952712938400071     
 Born           1   2.5035959538487893E-002
 Born           2   3.3580353511804852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9484845183022301     
 Born           1   2.7197032642622024E-002
 Born           2   3.7990570094150707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1435324314589095     
 Born           1   2.5035959538691310E-002
 Born           2   3.3580353524733820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2952712938674322     
 Born           1   2.5035959538278904E-002
 Born           2   3.3580353526188298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0925968191917925     
 Born           1   2.5035959538480822E-002
 Born           2   3.3580353522065836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1517394490775432     
 Born           1   2.7197032642619579E-002
 Born           2   3.7990570100575804E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.98623194969741     
 Born           1   1.9432419468594336E-002
 Born           2   1.8795067788983318E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4587593519255648     
 Born           1   2.7197032642612608E-002
 Born           2   3.7990570107086682E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1435324314281821     
 Born           1   2.5035959538668644E-002
 Born           2   3.3580353526501002E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0925968190002027     
 Born           1   2.5035959538489420E-002
 Born           2   3.3580353525172637E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2952712938233590     
 Born           1   2.5035959538460079E-002
 Born           2   3.3580353525568507E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1517394490474335     
 Born           1   2.7197032642626160E-002
 Born           2   3.7990570100044755E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9484845637685697     
 Born           1   2.5035959538274092E-002
 Born           2   3.3580353523470189E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2952712938400071     
 Born           1   2.5035959538487893E-002
 Born           2   3.3580353511804852E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9484845183022301     
 Born           1   2.7197032642622024E-002
 Born           2   3.7990570094150707E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1435324314589095     
 Born           1   2.5035959538691310E-002
 Born           2   3.3580353524733820E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2952712938674322     
 Born           1   2.5035959538278904E-002
 Born           2   3.3580353526188298E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0925968191917925     
 Born           1   2.5035959538480822E-002
 Born           2   3.3580353522065836E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1517394490775432     
 Born           1   2.7197032642619579E-002
 Born           2   3.7990570100575804E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.234376227975893     
 Born           1   1.9031149090714145E-002
 Born           2   1.8519353277319087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2058169683810753     
 Born           1   2.6655077706240496E-002
 Born           2   3.7473364399513316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0616153021436840     
 Born           1   2.4540425695759285E-002
 Born           2   3.3124639809431553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0131311672547230     
 Born           1   2.4540425695569142E-002
 Born           2   3.3124639808252002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1312229325647190     
 Born           1   2.4540425695517395E-002
 Born           2   3.3124639801837862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0696082655491677     
 Born           1   2.6655077706243743E-002
 Born           2   3.7473364392635395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8002556514128991     
 Born           1   2.4540425695329490E-002
 Born           2   3.3124639806139191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1312229325803393     
 Born           1   2.4540425695565190E-002
 Born           2   3.3124639814625587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8002556075280918     
 Born           1   2.6655077706227829E-002
 Born           2   3.7473364402829097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0616153021727950     
 Born           1   2.4540425695783821E-002
 Born           2   3.3124639795852375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1312229326065086     
 Born           1   2.4540425695329025E-002
 Born           2   3.3124639802834820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0131311674349170     
 Born           1   2.4540425695526138E-002
 Born           2   3.3124639803037593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0696082655776666     
 Born           1   2.6655077706242453E-002
 Born           2   3.7473364386930384E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.55612743576887     
 Born           1   1.9031149090714145E-002
 Born           2   1.8519353277319087E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2058169683810753     
 Born           1   2.6655077706240496E-002
 Born           2   3.7473364399513316E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0616153021436840     
 Born           1   2.4540425695759285E-002
 Born           2   3.3124639809431553E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0131311672547230     
 Born           1   2.4540425695569142E-002
 Born           2   3.3124639808252002E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1312229325647190     
 Born           1   2.4540425695517395E-002
 Born           2   3.3124639801837862E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0696082655491677     
 Born           1   2.6655077706243743E-002
 Born           2   3.7473364392635395E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8002556514128991     
 Born           1   2.4540425695329490E-002
 Born           2   3.3124639806139191E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1312229325803393     
 Born           1   2.4540425695565190E-002
 Born           2   3.3124639814625587E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8002556075280918     
 Born           1   2.6655077706227829E-002
 Born           2   3.7473364402829097E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0616153021727950     
 Born           1   2.4540425695783821E-002
 Born           2   3.3124639795852375E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1312229326065086     
 Born           1   2.4540425695329025E-002
 Born           2   3.3124639802834820E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0131311674349170     
 Born           1   2.4540425695526138E-002
 Born           2   3.3124639803037593E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0696082655776666     
 Born           1   2.6655077706242453E-002
 Born           2   3.7473364386930384E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.421790818348903     
 Born           1   1.8656371657939274E-002
 Born           2   1.8241847458679577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9511432782801972     
 Born           1   2.6144210504705234E-002
 Born           2   3.6941502423405740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9920838529292535     
 Born           1   2.4072691690015028E-002
 Born           2   3.2655626237198571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9456163745543265     
 Born           1   2.4072691689820271E-002
 Born           2   3.2655626230510744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9919660059304158     
 Born           1   2.4072691689725298E-002
 Born           2   3.2655626239847425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9998828269749676     
 Born           1   2.6144210504702444E-002
 Born           2   3.6941502419901971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6741100334427346     
 Born           1   2.4072691689547499E-002
 Born           2   3.2655626233540445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9919660059452351     
 Born           1   2.4072691689824264E-002
 Born           2   3.2655626235885893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6741099909214947     
 Born           1   2.6144210504701275E-002
 Born           2   3.6941502422148655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9920838529570486     
 Born           1   2.4072691690020322E-002
 Born           2   3.2655626229893941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9919660059703350     
 Born           1   2.4072691689545178E-002
 Born           2   3.2655626237582310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9456163747254218     
 Born           1   2.4072691689731460E-002
 Born           2   3.2655626224055350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9998828270021560     
 Born           1   2.6144210504705823E-002
 Born           2   3.6941502417154339E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.93091327425407     
 Born           1   1.8656371657939274E-002
 Born           2   1.8241847458679577E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9511432782801972     
 Born           1   2.6144210504705234E-002
 Born           2   3.6941502423405740E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9920838529292535     
 Born           1   2.4072691690015028E-002
 Born           2   3.2655626237198571E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9456163745543265     
 Born           1   2.4072691689820271E-002
 Born           2   3.2655626230510744E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9919660059304158     
 Born           1   2.4072691689725298E-002
 Born           2   3.2655626239847425E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9998828269749676     
 Born           1   2.6144210504702444E-002
 Born           2   3.6941502419901971E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6741100334427346     
 Born           1   2.4072691689547499E-002
 Born           2   3.2655626233540445E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9919660059452351     
 Born           1   2.4072691689824264E-002
 Born           2   3.2655626235885893E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6741099909214947     
 Born           1   2.6144210504701275E-002
 Born           2   3.6941502422148655E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9920838529570486     
 Born           1   2.4072691690020322E-002
 Born           2   3.2655626229893941E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9919660059703350     
 Born           1   2.4072691689545178E-002
 Born           2   3.2655626237582310E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9456163747254218     
 Born           1   2.4072691689731460E-002
 Born           2   3.2655626224055350E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9998828270021560     
 Born           1   2.6144210504705823E-002
 Born           2   3.6941502417154339E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.405630065986085     
 Born           1   1.8364307473418651E-002
 Born           2   1.8017203593150504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7462744009702682     
 Born           1   2.5743767029829747E-002
 Born           2   3.6506062914583773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9408047630905949     
 Born           1   2.3705796715337041E-002
 Born           2   3.2271492234259114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8957946411458424     
 Born           1   2.3705796715131053E-002
 Born           2   3.2271492250982939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8892589183226676     
 Born           1   2.3705796715030498E-002
 Born           2   3.2271492237169553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9484548570120288     
 Born           1   2.5743767029822812E-002
 Born           2   3.6506062901393322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5809237305376089     
 Born           1   2.3705796714838238E-002
 Born           2   3.2271492241867875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8892589183369051     
 Born           1   2.3705796715152470E-002
 Born           2   3.2271492232088229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5809236890326894     
 Born           1   2.5743767029810880E-002
 Born           2   3.6506062916435929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9408047631174594     
 Born           1   2.3705796715334525E-002
 Born           2   3.2271492234912678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8892589183612643     
 Born           1   2.3705796714859232E-002
 Born           2   3.2271492224116213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8957946413105360     
 Born           1   2.3705796715032916E-002
 Born           2   3.2271492235286680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9484548570382874     
 Born           1   2.5743767029812747E-002
 Born           2   3.6506062911043893E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.13937934670128     
 Born           1   1.8364307473418651E-002
 Born           2   1.8017203593150504E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7462744009702682     
 Born           1   2.5743767029829747E-002
 Born           2   3.6506062914583773E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9408047630905949     
 Born           1   2.3705796715337041E-002
 Born           2   3.2271492234259114E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8957946411458424     
 Born           1   2.3705796715131053E-002
 Born           2   3.2271492250982939E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8892589183226676     
 Born           1   2.3705796715030498E-002
 Born           2   3.2271492237169553E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9484548570120288     
 Born           1   2.5743767029822812E-002
 Born           2   3.6506062901393322E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5809237305376089     
 Born           1   2.3705796714838238E-002
 Born           2   3.2271492241867875E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8892589183369051     
 Born           1   2.3705796715152470E-002
 Born           2   3.2271492232088229E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5809236890326894     
 Born           1   2.5743767029810880E-002
 Born           2   3.6506062916435929E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9408047631174594     
 Born           1   2.3705796715334525E-002
 Born           2   3.2271492234912678E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8892589183612643     
 Born           1   2.3705796714859232E-002
 Born           2   3.2271492224116213E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8957946413105360     
 Born           1   2.3705796715032916E-002
 Born           2   3.2271492235286680E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9484548570382874     
 Born           1   2.5743767029812747E-002
 Born           2   3.6506062911043893E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.488416599205379     
 Born           1   1.8191098434276489E-002
 Born           2   1.7881356686817368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6231576726627388     
 Born           1   2.5505476473667264E-002
 Born           2   3.6241156954174362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9112997691087419     
 Born           1   2.3487388075491802E-002
 Born           2   3.2037753983211876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8671181992985253     
 Born           1   2.3487388075315221E-002
 Born           2   3.2037753980974591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8301612909506857     
 Born           1   2.3487388075186910E-002
 Born           2   3.2037753980549156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9188622394077659     
 Born           1   2.5505476473661637E-002
 Born           2   3.6241156948567506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5272542134905183     
 Born           1   2.3487388074995272E-002
 Born           2   3.2037753979799336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8301612909645990     
 Born           1   2.3487388075304674E-002
 Born           2   3.2037753981709022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5272541725741071     
 Born           1   2.5505476473661661E-002
 Born           2   3.6241156949749198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9112997691350846     
 Born           1   2.3487388075498942E-002
 Born           2   3.2037753990007865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8301612909885354     
 Born           1   2.3487388074986973E-002
 Born           2   3.2037753980499195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8671181994596400     
 Born           1   2.3487388075189575E-002
 Born           2   3.2037753983918647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9188622394335084     
 Born           1   2.5505476473645126E-002
 Born           2   3.6241156949504589E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.61619250190893     
 Born           1   1.8191098434276489E-002
 Born           2   1.7881356686817368E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6231576726627388     
 Born           1   2.5505476473667264E-002
 Born           2   3.6241156954174362E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9112997691087419     
 Born           1   2.3487388075491802E-002
 Born           2   3.2037753983211876E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8671181992985253     
 Born           1   2.3487388075315221E-002
 Born           2   3.2037753980974591E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8301612909506857     
 Born           1   2.3487388075186910E-002
 Born           2   3.2037753980549156E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9188622394077659     
 Born           1   2.5505476473661637E-002
 Born           2   3.6241156948567506E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5272542134905183     
 Born           1   2.3487388074995272E-002
 Born           2   3.2037753979799336E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8301612909645990     
 Born           1   2.3487388075304674E-002
 Born           2   3.2037753981709022E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5272541725741071     
 Born           1   2.5505476473661661E-002
 Born           2   3.6241156949749198E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9112997691350846     
 Born           1   2.3487388075498942E-002
 Born           2   3.2037753990007865E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8301612909885354     
 Born           1   2.3487388074986973E-002
 Born           2   3.2037753980499195E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8671181994596400     
 Born           1   2.3487388075189575E-002
 Born           2   3.2037753983918647E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9188622394335084     
 Born           1   2.5505476473645126E-002
 Born           2   3.6241156949504589E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.291248818780623     
 Born           1   1.7483497961960935E-002
 Born           2   1.7311269701180684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1141178314159976     
 Born           1   2.4526822763648710E-002
 Born           2   3.5119731024971975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7959854679078333     
 Born           1   2.2589916795468293E-002
 Born           2   3.1048016036827361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7549818838348243     
 Born           1   2.2589916795291591E-002
 Born           2   3.1048016029967885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991781602435591     
 Born           1   2.2589916795128135E-002
 Born           2   3.1048016029309422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8031934709226616     
 Born           1   2.4526822763642778E-002
 Born           2   3.5119731034642970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3171814389114953     
 Born           1   2.2589916794946315E-002
 Born           2   3.1048016034097896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991781602562876     
 Born           1   2.2589916795297638E-002
 Born           2   3.1048016027137406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3171814003188036     
 Born           1   2.4526822763633840E-002
 Born           2   3.5119731022840569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7959854679321952     
 Born           1   2.2589916795473581E-002
 Born           2   3.1048016024964990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991781602785933     
 Born           1   2.2589916794941912E-002
 Born           2   3.1048016029901119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7549818839826268     
 Born           1   2.2589916795119611E-002
 Born           2   3.1048016032856010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8031934709464468     
 Born           1   2.4526822763611376E-002
 Born           2   3.5119731039635328E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.29119450156827     
 Born           1   1.7483497961960935E-002
 Born           2   1.7311269701180684E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1141178314159976     
 Born           1   2.4526822763648710E-002
 Born           2   3.5119731024971975E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7959854679078333     
 Born           1   2.2589916795468293E-002
 Born           2   3.1048016036827361E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7549818838348243     
 Born           1   2.2589916795291591E-002
 Born           2   3.1048016029967885E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5991781602435591     
 Born           1   2.2589916795128135E-002
 Born           2   3.1048016029309422E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8031934709226616     
 Born           1   2.4526822763642778E-002
 Born           2   3.5119731034642970E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3171814389114953     
 Born           1   2.2589916794946315E-002
 Born           2   3.1048016034097896E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5991781602562876     
 Born           1   2.2589916795297638E-002
 Born           2   3.1048016027137406E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3171814003188036     
 Born           1   2.4526822763633840E-002
 Born           2   3.5119731022840569E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7959854679321952     
 Born           1   2.2589916795473581E-002
 Born           2   3.1048016024964990E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5991781602785933     
 Born           1   2.2589916794941912E-002
 Born           2   3.1048016029901119E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7549818839826268     
 Born           1   2.2589916795119611E-002
 Born           2   3.1048016032856010E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8031934709464468     
 Born           1   2.4526822763611376E-002
 Born           2   3.5119731039635328E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.81463894748963     
 Born           1   1.4858199409204721E-002
 Born           2   1.5074504042353035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2604319780367677     
 Born           1   2.0846620108505246E-002
 Born           2   3.0631628298979242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4108645022701698     
 Born           1   1.9211170427400250E-002
 Born           2   2.7084932600454209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3799386029983294     
 Born           1   1.9211170427231541E-002
 Born           2   2.7084932601920362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8276401830844087     
 Born           1   1.9211170427011856E-002
 Born           2   2.7084932595095411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4167766768717829     
 Born           1   2.0846620108496475E-002
 Born           2   3.0631628293959881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6126886793650241     
 Born           1   1.9211170426845885E-002
 Born           2   2.7084932601049378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8276401830937430     
 Born           1   1.9211170427233453E-002
 Born           2   2.7084932588709081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6126886487489611     
 Born           1   2.0846620108475489E-002
 Born           2   3.0631628290788969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4108645022886117     
 Born           1   1.9211170427394626E-002
 Born           2   2.7084932596372479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8276401831110052     
 Born           1   1.9211170426833516E-002
 Born           2   2.7084932598185560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3799386031078424     
 Born           1   1.9211170426990581E-002
 Born           2   2.7084932600508558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4167766768897396     
 Born           1   2.0846620108463786E-002
 Born           2   3.0631628295397478E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.39036304991640     
 Born           1   1.4858199409204721E-002
 Born           2   1.5074504042353035E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2604319780367677     
 Born           1   2.0846620108505246E-002
 Born           2   3.0631628298979242E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4108645022701698     
 Born           1   1.9211170427400250E-002
 Born           2   2.7084932600454209E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3799386029983294     
 Born           1   1.9211170427231541E-002
 Born           2   2.7084932601920362E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8276401830844087     
 Born           1   1.9211170427011856E-002
 Born           2   2.7084932595095411E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4167766768717829     
 Born           1   2.0846620108496475E-002
 Born           2   3.0631628293959881E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6126886793650241     
 Born           1   1.9211170426845885E-002
 Born           2   2.7084932601049378E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8276401830937430     
 Born           1   1.9211170427233453E-002
 Born           2   2.7084932588709081E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6126886487489611     
 Born           1   2.0846620108475489E-002
 Born           2   3.0631628290788969E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4108645022886117     
 Born           1   1.9211170427394626E-002
 Born           2   2.7084932596372479E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8276401831110052     
 Born           1   1.9211170426833516E-002
 Born           2   2.7084932598185560E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3799386031078424     
 Born           1   1.9211170426990581E-002
 Born           2   2.7084932600508558E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4167766768897396     
 Born           1   2.0846620108463786E-002
 Born           2   3.0631628295397478E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.097745889010696     
 Born           1   1.2269783244240332E-002
 Born           2   1.2768265053861109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6399056113041732     
 Born           1   1.7174611850859146E-002
 Born           2   2.5928222397011448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0702886462221621     
 Born           1   1.5836750009375584E-002
 Born           2   2.2930162483406814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0476939606983369     
 Born           1   1.5836750009228427E-002
 Born           2   2.2930162486032207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1452062804365153     
 Born           1   1.5836750009013491E-002
 Born           2   2.2930162485175799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0749188928088107     
 Born           1   1.7174611850840998E-002
 Born           2   2.5928222411146710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0224117985258645     
 Born           1   1.5836750008870703E-002
 Born           2   2.2930162480611890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1452062804433503     
 Born           1   1.5836750009224458E-002
 Born           2   2.2930162485149005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0224117981048244     
 Born           1   1.7174611850825406E-002
 Born           2   2.5928222398796546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0702886462359500     
 Born           1   1.5836750009355284E-002
 Born           2   2.2930162485830271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1452062804564509     
 Born           1   1.5836750008862546E-002
 Born           2   2.2930162480303669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0476939607792843     
 Born           1   1.5836750008997248E-002
 Born           2   2.2930162484337483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0749188928222024     
 Born           1   1.7174611850809970E-002
 Born           2   2.5928222408261475E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.61039327449822     
 Born           1   1.2269783244240332E-002
 Born           2   1.2768265053861109E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6399056113041732     
 Born           1   1.7174611850859146E-002
 Born           2   2.5928222397011448E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0702886462221621     
 Born           1   1.5836750009375584E-002
 Born           2   2.2930162483406814E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0476939606983369     
 Born           1   1.5836750009228427E-002
 Born           2   2.2930162486032207E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1452062804365153     
 Born           1   1.5836750009013491E-002
 Born           2   2.2930162485175799E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0749188928088107     
 Born           1   1.7174611850840998E-002
 Born           2   2.5928222411146710E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0224117985258645     
 Born           1   1.5836750008870703E-002
 Born           2   2.2930162480611890E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1452062804433503     
 Born           1   1.5836750009224458E-002
 Born           2   2.2930162485149005E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0224117981048244     
 Born           1   1.7174611850825406E-002
 Born           2   2.5928222398796546E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0702886462359500     
 Born           1   1.5836750009355284E-002
 Born           2   2.2930162485830271E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1452062804564509     
 Born           1   1.5836750008862546E-002
 Born           2   2.2930162480303669E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0476939607792843     
 Born           1   1.5836750008997248E-002
 Born           2   2.2930162484337483E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0749188928222024     
 Born           1   1.7174611850809970E-002
 Born           2   2.5928222408261475E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.682955126023767     
 Born           1   1.2170531569209388E-002
 Born           2   1.2767241698202449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8025218461051278     
 Born           1   1.7030782189334331E-002
 Born           2   2.5935349530080607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0115507647102921     
 Born           1   1.5707464769386732E-002
 Born           2   2.2937773303247674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99077202624184135     
 Born           1   1.5707464769238056E-002
 Born           2   2.2937773311134279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276639804477705     
 Born           1   1.5707464769002595E-002
 Born           2   2.2937773313162733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0161145247181493     
 Born           1   1.7030782189318597E-002
 Born           2   2.5935349531331821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9720616412905776     
 Born           1   1.5707464768856885E-002
 Born           2   2.2937773313947827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276639804540912     
 Born           1   1.5707464769232633E-002
 Born           2   2.2937773311824123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9720616408790439     
 Born           1   1.7030782189298131E-002
 Born           2   2.5935349526338355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0115507647232773     
 Born           1   1.5707464769362869E-002
 Born           2   2.2937773309558083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276639804666217     
 Born           1   1.5707464768851764E-002
 Born           2   2.2937773306745696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99077202631749062     
 Born           1   1.5707464768979575E-002
 Born           2   2.2937773320172439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0161145247307450     
 Born           1   1.7030782189280360E-002
 Born           2   2.5935349533557298E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.01308251877180     
 Born           1   1.2170531569209388E-002
 Born           2   1.2767241698202449E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8025218461051278     
 Born           1   1.7030782189334331E-002
 Born           2   2.5935349530080607E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0115507647102921     
 Born           1   1.5707464769386732E-002
 Born           2   2.2937773303247674E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.99077202624184135     
 Born           1   1.5707464769238056E-002
 Born           2   2.2937773311134279E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0276639804477705     
 Born           1   1.5707464769002595E-002
 Born           2   2.2937773313162733E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0161145247181493     
 Born           1   1.7030782189318597E-002
 Born           2   2.5935349531331821E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9720616412905776     
 Born           1   1.5707464768856885E-002
 Born           2   2.2937773313947827E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0276639804540912     
 Born           1   1.5707464769232633E-002
 Born           2   2.2937773311824123E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9720616408790439     
 Born           1   1.7030782189298131E-002
 Born           2   2.5935349526338355E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0115507647232773     
 Born           1   1.5707464769362869E-002
 Born           2   2.2937773309558083E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0276639804666217     
 Born           1   1.5707464768851764E-002
 Born           2   2.2937773306745696E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.99077202631749062     
 Born           1   1.5707464768979575E-002
 Born           2   2.2937773320172439E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0161145247307450     
 Born           1   1.7030782189280360E-002
 Born           2   2.5935349533557298E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.380403833994166     
 Born           1   1.3117176736168138E-002
 Born           2   1.3813092440609537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8830687405100006     
 Born           1   1.8381096817973262E-002
 Born           2   2.8110576067024334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0309452013303899     
 Born           1   1.6955020616099582E-002
 Born           2   2.4862333134982308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0106826288486306     
 Born           1   1.6955020615942690E-002
 Born           2   2.4862333125407508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0669090672865460     
 Born           1   1.6955020615638174E-002
 Born           2   2.4862333131152953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0359650881034164     
 Born           1   1.8381096817960192E-002
 Born           2   2.8110576065933220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9453639831089573     
 Born           1   1.6955020615491038E-002
 Born           2   2.4862333127404585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0669090672927148     
 Born           1   1.6955020615929985E-002
 Born           2   2.4862333131117594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9453639827027849     
 Born           1   1.8381096817928495E-002
 Born           2   2.8110576071572071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0309452013435634     
 Born           1   1.6955020616069443E-002
 Born           2   2.4862333132997950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0669090673058128     
 Born           1   1.6955020615467248E-002
 Born           2   2.4862333132880748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0106826289240907     
 Born           1   1.6955020615617357E-002
 Born           2   2.4862333133325511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0359650881161597     
 Born           1   1.8381096817911106E-002
 Born           2   2.8110576067056142E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.91855243882407     
 Born           1   1.3117176736168138E-002
 Born           2   1.3813092440609537E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8830687405100006     
 Born           1   1.8381096817973262E-002
 Born           2   2.8110576067024334E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0309452013303899     
 Born           1   1.6955020616099582E-002
 Born           2   2.4862333134982308E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0106826288486306     
 Born           1   1.6955020615942690E-002
 Born           2   2.4862333125407508E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0669090672865460     
 Born           1   1.6955020615638174E-002
 Born           2   2.4862333131152953E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0359650881034164     
 Born           1   1.8381096817960192E-002
 Born           2   2.8110576065933220E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9453639831089573     
 Born           1   1.6955020615491038E-002
 Born           2   2.4862333127404585E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0669090672927148     
 Born           1   1.6955020615929985E-002
 Born           2   2.4862333131117594E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9453639827027849     
 Born           1   1.8381096817928495E-002
 Born           2   2.8110576071572071E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0309452013435634     
 Born           1   1.6955020616069443E-002
 Born           2   2.4862333132997950E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0669090673058128     
 Born           1   1.6955020615467248E-002
 Born           2   2.4862333132880748E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0106826289240907     
 Born           1   1.6955020615617357E-002
 Born           2   2.4862333133325511E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0359650881161597     
 Born           1   1.8381096817911106E-002
 Born           2   2.8110576067056142E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.873002297700580     
 Born           1   1.4127076838188033E-002
 Born           2   1.4925441218581727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1545583717726107     
 Born           1   1.9833700297787946E-002
 Born           2   3.0441830822135965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0534527070411279     
 Born           1   1.8296920474392287E-002
 Born           2   2.6924927180275416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0337364298345926     
 Born           1   1.8296920474224886E-002
 Born           2   2.6924927177785461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1124337915777662     
 Born           1   1.8296920473846290E-002
 Born           2   2.6924927176105981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589821390183498     
 Born           1   1.9833700297765631E-002
 Born           2   3.0441830822746259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9770745957249165     
 Born           1   1.8296920473675052E-002
 Born           2   2.6924927177212490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1124337915837414     
 Born           1   1.8296920474211002E-002
 Born           2   2.6924927174257487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9770745722425707     
 Born           1   1.9833700297726648E-002
 Born           2   3.0441830833314763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0534527070544537     
 Born           1   1.8296920474361007E-002
 Born           2   2.6924927173691005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1124337915974416     
 Born           1   1.8296920473649735E-002
 Born           2   2.6924927179341928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0337364299095684     
 Born           1   1.8296920473816165E-002
 Born           2   2.6924927168861453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589821390312175     
 Born           1   1.9833700297716285E-002
 Born           2   3.0441830816797841E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.79702487361419     
 Born           1   1.4127076838188033E-002
 Born           2   1.4925441218581727E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1545583717726107     
 Born           1   1.9833700297787946E-002
 Born           2   3.0441830822135965E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0534527070411279     
 Born           1   1.8296920474392287E-002
 Born           2   2.6924927180275416E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0337364298345926     
 Born           1   1.8296920474224886E-002
 Born           2   2.6924927177785461E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1124337915777662     
 Born           1   1.8296920473846290E-002
 Born           2   2.6924927176105981E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0589821390183498     
 Born           1   1.9833700297765631E-002
 Born           2   3.0441830822746259E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9770745957249165     
 Born           1   1.8296920473675052E-002
 Born           2   2.6924927177212490E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1124337915837414     
 Born           1   1.8296920474211002E-002
 Born           2   2.6924927174257487E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9770745722425707     
 Born           1   1.9833700297726648E-002
 Born           2   3.0441830833314763E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0534527070544537     
 Born           1   1.8296920474361007E-002
 Born           2   2.6924927173691005E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1124337915974416     
 Born           1   1.8296920473649735E-002
 Born           2   2.6924927179341928E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0337364299095684     
 Born           1   1.8296920473816165E-002
 Born           2   2.6924927168861453E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0589821390312175     
 Born           1   1.9833700297716285E-002
 Born           2   3.0441830816797841E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.137270158912401     
 Born           1   1.5151899037265250E-002
 Born           2   1.6051546651091248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5890137597980800     
 Born           1   2.1321642379970657E-002
 Born           2   3.2822562862933493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0782005140101791     
 Born           1   1.9671329291106102E-002
 Born           2   2.9031296381252030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0590294599886487     
 Born           1   1.9671329290915057E-002
 Born           2   2.9031296386244988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624686521714169     
 Born           1   1.9671329290450099E-002
 Born           2   2.9031296386677652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0842689418764124     
 Born           1   2.1321642379954646E-002
 Born           2   3.2822562853735400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0326176269289173     
 Born           1   1.9671329290261400E-002
 Born           2   2.9031296380861599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624686521771408     
 Born           1   1.9671329290889949E-002
 Born           2   2.9031296379574268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0326176026693341     
 Born           1   2.1321642379903482E-002
 Born           2   3.2822562853836684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0782005140236564     
 Born           1   1.9671329291056569E-002
 Born           2   2.9031296379710037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624686521914604     
 Born           1   1.9671329290233582E-002
 Born           2   2.9031296379613204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0590294600627475     
 Born           1   1.9671329290389145E-002
 Born           2   2.9031296386111794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0842689418893761     
 Born           1   2.1321642379874592E-002
 Born           2   3.2822562849317723E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.02355596799651     
 Born           1   1.5151899037265250E-002
 Born           2   1.6051546651091248E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5890137597980800     
 Born           1   2.1321642379970657E-002
 Born           2   3.2822562862933493E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0782005140101791     
 Born           1   1.9671329291106102E-002
 Born           2   2.9031296381252030E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0590294599886487     
 Born           1   1.9671329290915057E-002
 Born           2   2.9031296386244988E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1624686521714169     
 Born           1   1.9671329290450099E-002
 Born           2   2.9031296386677652E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0842689418764124     
 Born           1   2.1321642379954646E-002
 Born           2   3.2822562853735400E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0326176269289173     
 Born           1   1.9671329290261400E-002
 Born           2   2.9031296380861599E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1624686521771408     
 Born           1   1.9671329290889949E-002
 Born           2   2.9031296379574268E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0326176026693341     
 Born           1   2.1321642379903482E-002
 Born           2   3.2822562853836684E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0782005140236564     
 Born           1   1.9671329291056569E-002
 Born           2   2.9031296379710037E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1624686521914604     
 Born           1   1.9671329290233582E-002
 Born           2   2.9031296379613204E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0590294600627475     
 Born           1   1.9671329290389145E-002
 Born           2   2.9031296386111794E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0842689418893761     
 Born           1   2.1321642379874592E-002
 Born           2   3.2822562849317723E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.839939946180074     
 Born           1   1.6106816034968562E-002
 Born           2   1.7099012962144701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.067481811150122     
 Born           1   2.2722129667209368E-002
 Born           2   3.5058121556210392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1030502896609378     
 Born           1   2.0964853747274532E-002
 Born           2   3.1009233626804115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0843727189788850     
 Born           1   2.0964853747064732E-002
 Born           2   3.1009233633603221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126886486937360     
 Born           1   2.0964853746499507E-002
 Born           2   3.1009233626185889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1096388571370543     
 Born           1   2.2722129667181970E-002
 Born           2   3.5058121555023766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0878854564821308     
 Born           1   2.0964853746293213E-002
 Born           2   3.1009233623432138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126886486992094     
 Born           1   2.0964853747042933E-002
 Born           2   3.1009233622584813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0878854314362041     
 Born           1   2.2722129667116557E-002
 Born           2   3.5058121563089343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1030502896745016     
 Born           1   2.0964853747218810E-002
 Born           2   3.1009233627767937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126886487140638     
 Born           1   2.0964853746273229E-002
 Born           2   3.1009233609476199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0843727190517052     
 Born           1   2.0964853746437827E-002
 Born           2   3.1009233621545639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1096388571500426     
 Born           1   2.2722129667087500E-002
 Born           2   3.5058121559833558E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.75080835004030     
 Born           1   1.6106816034968562E-002
 Born           2   1.7099012962144701E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.067481811150122     
 Born           1   2.2722129667209368E-002
 Born           2   3.5058121556210392E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1030502896609378     
 Born           1   2.0964853747274532E-002
 Born           2   3.1009233626804115E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0843727189788850     
 Born           1   2.0964853747064732E-002
 Born           2   3.1009233633603221E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2126886486937360     
 Born           1   2.0964853746499507E-002
 Born           2   3.1009233626185889E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1096388571370543     
 Born           1   2.2722129667181970E-002
 Born           2   3.5058121555023766E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0878854564821308     
 Born           1   2.0964853746293213E-002
 Born           2   3.1009233623432138E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2126886486992094     
 Born           1   2.0964853747042933E-002
 Born           2   3.1009233622584813E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0878854314362041     
 Born           1   2.2722129667116557E-002
 Born           2   3.5058121563089343E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1030502896745016     
 Born           1   2.0964853747218810E-002
 Born           2   3.1009233627767937E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2126886487140638     
 Born           1   2.0964853746273229E-002
 Born           2   3.1009233609476199E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0843727190517052     
 Born           1   2.0964853746437827E-002
 Born           2   3.1009233621545639E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1096388571500426     
 Born           1   2.2722129667087500E-002
 Born           2   3.5058121559833558E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.232719812442909     
 Born           1   1.6870772414923022E-002
 Born           2   1.7936019682473698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.377189295677876     
 Born           1   2.3854078841324830E-002
 Born           2   3.6861900515098801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1243615382853394     
 Born           1   2.2010284950875033E-002
 Born           2   3.2605163984485493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1060597770140690     
 Born           1   2.2010284950652260E-002
 Born           2   3.2605163987405480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2557387064203329     
 Born           1   2.2010284949989769E-002
 Born           2   3.2605163986036430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1313773749191849     
 Born           1   2.3854078841286059E-002
 Born           2   3.6861900518533723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1348437418499864     
 Born           1   2.2010284949771461E-002
 Born           2   3.2605163980609118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2557387064255514     
 Born           1   2.2010284950638340E-002
 Born           2   3.2605163976951833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1348437161219551     
 Born           1   2.3854078841214960E-002
 Born           2   3.6861900518624254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1243615382989611     
 Born           1   2.2010284950815910E-002
 Born           2   3.2605163984085802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2557387064408556     
 Born           1   2.2010284949731874E-002
 Born           2   3.2605163981055158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1060597770854657     
 Born           1   2.2010284949917198E-002
 Born           2   3.2605163982630836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1313773749321838     
 Born           1   2.3854078841178065E-002
 Born           2   3.6861900521931701E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.83392460071514     
 Born           1   1.6870772414923022E-002
 Born           2   1.7936019682473698E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.377189295677876     
 Born           1   2.3854078841324830E-002
 Born           2   3.6861900515098801E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1243615382853394     
 Born           1   2.2010284950875033E-002
 Born           2   3.2605163984485493E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1060597770140690     
 Born           1   2.2010284950652260E-002
 Born           2   3.2605163987405480E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2557387064203329     
 Born           1   2.2010284949989769E-002
 Born           2   3.2605163986036430E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1313773749191849     
 Born           1   2.3854078841286059E-002
 Born           2   3.6861900518533723E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1348437418499864     
 Born           1   2.2010284949771461E-002
 Born           2   3.2605163980609118E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2557387064255514     
 Born           1   2.2010284950638340E-002
 Born           2   3.2605163976951833E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1348437161219551     
 Born           1   2.3854078841214960E-002
 Born           2   3.6861900518624254E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1243615382989611     
 Born           1   2.2010284950815910E-002
 Born           2   3.2605163984085802E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2557387064408556     
 Born           1   2.2010284949731874E-002
 Born           2   3.2605163981055158E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1060597770854657     
 Born           1   2.2010284949917198E-002
 Born           2   3.2605163982630836E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1313773749321838     
 Born           1   2.3854078841178065E-002
 Born           2   3.6861900521931701E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.174246208760891     
 Born           1   1.7310286948839702E-002
 Born           2   1.8417178056528455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.244563568491797     
 Born           1   2.4512516404388573E-002
 Born           2   3.7909687846240916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376151079742149     
 Born           1   2.2618361505622565E-002
 Born           2   3.3532227115436026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195070585786850     
 Born           1   2.2618361505390708E-002
 Born           2   3.3532227116784706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824956266282705     
 Born           1   2.2618361504659068E-002
 Born           2   3.3532227115413597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1448805434494933     
 Born           1   2.4512516404343661E-002
 Born           2   3.7909687848511479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1636827321494372     
 Born           1   2.2618361504436187E-002
 Born           2   3.3532227111348028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824956266333416     
 Born           1   2.2618361505362637E-002
 Born           2   3.3532227113268537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1636827059876200     
 Born           1   2.4512516404271444E-002
 Born           2   3.7909687860045567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376151079877967     
 Born           1   2.2618361505549123E-002
 Born           2   3.3532227118090282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824956266488354     
 Born           1   2.2618361504393922E-002
 Born           2   3.3532227118084915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195070586489304     
 Born           1   2.2618361504573133E-002
 Born           2   3.3532227111658036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1448805434624503     
 Born           1   2.4512516404241000E-002
 Born           2   3.7909687842653657E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.38201272417552     
 Born           1   1.7310286948839702E-002
 Born           2   1.8417178056528455E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.244563568491797     
 Born           1   2.4512516404388573E-002
 Born           2   3.7909687846240916E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1376151079742149     
 Born           1   2.2618361505622565E-002
 Born           2   3.3532227115436026E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1195070585786850     
 Born           1   2.2618361505390708E-002
 Born           2   3.3532227116784706E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2824956266282705     
 Born           1   2.2618361504659068E-002
 Born           2   3.3532227115413597E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1448805434494933     
 Born           1   2.4512516404343661E-002
 Born           2   3.7909687848511479E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1636827321494372     
 Born           1   2.2618361504436187E-002
 Born           2   3.3532227111348028E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2824956266333416     
 Born           1   2.2618361505362637E-002
 Born           2   3.3532227113268537E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1636827059876200     
 Born           1   2.4512516404271444E-002
 Born           2   3.7909687860045567E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1376151079877967     
 Born           1   2.2618361505549123E-002
 Born           2   3.3532227118090282E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2824956266488354     
 Born           1   2.2618361504393922E-002
 Born           2   3.3532227118084915E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1195070586489304     
 Born           1   2.2618361504573133E-002
 Born           2   3.3532227111658036E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1448805434624503     
 Born           1   2.4512516404241000E-002
 Born           2   3.7909687842653657E-005
 end RHOVAL
10.11.2023 12:19:32:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:32:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71155593
          p =  0.74930827
          d =  9.54693839
          ns   9.54693839
          -------------------
          TOT 11.00489942
   ==========================
      2   s =  0.70895784
          p =  0.70719805
          d =  9.53972607
          ns   9.53972607
          -------------------
          TOT 10.95259374
   ==========================
      3   s =  0.70895784
          p =  0.70719805
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259374
   ==========================
      4   s =  0.70895784
          p =  0.70719805
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259374
   ==========================
      5   s =  0.70895784
          p =  0.70719805
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259374
   ==========================
      6   s =  0.70895784
          p =  0.70719805
          d =  9.53972607
          ns   9.53972607
          -------------------
          TOT 10.95259374
   ==========================
      7   s =  0.70895784
          p =  0.70719805
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259374
   ==========================
      8   s =  0.70895784
          p =  0.70719805
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259374
   ==========================
      9   s =  0.70895784
          p =  0.70719805
          d =  9.53972607
          ns   9.53972607
          -------------------
          TOT 10.95259374
   ==========================
     10   s =  0.70895784
          p =  0.70719805
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259374
   ==========================
     11   s =  0.70895784
          p =  0.70719805
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259374
   ==========================
     12   s =  0.70895784
          p =  0.70719805
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259374
   ==========================
     13   s =  0.70895784
          p =  0.70719805
          d =  9.53972607
          ns   9.53972607
          -------------------
          TOT 10.95259374

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

10.11.2023 12:19:32:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:32:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:19:32:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:32:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004899
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =     0.004899

  Atom    2 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047406

  Atom    3 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047406

  Atom    4 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047406

  Atom    5 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047406

  Atom    6 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047406

  Atom    7 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047406

  Atom    8 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047406

  Atom    9 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047406

  Atom   10 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047406

  Atom   11 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047406

  Atom   12 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047406

  Atom   13 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047406

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:19:32:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:32:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:32:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:32:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:19:32:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:32:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:32:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:32:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:19:33:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:33:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:33:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:33:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:33:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:33:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.7918D-06
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.8293D-07
      rms-error for atom  2 :v+ + v- =  8.2925D-07
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.2140D-07
      rms-error for atom  3 :v+ + v- =  8.2872D-07
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.2129D-07
      rms-error for atom  4 :v+ + v- =  8.2872D-07
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.2129D-07
      rms-error for atom  5 :v+ + v- =  8.2874D-07
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.2129D-07
      rms-error for atom  6 :v+ + v- =  8.2925D-07
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.2140D-07
      rms-error for atom  7 :v+ + v- =  8.2874D-07
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.2129D-07
      rms-error for atom  8 :v+ + v- =  8.2872D-07
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.2129D-07
      rms-error for atom  9 :v+ + v- =  8.2925D-07
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.2140D-07
      rms-error for atom 10 :v+ + v- =  8.2872D-07
      rms-error non spherical contribution for atom  10 :v+ + v- =  2.2129D-07
      rms-error for atom 11 :v+ + v- =  8.2875D-07
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.2129D-07
      rms-error for atom 12 :v+ + v- =  8.2875D-07
      rms-error non spherical contribution for atom  12 :v+ + v- =  2.2129D-07
      rms-error for atom 13 :v+ + v- =  8.2925D-07
      rms-error non spherical contribution for atom  13 :v+ + v- =  2.2140D-07
      ITERATION  15 average rms-error : v+ + v- =  9.6384D-07
10.11.2023 12:19:33:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:33:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):  15
      amj , ---> j=2, 14
           3.24D-04  1.25D-02 -1.95D-03  7.97D-03 -1.96D-02 -9.93D-04 -8.48D-03
           8.73D-03 -1.56D-03 -1.01D-02  2.23D-02 -2.20D-01  8.95D-01
10.11.2023 12:19:33:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:33:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   9.8346805310272432E-013
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.3537073817661073E-011
 cutting pot. ispin           1 iatom           1 ilm           4 rms   7.4202890587538452E-013
 cutting pot. ispin           1 iatom           1 ilm           5 rms   8.4533638237056926E-014
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.7623645037325284E-013
 cutting pot. ispin           1 iatom           1 ilm           8 rms   6.3436574685423940E-015
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.3268957898872327E-013
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.2494121327102115E-013
 cutting pot. ispin           1 iatom           1 ilm          11 rms   3.4500586541876162E-015
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.1774938928689413E-013
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.5804252385927692E-012
 cutting pot. ispin           1 iatom           1 ilm          14 rms   6.3211439378975950E-014
 cutting pot. ispin           1 iatom           1 ilm          15 rms   4.5503197203171385E-014
 cutting pot. ispin           1 iatom           1 ilm          16 rms   7.4925436981125282E-014
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.1759721618903483E-015
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.9596019700134832E-014
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.9336944799714464E-014
 cutting pot. ispin           1 iatom           1 ilm          20 rms   7.1730942530620070E-015
 cutting pot. ispin           1 iatom           1 ilm          22 rms   7.2411766212852442E-015
 cutting pot. ispin           1 iatom           1 ilm          23 rms   5.6276888485590026E-014
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.4912947270120435E-014
 cutting pot. ispin           1 iatom           2 ilm           3 rms   7.9307228402058301E-012
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.5829439730261853E-012
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.6943416625177125E-012
 cutting pot. ispin           1 iatom           2 ilm           9 rms   5.3400743939957572E-014
 cutting pot. ispin           1 iatom           2 ilm          11 rms   9.0162028026747868E-014
 cutting pot. ispin           1 iatom           2 ilm          13 rms   9.1425704082651945E-013
 cutting pot. ispin           1 iatom           2 ilm          15 rms   6.6811443695064164E-014
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.7122701710656937E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.5820140094412259E-013
 cutting pot. ispin           1 iatom           2 ilm          20 rms   5.9103554923824227E-014
 cutting pot. ispin           1 iatom           2 ilm          22 rms   6.4147862031536882E-014
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.2384392427352231E-014
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.6855153067117060E-013
 cutting pot. ispin           1 iatom           3 ilm           2 rms   9.6618378515117622E-013
 cutting pot. ispin           1 iatom           3 ilm           5 rms   8.2991096481182786E-014
 cutting pot. ispin           1 iatom           3 ilm           6 rms   3.3313046834278049E-013
 cutting pot. ispin           1 iatom           3 ilm          10 rms   1.1212841762969482E-013
 cutting pot. ispin           1 iatom           3 ilm          11 rms   5.7997338370919591E-015
 cutting pot. ispin           1 iatom           3 ilm          12 rms   7.9592688932717631E-014
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.9289801720096851E-015
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.4906679371094311E-014
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.2665915790019193E-014
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.3028282358197667E-014
 cutting pot. ispin           1 iatom           4 ilm           4 rms   4.1619482440474104E-013
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.9315019295825194E-014
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.4356356529338023E-013
 cutting pot. ispin           1 iatom           4 ilm          11 rms   4.0517328587828929E-015
 cutting pot. ispin           1 iatom           4 ilm          14 rms   4.5607998491410748E-014
 cutting pot. ispin           1 iatom           4 ilm          16 rms   7.8518763644899512E-014
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.7891943926700735E-015
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.2717030906176796E-014
 cutting pot. ispin           1 iatom           4 ilm          22 rms   6.2462915277008039E-015
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.5415353860424653E-014
 cutting pot. ispin           1 iatom           5 ilm           2 rms   5.5778395676212550E-013
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.7929916119560171E-014
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.4312715129716245E-013
 cutting pot. ispin           1 iatom           5 ilm          10 rms   8.7962051140639184E-014
 cutting pot. ispin           1 iatom           5 ilm          11 rms   9.3112025444094688E-015
 cutting pot. ispin           1 iatom           5 ilm          12 rms   6.6860190463085316E-014
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.3074154058523957E-015
 cutting pot. ispin           1 iatom           5 ilm          18 rms   3.1730379677886574E-014
 cutting pot. ispin           1 iatom           5 ilm          19 rms   8.2813863741443093E-015
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.0580999826104975E-014
 cutting pot. ispin           1 iatom           6 ilm           3 rms   7.3610849637675751E-012
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.4739843143406356E-012
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.5220350225489261E-012
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.0723850254130554E-013
 cutting pot. ispin           1 iatom           6 ilm          11 rms   9.2734323778870087E-014
 cutting pot. ispin           1 iatom           6 ilm          13 rms   8.4550618685614068E-013
 cutting pot. ispin           1 iatom           6 ilm          15 rms   9.7785230060027783E-015
 cutting pot. ispin           1 iatom           6 ilm          17 rms   3.4025556394334159E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.4628398726718356E-013
 cutting pot. ispin           1 iatom           6 ilm          20 rms   5.5571491310770296E-014
 cutting pot. ispin           1 iatom           6 ilm          22 rms   5.8025252286253316E-014
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.5360388075247785E-014
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.5178425880030518E-013
 cutting pot. ispin           1 iatom           7 ilm           4 rms   7.3796131502431518E-013
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.0877270297920580E-013
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.4692548141634156E-013
 cutting pot. ispin           1 iatom           7 ilm          11 rms   4.8511319284999519E-015
 cutting pot. ispin           1 iatom           7 ilm          14 rms   5.9920693322500910E-014
 cutting pot. ispin           1 iatom           7 ilm          16 rms   7.3384505396348737E-014
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.7905835205715903E-015
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.9294016889949680E-014
 cutting pot. ispin           1 iatom           7 ilm          22 rms   6.8223849213028670E-015
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.7437635651625976E-014
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.7317576376799687E-013
 cutting pot. ispin           1 iatom           8 ilm           5 rms   5.5668387503843868E-014
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.9574342724283950E-014
 cutting pot. ispin           1 iatom           8 ilm          11 rms   8.0285353492002971E-015
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.5359008437620451E-014
 cutting pot. ispin           1 iatom           8 ilm          16 rms   2.2593011477050561E-014
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.7579023834623007E-015
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.1454898382711715E-014
 cutting pot. ispin           1 iatom           8 ilm          22 rms   4.0623795087357128E-015
 cutting pot. ispin           1 iatom           8 ilm          24 rms   6.9233877031568331E-015
 cutting pot. ispin           1 iatom           9 ilm           3 rms   8.3105305498820404E-012
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.5581417049370182E-012
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.6580957353118421E-012
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.2101779251466582E-013
 cutting pot. ispin           1 iatom           9 ilm          11 rms   8.7322662779873092E-014
 cutting pot. ispin           1 iatom           9 ilm          13 rms   9.6268419969847903E-013
 cutting pot. ispin           1 iatom           9 ilm          15 rms   3.3296299997675551E-015
 cutting pot. ispin           1 iatom           9 ilm          17 rms   3.3865985873651088E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.5633498865529165E-013
 cutting pot. ispin           1 iatom           9 ilm          20 rms   5.9636914542605427E-014
 cutting pot. ispin           1 iatom           9 ilm          22 rms   6.2177120944818802E-014
 cutting pot. ispin           1 iatom           9 ilm          23 rms   6.8253517628964900E-014
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.6521111400386294E-013
 cutting pot. ispin           1 iatom          10 ilm           2 rms   6.9311207718302349E-013
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.2330315359300941E-013
 cutting pot. ispin           1 iatom          10 ilm           6 rms   9.6018095929509503E-014
 cutting pot. ispin           1 iatom          10 ilm          10 rms   6.5792854959951236E-014
 cutting pot. ispin           1 iatom          10 ilm          11 rms   9.8050695672423102E-015
 cutting pot. ispin           1 iatom          10 ilm          12 rms   5.5796756313587769E-014
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.6302256495445738E-015
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.1139834103887734E-014
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.3817336697409698E-014
 cutting pot. ispin           1 iatom          10 ilm          20 rms   4.7660259664427333E-015
 cutting pot. ispin           1 iatom          11 ilm           4 rms   4.0058467182631612E-013
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.6623433273378225E-013
 cutting pot. ispin           1 iatom          11 ilm           8 rms   3.2630725932365645E-014
 cutting pot. ispin           1 iatom          11 ilm          11 rms   4.7339471792716976E-015
 cutting pot. ispin           1 iatom          11 ilm          14 rms   4.6289448482807842E-014
 cutting pot. ispin           1 iatom          11 ilm          16 rms   4.2983011774200188E-014
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.5588522035700947E-015
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.0854943831551755E-014
 cutting pot. ispin           1 iatom          11 ilm          22 rms   3.6817962242665722E-015
 cutting pot. ispin           1 iatom          11 ilm          24 rms   4.0267179797794302E-015
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.4343547359267819E-013
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.6582632511330054E-014
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.4326421561762749E-013
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.8602709827728201E-014
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.3796952683995819E-014
 cutting pot. ispin           1 iatom          12 ilm          12 rms   4.3453192215158909E-014
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.1532670131204467E-015
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.5895787411044367E-014
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.2052669755117705E-014
 cutting pot. ispin           1 iatom          12 ilm          20 rms   7.7078422509974103E-015
 cutting pot. ispin           1 iatom          13 ilm           3 rms   7.8205471981374084E-012
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.5279566395582119E-012
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.5934421379095022E-012
 cutting pot. ispin           1 iatom          13 ilm           9 rms   9.2901116546705865E-014
 cutting pot. ispin           1 iatom          13 ilm          11 rms   9.0231050616766429E-014
 cutting pot. ispin           1 iatom          13 ilm          13 rms   9.0579138609901829E-013
 cutting pot. ispin           1 iatom          13 ilm          15 rms   5.5087028799441638E-014
 cutting pot. ispin           1 iatom          13 ilm          17 rms   3.4212300203296490E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.5370757613608165E-013
 cutting pot. ispin           1 iatom          13 ilm          20 rms   5.8633570415476302E-014
 cutting pot. ispin           1 iatom          13 ilm          22 rms   5.9604148189012819E-014
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.5001399066076692E-014
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.5937379624035547E-013
10.11.2023 12:19:33:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:33:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:33:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:33:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.33858155 p =  -428.61237107

       valence  contribution :  s =    -0.29101192 p =    -0.20834738
                                d =    -1.84854052
                                ns      0.00087662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.29797583
                                   band energy per atom :   -2.3470232114

     coulomb  contribution :   0   1423.36893643  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000872
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36892772

     ex.-cor. contribution :   0   -130.08381597  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146191
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08235406

     eff. pot. contribution     :  -2704.45190933
     total double counting contribution                 :  -1411.16533568

   Total contribution of atom  1 = -3309.46331150
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700593 p =  -428.54665009

       valence  contribution :  s =    -0.27767958 p =    -0.19175600
                                d =    -1.79166860
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367100
                                   band energy per atom :   -2.2600149772

     coulomb  contribution :   0   1422.65557487  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546594

     ex.-cor. contribution :   0   -130.04651105  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495741

     eff. pot. contribution     :  -2703.91131001
     total double counting contribution                 :  -1411.30080148

   Total contribution of atom  2 = -3309.41447247
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700582 p =  -428.54664992

       valence  contribution :  s =    -0.27767958 p =    -0.19175600
                                d =    -1.79166859
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367070
                                   band energy per atom :   -2.2600149626

     coulomb  contribution :   0   1422.65557304  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546410

     ex.-cor. contribution :   0   -130.04651095  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495731

     eff. pot. contribution     :  -2703.91130856
     total double counting contribution                 :  -1411.30080177

   Total contribution of atom  3 = -3309.41447247
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700582 p =  -428.54664992

       valence  contribution :  s =    -0.27767958 p =    -0.19175600
                                d =    -1.79166859
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367070
                                   band energy per atom :   -2.2600149627

     coulomb  contribution :   0   1422.65557304  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546411

     ex.-cor. contribution :   0   -130.04651095  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495731

     eff. pot. contribution     :  -2703.91130856
     total double counting contribution                 :  -1411.30080177

   Total contribution of atom  4 = -3309.41447247
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700582 p =  -428.54664992

       valence  contribution :  s =    -0.27767958 p =    -0.19175600
                                d =    -1.79166859
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367070
                                   band energy per atom :   -2.2600149627

     coulomb  contribution :   0   1422.65557304  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546411

     ex.-cor. contribution :   0   -130.04651095  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495731

     eff. pot. contribution     :  -2703.91130856
     total double counting contribution                 :  -1411.30080177

   Total contribution of atom  5 = -3309.41447247
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700593 p =  -428.54665009

       valence  contribution :  s =    -0.27767958 p =    -0.19175600
                                d =    -1.79166860
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367100
                                   band energy per atom :   -2.2600149772

     coulomb  contribution :   0   1422.65557487  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546594

     ex.-cor. contribution :   0   -130.04651105  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495741

     eff. pot. contribution     :  -2703.91131001
     total double counting contribution                 :  -1411.30080148

   Total contribution of atom  6 = -3309.41447247
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700582 p =  -428.54664992

       valence  contribution :  s =    -0.27767958 p =    -0.19175600
                                d =    -1.79166859
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367070
                                   band energy per atom :   -2.2600149627

     coulomb  contribution :   0   1422.65557304  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546411

     ex.-cor. contribution :   0   -130.04651095  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495731

     eff. pot. contribution     :  -2703.91130856
     total double counting contribution                 :  -1411.30080177

   Total contribution of atom  7 = -3309.41447247
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700582 p =  -428.54664992

       valence  contribution :  s =    -0.27767958 p =    -0.19175600
                                d =    -1.79166859
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367070
                                   band energy per atom :   -2.2600149627

     coulomb  contribution :   0   1422.65557304  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546411

     ex.-cor. contribution :   0   -130.04651095  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495731

     eff. pot. contribution     :  -2703.91130856
     total double counting contribution                 :  -1411.30080177

   Total contribution of atom  8 = -3309.41447247
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700593 p =  -428.54665009

       valence  contribution :  s =    -0.27767958 p =    -0.19175600
                                d =    -1.79166860
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367100
                                   band energy per atom :   -2.2600149772

     coulomb  contribution :   0   1422.65557487  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546594

     ex.-cor. contribution :   0   -130.04651105  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495741

     eff. pot. contribution     :  -2703.91131001
     total double counting contribution                 :  -1411.30080148

   Total contribution of atom  9 = -3309.41447247
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700582 p =  -428.54664992

       valence  contribution :  s =    -0.27767958 p =    -0.19175600
                                d =    -1.79166859
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367070
                                   band energy per atom :   -2.2600149627

     coulomb  contribution :   0   1422.65557304  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546411

     ex.-cor. contribution :   0   -130.04651095  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495731

     eff. pot. contribution     :  -2703.91130856
     total double counting contribution                 :  -1411.30080177

   Total contribution of atom 10 = -3309.41447247
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700582 p =  -428.54664992

       valence  contribution :  s =    -0.27767958 p =    -0.19175600
                                d =    -1.79166859
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367070
                                   band energy per atom :   -2.2600149627

     coulomb  contribution :   0   1422.65557304  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546411

     ex.-cor. contribution :   0   -130.04651095  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495731

     eff. pot. contribution     :  -2703.91130856
     total double counting contribution                 :  -1411.30080177

   Total contribution of atom 11 = -3309.41447247
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700582 p =  -428.54664992

       valence  contribution :  s =    -0.27767958 p =    -0.19175600
                                d =    -1.79166859
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367070
                                   band energy per atom :   -2.2600149627

     coulomb  contribution :   0   1422.65557304  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546411

     ex.-cor. contribution :   0   -130.04651095  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495731

     eff. pot. contribution     :  -2703.91130856
     total double counting contribution                 :  -1411.30080177

   Total contribution of atom 12 = -3309.41447247
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700593 p =  -428.54665009

       valence  contribution :  s =    -0.27767958 p =    -0.19175600
                                d =    -1.79166860
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367100
                                   band energy per atom :   -2.2600149772

     coulomb  contribution :   0   1422.65557487  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546594

     ex.-cor. contribution :   0   -130.04651105  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495741

     eff. pot. contribution     :  -2703.91131001
     total double counting contribution                 :  -1411.30080148

   Total contribution of atom 13 = -3309.41447247
                                   sum of band energies :  -29.4672028216
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43698115
                                eV  :  -585354.67307807
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:19:33:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           16
10.11.2023 12:19:33:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1061.8788076841620     
 Born           1   1.2397162365538769E-002
 Born           2   1.0018501642469334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2031126430428474     
 Born           1   1.7736864590745947E-002
 Born           2   2.0466602288738905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057842770454700     
 Born           1   1.6265941988169559E-002
 Born           2   1.8071292730360744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057837372232138     
 Born           1   1.6265941988089179E-002
 Born           2   1.8071292743609918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107226474255448     
 Born           1   1.6265941988093384E-002
 Born           2   1.8071292719983591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057851180179701     
 Born           1   1.7736864590784919E-002
 Born           2   2.0466602280061473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107204251721901     
 Born           1   1.6265941988023842E-002
 Born           2   1.8071292727623117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107226475030117     
 Born           1   1.6265941988122087E-002
 Born           2   1.8071292715632566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107204247686703     
 Born           1   1.7736864590808192E-002
 Born           2   2.0466602294439288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057842771554469     
 Born           1   1.6265941988255418E-002
 Born           2   1.8071292728511858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107226475822239     
 Born           1   1.6265941988045925E-002
 Born           2   1.8071292734373665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057837380436717     
 Born           1   1.6265941988176453E-002
 Born           2   1.8071292724531565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057851181316738     
 Born           1   1.7736864590810839E-002
 Born           2   2.0466602303466887E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8824615415278     
 Born           1   1.2397162365538769E-002
 Born           2   1.0018501642469334E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6103650780183241     
 Born           1   1.7736864590745947E-002
 Born           2   2.0466602288738905E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6057842770454700     
 Born           1   1.6265941988169559E-002
 Born           2   1.8071292730360744E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6057837372232138     
 Born           1   1.6265941988089179E-002
 Born           2   1.8071292743609918E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2107226474255448     
 Born           1   1.6265941988093384E-002
 Born           2   1.8071292719983591E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6057851180179701     
 Born           1   1.7736864590784919E-002
 Born           2   2.0466602280061473E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2107204251721901     
 Born           1   1.6265941988023842E-002
 Born           2   1.8071292727623117E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2107226475030117     
 Born           1   1.6265941988122087E-002
 Born           2   1.8071292715632566E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2107204247686703     
 Born           1   1.7736864590808192E-002
 Born           2   2.0466602294439288E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6057842771554469     
 Born           1   1.6265941988255418E-002
 Born           2   1.8071292728511858E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2107226475822239     
 Born           1   1.6265941988045925E-002
 Born           2   1.8071292734373665E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6057837380436717     
 Born           1   1.6265941988176453E-002
 Born           2   1.8071292724531565E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6057851181316738     
 Born           1   1.7736864590810839E-002
 Born           2   2.0466602303466887E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.335079624255059     
 Born           1   1.2269887030299270E-002
 Born           2   9.8963300993903437E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1339740580035347     
 Born           1   1.7563190486739669E-002
 Born           2   2.0232954520639364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995889001090480     
 Born           1   1.6106010587002378E-002
 Born           2   1.7864224602418854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995883617293889     
 Born           1   1.6106010586950555E-002
 Born           2   1.7864224587742243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983345074959635     
 Born           1   1.6106010586912706E-002
 Born           2   1.7864224605824832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995897391316816     
 Born           1   1.7563190486735093E-002
 Born           2   2.0232954553121901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983322905852649     
 Born           1   1.6106010586849521E-002
 Born           2   1.7864224600601200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983345075731888     
 Born           1   1.6106010586983840E-002
 Born           2   1.7864224589519315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983322901830542     
 Born           1   1.7563190486761308E-002
 Born           2   2.0232954549098437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995889002186843     
 Born           1   1.6106010587110430E-002
 Born           2   1.7864224603838912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983345076521479     
 Born           1   1.6106010586876864E-002
 Born           2   1.7864224583229503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995883625472009     
 Born           1   1.6106010586993489E-002
 Born           2   1.7864224587071868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995897392450340     
 Born           1   1.7563190486801245E-002
 Born           2   2.0232954549262345E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8497038655300     
 Born           1   1.2269887030299270E-002
 Born           2   9.8963300993903437E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5376248361817852     
 Born           1   1.7563190486739669E-002
 Born           2   2.0232954520639364E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5995889001090480     
 Born           1   1.6106010587002378E-002
 Born           2   1.7864224602418854E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5995883617293889     
 Born           1   1.6106010586950555E-002
 Born           2   1.7864224587742243E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1983345074959635     
 Born           1   1.6106010586912706E-002
 Born           2   1.7864224605824832E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5995897391316816     
 Born           1   1.7563190486735093E-002
 Born           2   2.0232954553121901E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1983322905852649     
 Born           1   1.6106010586849521E-002
 Born           2   1.7864224600601200E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1983345075731888     
 Born           1   1.6106010586983840E-002
 Born           2   1.7864224589519315E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1983322901830542     
 Born           1   1.7563190486761308E-002
 Born           2   2.0232954549098437E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5995889002186843     
 Born           1   1.6106010587110430E-002
 Born           2   1.7864224603838912E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1983345076521479     
 Born           1   1.6106010586876864E-002
 Born           2   1.7864224583229503E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5995883625472009     
 Born           1   1.6106010586993489E-002
 Born           2   1.7864224587071868E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5995897392450340     
 Born           1   1.7563190486801245E-002
 Born           2   2.0232954549262345E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.016360872770676     
 Born           1   1.2008573360141082E-002
 Born           2   9.6562440334282157E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9911963878167915     
 Born           1   1.7203491605400502E-002
 Born           2   1.9763719852419213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5871964148001823     
 Born           1   1.5775107424366143E-002
 Born           2   1.7449014359326579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5871958793219556     
 Born           1   1.5775107424282446E-002
 Born           2   1.7449014361657214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735545358791297     
 Born           1   1.5775107424264689E-002
 Born           2   1.7449014332236327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5871972499113829     
 Born           1   1.7203491605419202E-002
 Born           2   1.9763719857346434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735523296932051     
 Born           1   1.5775107424213033E-002
 Born           2   1.7449014317611538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735545359558683     
 Born           1   1.5775107424314573E-002
 Born           2   1.7449014356759530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735523292937282     
 Born           1   1.7203491605447600E-002
 Born           2   1.9763719843647147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5871964149091267     
 Born           1   1.5775107424443623E-002
 Born           2   1.7449014348011421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735545360343389     
 Born           1   1.5775107424195550E-002
 Born           2   1.7449014348679825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5871958801344399     
 Born           1   1.5775107424308394E-002
 Born           2   1.7449014355141155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5871972500240306     
 Born           1   1.7203491605468427E-002
 Born           2   1.9763719816243056E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2600290415157     
 Born           1   1.2008573360141082E-002
 Born           2   9.6562440334282157E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3875355357746839     
 Born           1   1.7203491605400502E-002
 Born           2   1.9763719852419213E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5871964148001823     
 Born           1   1.5775107424366143E-002
 Born           2   1.7449014359326579E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5871958793219556     
 Born           1   1.5775107424282446E-002
 Born           2   1.7449014361657214E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1735545358791297     
 Born           1   1.5775107424264689E-002
 Born           2   1.7449014332236327E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5871972499113829     
 Born           1   1.7203491605419202E-002
 Born           2   1.9763719857346434E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1735523296932051     
 Born           1   1.5775107424213033E-002
 Born           2   1.7449014317611538E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1735545359558683     
 Born           1   1.5775107424314573E-002
 Born           2   1.7449014356759530E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1735523292937282     
 Born           1   1.7203491605447600E-002
 Born           2   1.9763719843647147E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5871964149091267     
 Born           1   1.5775107424443623E-002
 Born           2   1.7449014348011421E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1735545360343389     
 Born           1   1.5775107424195550E-002
 Born           2   1.7449014348679825E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5871958801344399     
 Born           1   1.5775107424308394E-002
 Born           2   1.7449014355141155E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5871972500240306     
 Born           1   1.7203491605468427E-002
 Born           2   1.9763719816243056E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.803368888855289     
 Born           1   1.1916788851059667E-002
 Born           2   9.5742218073461228E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9424203266965994     
 Born           1   1.7076404081200092E-002
 Born           2   1.9602470791463302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809904110488087     
 Born           1   1.5658265458665034E-002
 Born           2   1.7306380310434854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809898769599897     
 Born           1   1.5658265458597873E-002
 Born           2   1.7306380315202823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611447774211570     
 Born           1   1.5658265458557970E-002
 Born           2   1.7306380305860202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809912441954515     
 Born           1   1.7076404081236802E-002
 Born           2   1.9602470788754752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611425765541803     
 Born           1   1.5658265458504909E-002
 Born           2   1.7306380303494883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611447774976753     
 Born           1   1.5658265458613513E-002
 Born           2   1.7306380324782074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611425761559886     
 Born           1   1.7076404081225106E-002
 Born           2   1.9602470816322428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809904111574355     
 Born           1   1.5658265458747066E-002
 Born           2   1.7306380310559161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611447775759158     
 Born           1   1.5658265458534094E-002
 Born           2   1.7306380275473827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809898777700591     
 Born           1   1.5658265458619407E-002
 Born           2   1.7306380302071667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809912443077732     
 Born           1   1.7076404081250864E-002
 Born           2   1.9602470805074125E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4356985687473     
 Born           1   1.1916788851059667E-002
 Born           2   9.5742218073461228E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3360082362775492     
 Born           1   1.7076404081200092E-002
 Born           2   1.9602470791463302E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5809904110488087     
 Born           1   1.5658265458665034E-002
 Born           2   1.7306380310434854E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5809898769599897     
 Born           1   1.5658265458597873E-002
 Born           2   1.7306380315202823E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1611447774211570     
 Born           1   1.5658265458557970E-002
 Born           2   1.7306380305860202E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5809912441954515     
 Born           1   1.7076404081236802E-002
 Born           2   1.9602470788754752E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1611425765541803     
 Born           1   1.5658265458504909E-002
 Born           2   1.7306380303494883E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1611447774976753     
 Born           1   1.5658265458613513E-002
 Born           2   1.7306380324782074E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1611425761559886     
 Born           1   1.7076404081225106E-002
 Born           2   1.9602470816322428E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5809904111574355     
 Born           1   1.5658265458747066E-002
 Born           2   1.7306380310559161E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1611447775759158     
 Born           1   1.5658265458534094E-002
 Born           2   1.7306380275473827E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5809898777700591     
 Born           1   1.5658265458619407E-002
 Born           2   1.7306380302071667E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5809912443077732     
 Born           1   1.7076404081250864E-002
 Born           2   1.9602470805074125E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.5809904111218147     
 Born           1   1.1940115369521328E-002
 Born           2   9.6021211579187524E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9558353546168457     
 Born           1   1.7106623549356138E-002
 Born           2   1.9657012611292038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731328442861368     
 Born           1   1.5686269965099697E-002
 Born           2   1.7354627971901181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731323117409999     
 Born           1   1.5686269965041584E-002
 Born           2   1.7354627982789275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454316952979902     
 Born           1   1.5686269964978381E-002
 Born           2   1.7354627960925616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731336749455784     
 Born           1   1.7106623549384192E-002
 Born           2   1.9657012588858831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454295009502253     
 Born           1   1.5686269964934437E-002
 Born           2   1.7354627965255327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454316953742945     
 Born           1   1.5686269965057158E-002
 Born           2   1.7354627980458308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454295005533801     
 Born           1   1.7106623549389272E-002
 Born           2   1.9657012599501702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731328443944608     
 Born           1   1.5686269965168854E-002
 Born           2   1.7354627981792283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454316954523263     
 Born           1   1.5686269964936498E-002
 Born           2   1.7354627952704345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731323125488372     
 Born           1   1.5686269965061228E-002
 Born           2   1.7354627971881100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731336750575911     
 Born           1   1.7106623549416455E-002
 Born           2   1.9657012592295162E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6643733089197     
 Born           1   1.1940115369521328E-002
 Born           2   9.6021211579187524E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3488302558620466     
 Born           1   1.7106623549356138E-002
 Born           2   1.9657012611292038E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5731328442861368     
 Born           1   1.5686269965099697E-002
 Born           2   1.7354627971901181E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5731323117409999     
 Born           1   1.5686269965041584E-002
 Born           2   1.7354627982789275E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1454316952979902     
 Born           1   1.5686269964978381E-002
 Born           2   1.7354627960925616E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5731336749455784     
 Born           1   1.7106623549384192E-002
 Born           2   1.9657012588858831E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1454295009502253     
 Born           1   1.5686269964934437E-002
 Born           2   1.7354627965255327E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1454316953742945     
 Born           1   1.5686269965057158E-002
 Born           2   1.7354627980458308E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1454295005533801     
 Born           1   1.7106623549389272E-002
 Born           2   1.9657012599501702E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5731328443944608     
 Born           1   1.5686269965168854E-002
 Born           2   1.7354627981792283E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1454316954523263     
 Born           1   1.5686269964936498E-002
 Born           2   1.7354627952704345E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5731323125488372     
 Born           1   1.5686269965061228E-002
 Born           2   1.7354627971881100E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5731336750575911     
 Born           1   1.7106623549416455E-002
 Born           2   1.9657012592295162E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9495105867132128     
 Born           1   1.1982847688763461E-002
 Born           2   9.6530273180287144E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9803652161240177     
 Born           1   1.7162052327363553E-002
 Born           2   1.9756548537642943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591639366960255     
 Born           1   1.5737628337602214E-002
 Born           2   1.7442676645930442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591634068945885     
 Born           1   1.5737628337546671E-002
 Born           2   1.7442676629068452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1174975263359874     
 Born           1   1.5737628337496257E-002
 Born           2   1.7442676645470211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591647629337100     
 Born           1   1.7162052327397530E-002
 Born           2   1.9756548563754194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1174953435774500     
 Born           1   1.5737628337398165E-002
 Born           2   1.7442676657903496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1174975264119089     
 Born           1   1.5737628337540489E-002
 Born           2   1.7442676653708952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1174953431830170     
 Born           1   1.7162052327428221E-002
 Born           2   1.9756548539238089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591639368038184     
 Born           1   1.5737628337646282E-002
 Born           2   1.7442676669822012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1174975264895597     
 Born           1   1.5737628337404570E-002
 Born           2   1.7442676684007653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591634076984744     
 Born           1   1.5737628337551240E-002
 Born           2   1.7442676630703873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591647630451679     
 Born           1   1.7162052327448388E-002
 Born           2   1.9756548527949528E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7524562326271     
 Born           1   1.1982847688763461E-002
 Born           2   9.6530273180287144E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3722951738885785     
 Born           1   1.7162052327363553E-002
 Born           2   1.9756548537642943E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5591639366960255     
 Born           1   1.5737628337602214E-002
 Born           2   1.7442676645930442E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5591634068945885     
 Born           1   1.5737628337546671E-002
 Born           2   1.7442676629068452E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1174975263359874     
 Born           1   1.5737628337496257E-002
 Born           2   1.7442676645470211E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5591647629337100     
 Born           1   1.7162052327397530E-002
 Born           2   1.9756548563754194E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1174953435774500     
 Born           1   1.5737628337398165E-002
 Born           2   1.7442676657903496E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1174975264119089     
 Born           1   1.5737628337540489E-002
 Born           2   1.7442676653708952E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1174953431830170     
 Born           1   1.7162052327428221E-002
 Born           2   1.9756548539238089E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5591639368038184     
 Born           1   1.5737628337646282E-002
 Born           2   1.7442676669822012E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1174975264895597     
 Born           1   1.5737628337404570E-002
 Born           2   1.7442676684007653E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5591634076984744     
 Born           1   1.5737628337551240E-002
 Born           2   1.7442676630703873E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5591647630451679     
 Born           1   1.7162052327448388E-002
 Born           2   1.9756548527949528E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7914055684924604     
 Born           1   1.2046319412035451E-002
 Born           2   9.7281881741345257E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0166999468725324     
 Born           1   1.7244535922204068E-002
 Born           2   1.9903546852302752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393618702597283     
 Born           1   1.5814037644653486E-002
 Born           2   1.7572708306816967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393613443463448     
 Born           1   1.5814037644571816E-002
 Born           2   1.7572708290797165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0778985606327263     
 Born           1   1.5814037644560186E-002
 Born           2   1.7572708300726296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393626902289643     
 Born           1   1.7244535922238128E-002
 Born           2   1.9903546826666466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0778963943019955     
 Born           1   1.5814037644479768E-002
 Born           2   1.7572708287742578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0778985607081122     
 Born           1   1.5814037644612963E-002
 Born           2   1.7572708283817238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0778963939109705     
 Born           1   1.7244535922264683E-002
 Born           2   1.9903546828552053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393618703667640     
 Born           1   1.5814037644711482E-002
 Born           2   1.7572708319924524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0778985607852194     
 Born           1   1.5814037644506330E-002
 Born           2   1.7572708277146999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393613451446293     
 Born           1   1.5814037644612734E-002
 Born           2   1.7572708306582390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393626903396376     
 Born           1   1.7244535922292983E-002
 Born           2   1.9903546833423712E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8233130261519     
 Born           1   1.2046319412035451E-002
 Born           2   9.7281881741345257E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4070948306014284     
 Born           1   1.7244535922204068E-002
 Born           2   1.9903546852302752E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5393618702597283     
 Born           1   1.5814037644653486E-002
 Born           2   1.7572708306816967E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5393613443463448     
 Born           1   1.5814037644571816E-002
 Born           2   1.7572708290797165E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0778985606327263     
 Born           1   1.5814037644560186E-002
 Born           2   1.7572708300726296E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5393626902289643     
 Born           1   1.7244535922238128E-002
 Born           2   1.9903546826666466E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0778963943019955     
 Born           1   1.5814037644479768E-002
 Born           2   1.7572708287742578E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0778985607081122     
 Born           1   1.5814037644612963E-002
 Born           2   1.7572708283817238E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0778963939109705     
 Born           1   1.7244535922264683E-002
 Born           2   1.9903546828552053E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5393618703667640     
 Born           1   1.5814037644711482E-002
 Born           2   1.7572708319924524E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0778985607852194     
 Born           1   1.5814037644506330E-002
 Born           2   1.7572708277146999E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5393613451446293     
 Born           1   1.5814037644612734E-002
 Born           2   1.7572708306582390E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5393626903396376     
 Born           1   1.7244535922292983E-002
 Born           2   1.9903546833423712E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5163437216300384     
 Born           1   1.2132469750419173E-002
 Born           2   9.8294244704501695E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0658443338652317     
 Born           1   1.7356755354684356E-002
 Born           2   2.0101606591756943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141200800701373     
 Born           1   1.5917963456793000E-002
 Born           2   1.7747904670390095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141195591104588     
 Born           1   1.5917963456726220E-002
 Born           2   1.7747904664244817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274215637832205     
 Born           1   1.5917963456687466E-002
 Born           2   1.7747904675677285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141208920485374     
 Born           1   1.7356755354694026E-002
 Born           2   2.0101606586836424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274194183915348     
 Born           1   1.5917963456637475E-002
 Born           2   1.7747904686734511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274215638579332     
 Born           1   1.5917963456739008E-002
 Born           2   1.7747904669583628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274194180048495     
 Born           1   1.7356755354724338E-002
 Born           2   2.0101606586819991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141200801762187     
 Born           1   1.5917963456856317E-002
 Born           2   1.7747904670394517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274215639343529     
 Born           1   1.5917963456636038E-002
 Born           2   1.7747904690315492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141195599016171     
 Born           1   1.5917963456772408E-002
 Born           2   1.7747904681275394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141208921582177     
 Born           1   1.7356755354762100E-002
 Born           2   2.0101606581841077E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0518392607253     
 Born           1   1.2132469750419173E-002
 Born           2   9.8294244704501695E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4542339707667526     
 Born           1   1.7356755354684356E-002
 Born           2   2.0101606591756943E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5141200800701373     
 Born           1   1.5917963456793000E-002
 Born           2   1.7747904670390095E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5141195591104588     
 Born           1   1.5917963456726220E-002
 Born           2   1.7747904664244817E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0274215637832205     
 Born           1   1.5917963456687466E-002
 Born           2   1.7747904675677285E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5141208920485374     
 Born           1   1.7356755354694026E-002
 Born           2   2.0101606586836424E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0274194183915348     
 Born           1   1.5917963456637475E-002
 Born           2   1.7747904686734511E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0274215638579332     
 Born           1   1.5917963456739008E-002
 Born           2   1.7747904669583628E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0274194180048495     
 Born           1   1.7356755354724338E-002
 Born           2   2.0101606586819991E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5141200801762187     
 Born           1   1.5917963456856317E-002
 Born           2   1.7747904670394517E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0274215639343529     
 Born           1   1.5917963456636038E-002
 Born           2   1.7747904690315492E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5141195599016171     
 Born           1   1.5917963456772408E-002
 Born           2   1.7747904681275394E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5141208921582177     
 Born           1   1.7356755354762100E-002
 Born           2   2.0101606581841077E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.010291225285112     
 Born           1   1.2243877091953393E-002
 Born           2   9.9591736398531698E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1291340048966410     
 Born           1   1.7502268995637262E-002
 Born           2   2.0355541692216613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839309178535451     
 Born           1   1.6052678724503226E-002
 Born           2   1.7972521601506551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839304028147788     
 Born           1   1.6052678724457332E-002
 Born           2   1.7972521603811897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670511081749105     
 Born           1   1.6052678724448658E-002
 Born           2   1.7972521608402507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839317202743181     
 Born           1   1.7502268995669815E-002
 Born           2   2.0355541681060803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670489878238122     
 Born           1   1.6052678724366803E-002
 Born           2   1.7972521601137567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670511082488122     
 Born           1   1.6052678724476299E-002
 Born           2   1.7972521590722528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670489874422925     
 Born           1   1.7502268995704357E-002
 Born           2   2.0355541673247239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839309179584732     
 Born           1   1.6052678724600294E-002
 Born           2   1.7972521585185951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670511083244051     
 Born           1   1.6052678724399586E-002
 Born           2   1.7972521580191631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839304035974186     
 Born           1   1.6052678724516309E-002
 Born           2   1.7972521599019148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839317203828024     
 Born           1   1.7502268995736578E-002
 Born           2   2.0355541675810188E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6585392249924     
 Born           1   1.2243877091953393E-002
 Born           2   9.9591736398531698E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5150424393473401     
 Born           1   1.7502268995637262E-002
 Born           2   2.0355541692216613E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4839309178535451     
 Born           1   1.6052678724503226E-002
 Born           2   1.7972521601506551E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4839304028147788     
 Born           1   1.6052678724457332E-002
 Born           2   1.7972521603811897E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9670511081749105     
 Born           1   1.6052678724448658E-002
 Born           2   1.7972521608402507E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4839317202743181     
 Born           1   1.7502268995669815E-002
 Born           2   2.0355541681060803E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9670489878238122     
 Born           1   1.6052678724366803E-002
 Born           2   1.7972521601137567E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9670511082488122     
 Born           1   1.6052678724476299E-002
 Born           2   1.7972521590722528E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9670489874422925     
 Born           1   1.7502268995704357E-002
 Born           2   2.0355541673247239E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4839309179584732     
 Born           1   1.6052678724600294E-002
 Born           2   1.7972521585185951E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9670511083244051     
 Born           1   1.6052678724399586E-002
 Born           2   1.7972521580191631E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4839304035974186     
 Born           1   1.6052678724516309E-002
 Born           2   1.7972521599019148E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4839317203828024     
 Born           1   1.7502268995736578E-002
 Born           2   2.0355541675810188E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.221695187851294     
 Born           1   1.2383791525042142E-002
 Born           2   1.0120534501057932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2082417962827359     
 Born           1   1.7685552371518674E-002
 Born           2   2.0671466037322752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493667990390615     
 Born           1   1.6222300844096066E-002
 Born           2   1.8251964238897002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493662907740634     
 Born           1   1.6222300844022396E-002
 Born           2   1.8251964257489070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979318721712364     
 Born           1   1.6222300844025275E-002
 Born           2   1.8251964237247056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493675905163768     
 Born           1   1.7685552371534775E-002
 Born           2   2.0671466061461511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979297804859376     
 Born           1   1.6222300843947685E-002
 Born           2   1.8251964242099559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979318722442029     
 Born           1   1.6222300844060310E-002
 Born           2   1.8251964248269411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979297801103137     
 Born           1   1.7685552371573970E-002
 Born           2   2.0671466024755745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493667991426764     
 Born           1   1.6222300844167755E-002
 Born           2   1.8251964259540028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979318723188490     
 Born           1   1.6222300843982389E-002
 Born           2   1.8251964264029879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493662915469812     
 Born           1   1.6222300844089269E-002
 Born           2   1.8251964237755601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493675906234893     
 Born           1   1.7685552371585162E-002
 Born           2   2.0671466039155826E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9030373484809     
 Born           1   1.2383791525042142E-002
 Born           2   1.0120534501057932E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5911758466371975     
 Born           1   1.7685552371518674E-002
 Born           2   2.0671466037322752E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4493667990390615     
 Born           1   1.6222300844096066E-002
 Born           2   1.8251964238897002E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4493662907740634     
 Born           1   1.6222300844022396E-002
 Born           2   1.8251964257489070E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8979318721712364     
 Born           1   1.6222300844025275E-002
 Born           2   1.8251964237247056E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4493675905163768     
 Born           1   1.7685552371534775E-002
 Born           2   2.0671466061461511E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8979297804859376     
 Born           1   1.6222300843947685E-002
 Born           2   1.8251964242099559E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8979318722442029     
 Born           1   1.6222300844060310E-002
 Born           2   1.8251964248269411E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8979297801103137     
 Born           1   1.7685552371573970E-002
 Born           2   2.0671466024755745E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4493667991426764     
 Born           1   1.6222300844167755E-002
 Born           2   1.8251964259540028E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8979318723188490     
 Born           1   1.6222300843982389E-002
 Born           2   1.8251964264029879E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4493662915469812     
 Born           1   1.6222300844089269E-002
 Born           2   1.8251964237755601E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4493675906234893     
 Born           1   1.7685552371585162E-002
 Born           2   2.0671466039155826E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.125145656950277     
 Born           1   1.2556168062759531E-002
 Born           2   1.0317316964339642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3051641278943880     
 Born           1   1.7912037976080333E-002
 Born           2   2.1056887367566826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110558340941042     
 Born           1   1.6431828849049018E-002
 Born           2   1.8592870310897701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110553333305575     
 Born           1   1.6431828848984146E-002
 Born           2   1.8592870303128031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213199095551253     
 Born           1   1.6431828848990353E-002
 Born           2   1.8592870303368290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110566134408402     
 Born           1   1.7912037976127931E-002
 Born           2   2.1056887373732769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213178496381461     
 Born           1   1.6431828848908391E-002
 Born           2   1.8592870289159973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213199096270616     
 Born           1   1.6431828849012817E-002
 Born           2   1.8592870311704714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213178492690369     
 Born           1   1.7912037976155874E-002
 Born           2   2.1056887364983488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110558341962673     
 Born           1   1.6431828849121349E-002
 Born           2   1.8592870324678294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213199097006711     
 Born           1   1.6431828848963114E-002
 Born           2   1.8592870304441718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110553340927283     
 Born           1   1.6431828849077575E-002
 Born           2   1.8592870303581956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110566135464482     
 Born           1   1.7912037976155863E-002
 Born           2   2.1056887389954212E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0763265997673     
 Born           1   1.2556168062759531E-002
 Born           2   1.0317316964339642E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6845934023975957     
 Born           1   1.7912037976080333E-002
 Born           2   2.1056887367566826E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4110558340941042     
 Born           1   1.6431828849049018E-002
 Born           2   1.8592870310897701E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4110553333305575     
 Born           1   1.6431828848984146E-002
 Born           2   1.8592870303128031E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8213199095551253     
 Born           1   1.6431828848990353E-002
 Born           2   1.8592870303368290E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4110566134408402     
 Born           1   1.7912037976127931E-002
 Born           2   2.1056887373732769E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8213178496381461     
 Born           1   1.6431828848908391E-002
 Born           2   1.8592870289159973E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8213199096270616     
 Born           1   1.6431828849012817E-002
 Born           2   1.8592870311704714E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8213178492690369     
 Born           1   1.7912037976155874E-002
 Born           2   2.1056887364983488E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4110558341962673     
 Born           1   1.6431828849121349E-002
 Born           2   1.8592870324678294E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8213199097006711     
 Born           1   1.6431828848963114E-002
 Born           2   1.8592870304441718E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4110553340927283     
 Born           1   1.6431828849077575E-002
 Born           2   1.8592870303581956E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4110566135464482     
 Born           1   1.7912037976155863E-002
 Born           2   2.1056887389954212E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.718564629647130     
 Born           1   1.2765692460391163E-002
 Born           2   1.0554089201282646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4221609059391005     
 Born           1   1.8188144217414097E-002
 Born           2   2.1520796126675856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696498738841414     
 Born           1   1.6687170746623143E-002
 Born           2   1.9003188783917590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696493812204373     
 Born           1   1.6687170746558420E-002
 Born           2   1.9003188757569404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385187495353174     
 Born           1   1.6687170746587564E-002
 Born           2   1.9003188770933791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696506401196764     
 Born           1   1.8188144217444895E-002
 Born           2   2.1520796117770280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385167239468053     
 Born           1   1.6687170746519864E-002
 Born           2   1.9003188754975714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385187496061469     
 Born           1   1.6687170746594471E-002
 Born           2   1.9003188761755983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385167235847145     
 Born           1   1.8188144217483739E-002
 Born           2   2.1520796151638591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696498739847378     
 Born           1   1.6687170746696442E-002
 Born           2   1.9003188781544739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385187496786312     
 Born           1   1.6687170746545410E-002
 Born           2   1.9003188750141369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696493819710072     
 Born           1   1.6687170746688629E-002
 Born           2   1.9003188754810770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696506402236612     
 Born           1   1.8188144217486674E-002
 Born           2   2.1520796153953196E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4915746148861     
 Born           1   1.2765692460391163E-002
 Born           2   1.0554089201282646E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7974850954791384     
 Born           1   1.8188144217414097E-002
 Born           2   2.1520796126675856E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3696498738841414     
 Born           1   1.6687170746623143E-002
 Born           2   1.9003188783917590E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3696493812204373     
 Born           1   1.6687170746558420E-002
 Born           2   1.9003188757569404E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7385187495353174     
 Born           1   1.6687170746587564E-002
 Born           2   1.9003188770933791E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3696506401196764     
 Born           1   1.8188144217444895E-002
 Born           2   2.1520796117770280E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7385167239468053     
 Born           1   1.6687170746519864E-002
 Born           2   1.9003188754975714E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7385187496061469     
 Born           1   1.6687170746594471E-002
 Born           2   1.9003188761755983E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7385167235847145     
 Born           1   1.8188144217483739E-002
 Born           2   2.1520796151638591E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3696498739847378     
 Born           1   1.6687170746696442E-002
 Born           2   1.9003188781544739E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7385187496786312     
 Born           1   1.6687170746545410E-002
 Born           2   1.9003188750141369E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3696493819710072     
 Born           1   1.6687170746688629E-002
 Born           2   1.9003188754810770E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3696506402236612     
 Born           1   1.8188144217486674E-002
 Born           2   2.1520796153953196E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.026915210933293     
 Born           1   1.3017783424451344E-002
 Born           2   1.0836208343783336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5615984106943142     
 Born           1   1.8521271947383285E-002
 Born           2   2.2073722093849135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257814639093950     
 Born           1   1.6995141190268747E-002
 Born           2   1.9492230042424270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257809798197528     
 Born           1   1.6995141190178951E-002
 Born           2   1.9492230029547669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6507933183302628     
 Born           1   1.6995141190248066E-002
 Born           2   1.9492230042465951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257822162540083     
 Born           1   1.8521271947422435E-002
 Born           2   2.2073722088624453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6507913291043357     
 Born           1   1.6995141190171016E-002
 Born           2   1.9492230044575178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6507933183999208     
 Born           1   1.6995141190216105E-002
 Born           2   1.9492230056582077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6507913287496532     
 Born           1   1.8521271947445381E-002
 Born           2   2.2073722107421171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257814640083403     
 Born           1   1.6995141190356687E-002
 Born           2   1.9492230038556575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6507933184712273     
 Born           1   1.6995141190213798E-002
 Born           2   1.9492230041123810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257809805580787     
 Born           1   1.6995141190360597E-002
 Born           2   1.9492230046746734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257822163562722     
 Born           1   1.8521271947474046E-002
 Born           2   2.2073722112252166E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4730665292069     
 Born           1   1.3017783424451344E-002
 Born           2   1.0836208343783336E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9320957689002993     
 Born           1   1.8521271947383285E-002
 Born           2   2.2073722093849135E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3257814639093950     
 Born           1   1.6995141190268747E-002
 Born           2   1.9492230042424270E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3257809798197528     
 Born           1   1.6995141190178951E-002
 Born           2   1.9492230029547669E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6507933183302628     
 Born           1   1.6995141190248066E-002
 Born           2   1.9492230042465951E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3257822162540083     
 Born           1   1.8521271947422435E-002
 Born           2   2.2073722088624453E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6507913291043357     
 Born           1   1.6995141190171016E-002
 Born           2   1.9492230044575178E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6507933183999208     
 Born           1   1.6995141190216105E-002
 Born           2   1.9492230056582077E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6507913287496532     
 Born           1   1.8521271947445381E-002
 Born           2   2.2073722107421171E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3257814640083403     
 Born           1   1.6995141190356687E-002
 Born           2   1.9492230038556575E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6507933184712273     
 Born           1   1.6995141190213798E-002
 Born           2   1.9492230041123810E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3257809805580787     
 Born           1   1.6995141190360597E-002
 Born           2   1.9492230046746734E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3257822163562722     
 Born           1   1.8521271947474046E-002
 Born           2   2.2073722112252166E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.108843564643923     
 Born           1   1.3318541649780942E-002
 Born           2   1.1169807199231816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7256030802921387     
 Born           1   1.8919729474456286E-002
 Born           2   2.2727706368051071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800039830511012     
 Born           1   1.7363393533976975E-002
 Born           2   2.0070641645171172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800035079037686     
 Born           1   1.7363393533916759E-002
 Born           2   2.0070641649530596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592502357022120     
 Born           1   1.7363393533998739E-002
 Born           2   2.0070641647593510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800047209017453     
 Born           1   1.8919729474474237E-002
 Born           2   2.2727706376682222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592482844135604     
 Born           1   1.7363393533919660E-002
 Born           2   2.0070641634429937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592502357706461     
 Born           1   1.7363393533955388E-002
 Born           2   2.0070641628077549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592482840665651     
 Born           1   1.8919729474539466E-002
 Born           2   2.2727706349650002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800039831483185     
 Born           1   1.7363393534058007E-002
 Born           2   2.0070641668369639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592502358407110     
 Born           1   1.7363393533979879E-002
 Born           2   2.0070641644476483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800035086293322     
 Born           1   1.7363393534116284E-002
 Born           2   2.0070641643993169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800047210022183     
 Born           1   1.8919729474561744E-002
 Born           2   2.2727706367065325E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.34238816340689     
 Born           1   1.3318541649780942E-002
 Born           2   1.1169807199231816E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0903515946114828     
 Born           1   1.8919729474456286E-002
 Born           2   2.2727706368051071E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2800039830511012     
 Born           1   1.7363393533976975E-002
 Born           2   2.0070641645171172E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2800035079037686     
 Born           1   1.7363393533916759E-002
 Born           2   2.0070641649530596E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5592502357022120     
 Born           1   1.7363393533998739E-002
 Born           2   2.0070641647593510E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2800047209017453     
 Born           1   1.8919729474474237E-002
 Born           2   2.2727706376682222E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5592482844135604     
 Born           1   1.7363393533919660E-002
 Born           2   2.0070641634429937E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5592502357706461     
 Born           1   1.7363393533955388E-002
 Born           2   2.0070641628077549E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5592482840665651     
 Born           1   1.8919729474539466E-002
 Born           2   2.2727706349650002E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2800039831483185     
 Born           1   1.7363393534058007E-002
 Born           2   2.0070641668369639E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5592502358407110     
 Born           1   1.7363393533979879E-002
 Born           2   2.0070641644476483E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2800035086293322     
 Born           1   1.7363393534116284E-002
 Born           2   2.0070641643993169E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2800047210022183     
 Born           1   1.8919729474561744E-002
 Born           2   2.2727706367065325E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.064323220265518     
 Born           1   1.3674593858928193E-002
 Born           2   1.1561688906602237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9153685016544610     
 Born           1   1.9392517901525481E-002
 Born           2   2.3496097133051731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327068310145788     
 Born           1   1.7800223569433171E-002
 Born           2   2.0750228006162771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327063651088341     
 Born           1   1.7800223569351445E-002
 Born           2   2.0750228016698197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646682178173256     
 Born           1   1.7800223569478680E-002
 Born           2   2.0750228001133157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327075538943859     
 Born           1   1.9392517901567961E-002
 Born           2   2.3496097143560469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646663057192217     
 Born           1   1.7800223569394352E-002
 Born           2   2.0750228008992789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646682178844967     
 Born           1   1.7800223569385338E-002
 Born           2   2.0750228012527990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646663053801730     
 Born           1   1.9392517901606319E-002
 Born           2   2.3496097119702312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327068311100149     
 Born           1   1.7800223569542271E-002
 Born           2   2.0750228025983664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646682179532835     
 Born           1   1.7800223569425323E-002
 Born           2   2.0750228018028934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327063658211941     
 Born           1   1.7800223569563980E-002
 Born           2   2.0750228029270989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327075539930066     
 Born           1   1.9392517901643199E-002
 Born           2   2.3496097125259634E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.40023448980082     
 Born           1   1.3674593858928193E-002
 Born           2   1.1561688906602237E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2731291336686166     
 Born           1   1.9392517901525481E-002
 Born           2   2.3496097133051731E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2327068310145788     
 Born           1   1.7800223569433171E-002
 Born           2   2.0750228006162771E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2327063651088341     
 Born           1   1.7800223569351445E-002
 Born           2   2.0750228016698197E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4646682178173256     
 Born           1   1.7800223569478680E-002
 Born           2   2.0750228001133157E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2327075538943859     
 Born           1   1.9392517901567961E-002
 Born           2   2.3496097143560469E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4646663057192217     
 Born           1   1.7800223569394352E-002
 Born           2   2.0750228008992789E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4646682178844967     
 Born           1   1.7800223569385338E-002
 Born           2   2.0750228012527990E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4646663053801730     
 Born           1   1.9392517901606319E-002
 Born           2   2.3496097119702312E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2327068311100149     
 Born           1   1.7800223569542271E-002
 Born           2   2.0750228025983664E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4646682179532835     
 Born           1   1.7800223569425323E-002
 Born           2   2.0750228018028934E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2327063658211941     
 Born           1   1.7800223569563980E-002
 Born           2   2.0750228029270989E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2327075539930066     
 Born           1   1.9392517901643199E-002
 Born           2   2.3496097125259634E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.037995155938621     
 Born           1   1.4092744352330624E-002
 Born           2   1.2019046247637945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1298757677732105     
 Born           1   1.9948862340493631E-002
 Born           2   2.4393011260283703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259137886951210     
 Born           1   1.8314139623124871E-002
 Born           2   2.1543475228062503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1839968697525651     
 Born           1   1.8314139623064652E-002
 Born           2   2.1543475195392449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4583935117157756     
 Born           1   1.8314139623221492E-002
 Born           2   2.1543475209748678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2324797832060232     
 Born           1   1.9948862340532614E-002
 Born           2   2.4393011276852924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3672600411900424     
 Born           1   1.8314139623147173E-002
 Born           2   2.1543475210667695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4583935117899864     
 Born           1   1.8314139623112922E-002
 Born           2   2.1543475194750330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3672600408592004     
 Born           1   1.9948862340566982E-002
 Born           2   2.4393011282189323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259137888076217     
 Born           1   1.8314139623239550E-002
 Born           2   2.1543475211302892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4583935118713329     
 Born           1   1.8314139623197258E-002
 Born           2   2.1543475187438504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1839968704512476     
 Born           1   1.8314139623316138E-002
 Born           2   2.1543475216896802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2324797833170096     
 Born           1   1.9948862340615915E-002
 Born           2   2.4393011285630435E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.90132357291645     
 Born           1   1.4092744352330624E-002
 Born           2   1.2019046247637945E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4789281083763051     
 Born           1   1.9948862340493631E-002
 Born           2   2.4393011260283703E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2259137886951210     
 Born           1   1.8314139623124871E-002
 Born           2   2.1543475228062503E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1839968697525651     
 Born           1   1.8314139623064652E-002
 Born           2   2.1543475195392449E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4583935117157756     
 Born           1   1.8314139623221492E-002
 Born           2   2.1543475209748678E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2324797832060232     
 Born           1   1.9948862340532614E-002
 Born           2   2.4393011276852924E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3672600411900424     
 Born           1   1.8314139623147173E-002
 Born           2   2.1543475210667695E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4583935117899864     
 Born           1   1.8314139623112922E-002
 Born           2   2.1543475194750330E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3672600408592004     
 Born           1   1.9948862340566982E-002
 Born           2   2.4393011282189323E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2259137888076217     
 Born           1   1.8314139623239550E-002
 Born           2   2.1543475211302892E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4583935118713329     
 Born           1   1.8314139623197258E-002
 Born           2   2.1543475187438504E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1839968704512476     
 Born           1   1.8314139623316138E-002
 Born           2   2.1543475216896802E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2324797833170096     
 Born           1   1.9948862340615915E-002
 Born           2   2.4393011285630435E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.205327563023744     
 Born           1   1.4579293080728969E-002
 Born           2   1.2548869507464347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3637539900882416     
 Born           1   2.0597305507336124E-002
 Born           2   2.5432205117335094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2470470159224369     
 Born           1   1.8913030083949921E-002
 Born           2   2.2462553344837354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1826995817764203     
 Born           1   1.8913030083871397E-002
 Born           2   2.2462553313396494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008411543341262     
 Born           1   1.8913030084096248E-002
 Born           2   2.2462553315478660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2537942097275252     
 Born           1   2.0597305507391504E-002
 Born           2   2.5432205101212320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2663793187831738     
 Born           1   1.8913030084006303E-002
 Born           2   2.2462553324917131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008411544095894     
 Born           1   1.8913030083920947E-002
 Born           2   2.2462553321656742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2663793184609009     
 Born           1   2.0597305507425716E-002
 Born           2   2.5432205102059078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2470470160368738     
 Born           1   1.8913030084090482E-002
 Born           2   2.2462553304428641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008411544924423     
 Born           1   1.8913030084051256E-002
 Born           2   2.2462553330038438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1826995825243376     
 Born           1   1.8913030084222609E-002
 Born           2   2.2462553320085710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2537942098404398     
 Born           1   2.0597305507479714E-002
 Born           2   2.5432205108783849E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.01901922333332     
 Born           1   1.4579293080728969E-002
 Born           2   1.2548869507464347E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7016862317934995     
 Born           1   2.0597305507336124E-002
 Born           2   2.5432205117335094E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2470470159224369     
 Born           1   1.8913030083949921E-002
 Born           2   2.2462553344837354E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1826995817764203     
 Born           1   1.8913030083871397E-002
 Born           2   2.2462553313396494E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5008411543341262     
 Born           1   1.8913030084096248E-002
 Born           2   2.2462553315478660E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2537942097275252     
 Born           1   2.0597305507391504E-002
 Born           2   2.5432205101212320E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2663793187831738     
 Born           1   1.8913030084006303E-002
 Born           2   2.2462553324917131E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5008411544095894     
 Born           1   1.8913030083920947E-002
 Born           2   2.2462553321656742E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2663793184609009     
 Born           1   2.0597305507425716E-002
 Born           2   2.5432205102059078E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2470470160368738     
 Born           1   1.8913030084090482E-002
 Born           2   2.2462553304428641E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5008411544924423     
 Born           1   1.8913030084051256E-002
 Born           2   2.2462553330038438E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1826995825243376     
 Born           1   1.8913030084222609E-002
 Born           2   2.2462553320085710E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2537942098404398     
 Born           1   2.0597305507479714E-002
 Born           2   2.5432205108783849E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.721509409286735     
 Born           1   1.5138808352008639E-002
 Born           2   1.3156834281991780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6042449826738654     
 Born           1   2.1344089134835088E-002
 Born           2   2.6624959387053363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2729962706488278     
 Born           1   1.9602675469698225E-002
 Born           2   2.3517448253880342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2088374374559474     
 Born           1   1.9602675469596910E-002
 Born           2   2.3517448281462012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529482835170416     
 Born           1   1.9602675469875028E-002
 Born           2   2.3517448276650025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2799520983454244     
 Born           1   2.1344089134875673E-002
 Born           2   2.6624959399773111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1602161699056914     
 Born           1   1.9602675469789534E-002
 Born           2   2.3517448264314071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529482835939614     
 Born           1   1.9602675469653223E-002
 Born           2   2.3517448272766172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1602161695925872     
 Born           1   2.1344089134954562E-002
 Born           2   2.6624959396373931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2729962707655100     
 Born           1   1.9602675469796171E-002
 Born           2   2.3517448279660390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529482836785515     
 Born           1   1.9602675469828874E-002
 Born           2   2.3517448291828889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2088374382194926     
 Born           1   1.9602675470012123E-002
 Born           2   2.3517448269365097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2799520984605701     
 Born           1   2.1344089134993558E-002
 Born           2   2.6624959397851417E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.79558952331104     
 Born           1   1.5138808352008639E-002
 Born           2   1.3156834281991780E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9277373877944903     
 Born           1   2.1344089134835088E-002
 Born           2   2.6624959387053363E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2729962706488278     
 Born           1   1.9602675469698225E-002
 Born           2   2.3517448253880342E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2088374374559474     
 Born           1   1.9602675469596910E-002
 Born           2   2.3517448281462012E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5529482835170416     
 Born           1   1.9602675469875028E-002
 Born           2   2.3517448276650025E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2799520983454244     
 Born           1   2.1344089134875673E-002
 Born           2   2.6624959399773111E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1602161699056914     
 Born           1   1.9602675469789534E-002
 Born           2   2.3517448264314071E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5529482835939614     
 Born           1   1.9602675469653223E-002
 Born           2   2.3517448272766172E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1602161695925872     
 Born           1   2.1344089134954562E-002
 Born           2   2.6624959396373931E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2729962707655100     
 Born           1   1.9602675469796171E-002
 Born           2   2.3517448279660390E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5529482836785515     
 Born           1   1.9602675469828874E-002
 Born           2   2.3517448291828889E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2088374382194926     
 Born           1   1.9602675470012123E-002
 Born           2   2.3517448269365097E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2799520984605701     
 Born           1   2.1344089134993558E-002
 Born           2   2.6624959397851417E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.622898298500555     
 Born           1   1.5772072733006310E-002
 Born           2   1.3845383294477389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8282072314148650     
 Born           1   2.2190459555540758E-002
 Born           2   2.7976439654838805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033515226143493     
 Born           1   2.0384269829270621E-002
 Born           2   2.4712745674318919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2393149009536906     
 Born           1   2.0384269829180197E-002
 Born           2   2.4712745653170210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6138944930614390     
 Born           1   2.0384269829507289E-002
 Born           2   2.4712745659384688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105430739465569     
 Born           1   2.2190459555597737E-002
 Born           2   2.7976439650496626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1980322251724136     
 Born           1   2.0384269829429869E-002
 Born           2   2.4712745643827139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6138944931399735     
 Born           1   2.0384269829233637E-002
 Born           2   2.4712745657659387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1980322433452661     
 Born           1   2.2190459555642538E-002
 Born           2   2.7976439658013207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033515227335273     
 Born           1   2.0384269829424720E-002
 Born           2   2.4712745648316905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6138944932264998     
 Born           1   2.0384269829476505E-002
 Born           2   2.4712745667584736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2393149017345091     
 Born           1   2.0384269829660160E-002
 Born           2   2.4712745664730581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105430740641903     
 Born           1   2.2190459555706150E-002
 Born           2   2.7976439658244328E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.07400570514892     
 Born           1   1.5772072733006310E-002
 Born           2   1.3845383294477389E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1329283871676052     
 Born           1   2.2190459555540758E-002
 Born           2   2.7976439654838805E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3033515226143493     
 Born           1   2.0384269829270621E-002
 Born           2   2.4712745674318919E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2393149009536906     
 Born           1   2.0384269829180197E-002
 Born           2   2.4712745653170210E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6138944930614390     
 Born           1   2.0384269829507289E-002
 Born           2   2.4712745659384688E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3105430739465569     
 Born           1   2.2190459555597737E-002
 Born           2   2.7976439650496626E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1980322251724136     
 Born           1   2.0384269829429869E-002
 Born           2   2.4712745643827139E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6138944931399735     
 Born           1   2.0384269829233637E-002
 Born           2   2.4712745657659387E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1980322433452661     
 Born           1   2.2190459555642538E-002
 Born           2   2.7976439658013207E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3033515227335273     
 Born           1   2.0384269829424720E-002
 Born           2   2.4712745648316905E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6138944932264998     
 Born           1   2.0384269829476505E-002
 Born           2   2.4712745667584736E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2393149017345091     
 Born           1   2.0384269829660160E-002
 Born           2   2.4712745664730581E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3105430740641903     
 Born           1   2.2190459555706150E-002
 Born           2   2.7976439658244328E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.849552833569309     
 Born           1   1.6472919732981317E-002
 Born           2   1.4610692536406469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3054148350018044     
 Born           1   2.3128531667057556E-002
 Born           2   2.9479941987923984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3368583481251943     
 Born           1   2.1250613660494553E-002
 Born           2   2.6042546278281961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2729108282250263     
 Born           1   2.1250613660404389E-002
 Born           2   2.6042546253059403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6811675959961940     
 Born           1   2.1250613660803254E-002
 Born           2   2.6042546259164407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3443093742389167     
 Born           1   2.3128531667122136E-002
 Born           2   2.9479941963040954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2635546254583483     
 Born           1   2.1250613660702924E-002
 Born           2   2.6042546260218638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6811675960764241     
 Born           1   2.1250613660459206E-002
 Born           2   2.6042546262185624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2635546440633680     
 Born           1   2.3128531667190498E-002
 Born           2   2.9479941973558691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3368583482470142     
 Born           1   2.1250613660660687E-002
 Born           2   2.6042546282841800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6811675961650048     
 Born           1   2.1250613660758717E-002
 Born           2   2.6042546270615920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2729108290238567     
 Born           1   2.1250613660959983E-002
 Born           2   2.6042546269849521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3443093743591685     
 Born           1   2.3128531667250690E-002
 Born           2   2.9479941966478824E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.41119684764226     
 Born           1   1.6472919732981317E-002
 Born           2   1.4610692536406469E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3054148350018044     
 Born           1   2.3128531667057556E-002
 Born           2   2.9479941987923984E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3368583481251943     
 Born           1   2.1250613660494553E-002
 Born           2   2.6042546278281961E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2729108282250263     
 Born           1   2.1250613660404389E-002
 Born           2   2.6042546253059403E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6811675959961940     
 Born           1   2.1250613660803254E-002
 Born           2   2.6042546259164407E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3443093742389167     
 Born           1   2.3128531667122136E-002
 Born           2   2.9479941963040954E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2635546254583483     
 Born           1   2.1250613660702924E-002
 Born           2   2.6042546260218638E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6811675960764241     
 Born           1   2.1250613660459206E-002
 Born           2   2.6042546262185624E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2635546440633680     
 Born           1   2.3128531667190498E-002
 Born           2   2.9479941973558691E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3368583482470142     
 Born           1   2.1250613660660687E-002
 Born           2   2.6042546282841800E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6811675961650048     
 Born           1   2.1250613660758717E-002
 Born           2   2.6042546270615920E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2729108290238567     
 Born           1   2.1250613660959983E-002
 Born           2   2.6042546269849521E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3443093743591685     
 Born           1   2.3128531667250690E-002
 Born           2   2.9479941966478824E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.124302648917997     
 Born           1   1.7223911438845402E-002
 Born           2   1.5438394258428571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9227548658395657     
 Born           1   2.4135637454805205E-002
 Born           2   3.1108764038157192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710313977121333     
 Born           1   2.2180908138795877E-002
 Born           2   2.7483281475087464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3072026581620233     
 Born           1   2.2180908138703267E-002
 Born           2   2.7483281482790551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7497888632500009     
 Born           1   2.2180908139141604E-002
 Born           2   2.7483281475458760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3787576207031900     
 Born           1   2.4135637454876631E-002
 Born           2   3.1108764026663931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3306248665204556     
 Born           1   2.2180908139046732E-002
 Born           2   2.7483281470410138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7497888633318404     
 Born           1   2.2180908138756950E-002
 Born           2   2.7483281483620993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3306248855961877     
 Born           1   2.4135637454967850E-002
 Born           2   3.1108764010709306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710313978365090     
 Born           1   2.2180908138977138E-002
 Born           2   2.7483281481334502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7497888634224337     
 Born           1   2.2180908139108970E-002
 Born           2   2.7483281472469662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3072026589779284     
 Born           1   2.2180908139310160E-002
 Born           2   2.7483281474553681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3787576208259651     
 Born           1   2.4135637455021442E-002
 Born           2   3.1108764016897891E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.98860748753793     
 Born           1   1.7223911438845402E-002
 Born           2   1.5438394258428571E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9227548658395657     
 Born           1   2.4135637454805205E-002
 Born           2   3.1108764038157192E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3710313977121333     
 Born           1   2.2180908138795877E-002
 Born           2   2.7483281475087464E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3072026581620233     
 Born           1   2.2180908138703267E-002
 Born           2   2.7483281482790551E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7497888632500009     
 Born           1   2.2180908139141604E-002
 Born           2   2.7483281475458760E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3787576207031900     
 Born           1   2.4135637454876631E-002
 Born           2   3.1108764026663931E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3306248665204556     
 Born           1   2.2180908139046732E-002
 Born           2   2.7483281470410138E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7497888633318404     
 Born           1   2.2180908138756950E-002
 Born           2   2.7483281483620993E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3306248855961877     
 Born           1   2.4135637454967850E-002
 Born           2   3.1108764010709306E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3710313978365090     
 Born           1   2.2180908138977138E-002
 Born           2   2.7483281481334502E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7497888634224337     
 Born           1   2.2180908139108970E-002
 Born           2   2.7483281472469662E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3072026589779284     
 Born           1   2.2180908139310160E-002
 Born           2   2.7483281474553681E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3787576208259651     
 Born           1   2.4135637455021442E-002
 Born           2   3.1108764016897891E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.021270559122875     
 Born           1   1.7991564137811670E-002
 Born           2   1.6298603259317807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5886667170760180     
 Born           1   2.5168036219341248E-002
 Born           2   3.2806667619009145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4018066809676468     
 Born           1   2.3134954437732121E-002
 Born           2   2.8985280821271887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3382246622425726     
 Born           1   2.3134954437634546E-002
 Born           2   2.8985280832210135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116157950402965     
 Born           1   2.3134954438110270E-002
 Born           2   2.8985280826398032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4098093049973000     
 Born           1   2.5168036219413464E-002
 Born           2   3.2806667607526604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3917797740462161     
 Born           1   2.3134954437977206E-002
 Born           2   2.8985280835715469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116157951234175     
 Born           1   2.3134954437707727E-002
 Born           2   2.8985280827622832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3917797936088219     
 Born           1   2.5168036219498115E-002
 Born           2   3.2806667600511525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4018066810941523     
 Born           1   2.3134954437905354E-002
 Born           2   2.8985280831558632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116157952157117     
 Born           1   2.3134954438053943E-002
 Born           2   2.8985280827715358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3382246630720407     
 Born           1   2.3134954438265482E-002
 Born           2   2.8985280834579456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4098093051221534     
 Born           1   2.5168036219561069E-002
 Born           2   3.2806667608382392E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.56873800803316     
 Born           1   1.7991564137811670E-002
 Born           2   1.6298603259317807E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5886667170760180     
 Born           1   2.5168036219341248E-002
 Born           2   3.2806667619009145E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4018066809676468     
 Born           1   2.3134954437732121E-002
 Born           2   2.8985280821271887E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3382246622425726     
 Born           1   2.3134954437634546E-002
 Born           2   2.8985280832210135E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8116157950402965     
 Born           1   2.3134954438110270E-002
 Born           2   2.8985280826398032E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4098093049973000     
 Born           1   2.5168036219413464E-002
 Born           2   3.2806667607526604E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3917797740462161     
 Born           1   2.3134954437977206E-002
 Born           2   2.8985280835715469E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8116157951234175     
 Born           1   2.3134954437707727E-002
 Born           2   2.8985280827622832E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3917797936088219     
 Born           1   2.5168036219498115E-002
 Born           2   3.2806667600511525E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4018066810941523     
 Born           1   2.3134954437905354E-002
 Born           2   2.8985280831558632E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8116157952157117     
 Born           1   2.3134954438053943E-002
 Born           2   2.8985280827715358E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3382246630720407     
 Born           1   2.3134954438265482E-002
 Born           2   2.8985280834579456E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4098093051221534     
 Born           1   2.5168036219561069E-002
 Born           2   3.2806667608382392E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.054213211104063     
 Born           1   1.8723364290520531E-002
 Born           2   1.7142258578792855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2614238716840802     
 Born           1   2.6156802836461251E-002
 Born           2   3.4480585822391541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4234902029554819     
 Born           1   2.4049346764628995E-002
 Born           2   3.0466317468572562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3604140562270022     
 Born           1   2.4049346764521091E-002
 Born           2   3.0466317457766664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552384089643432     
 Born           1   2.4049346764962929E-002
 Born           2   3.0466317475922761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4317484403687013     
 Born           1   2.6156802836519756E-002
 Born           2   3.4480585822493124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4365215149815320     
 Born           1   2.4049346764854092E-002
 Born           2   3.0466317467798461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552384090481056     
 Born           1   2.4049346764566510E-002
 Born           2   3.0466317473457329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4365215350111749     
 Born           1   2.6156802836601000E-002
 Born           2   3.4480585808858225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4234902030832188     
 Born           1   2.4049346764792555E-002
 Born           2   3.0466317463862476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552384091414522     
 Born           1   2.4049346764935746E-002
 Born           2   3.0466317455620323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3604140570631258     
 Born           1   2.4049346765140124E-002
 Born           2   3.0466317464118110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4317484404947272     
 Born           1   2.6156802836661473E-002
 Born           2   3.4480585825430648E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.58548266573291     
 Born           1   1.8723364290520531E-002
 Born           2   1.7142258578792855E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2614238716840802     
 Born           1   2.6156802836461251E-002
 Born           2   3.4480585822391541E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4234902029554819     
 Born           1   2.4049346764628995E-002
 Born           2   3.0466317468572562E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3604140562270022     
 Born           1   2.4049346764521091E-002
 Born           2   3.0466317457766664E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8552384089643432     
 Born           1   2.4049346764962929E-002
 Born           2   3.0466317475922761E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4317484403687013     
 Born           1   2.6156802836519756E-002
 Born           2   3.4480585822493124E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4365215149815320     
 Born           1   2.4049346764854092E-002
 Born           2   3.0466317467798461E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8552384090481056     
 Born           1   2.4049346764566510E-002
 Born           2   3.0466317473457329E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4365215350111749     
 Born           1   2.6156802836601000E-002
 Born           2   3.4480585808858225E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4234902030832188     
 Born           1   2.4049346764792555E-002
 Born           2   3.0466317463862476E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8552384091414522     
 Born           1   2.4049346764935746E-002
 Born           2   3.0466317455620323E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3604140570631258     
 Born           1   2.4049346765140124E-002
 Born           2   3.0466317464118110E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4317484404947272     
 Born           1   2.6156802836661473E-002
 Born           2   3.4480585825430648E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.475325193527212     
 Born           1   1.9350689194537009E-002
 Born           2   1.7902742030286268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8768088042200439     
 Born           1   2.7011135629113992E-002
 Born           2   3.6002880527304423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4294003275691436     
 Born           1   2.4840484165112437E-002
 Born           2   3.1813587200853746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672334850535077     
 Born           1   2.4840484164994285E-002
 Born           2   3.1813587204140294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8672654120248886     
 Born           1   2.4840484165386822E-002
 Born           2   3.1813587208709468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4378653699455151     
 Born           1   2.7011135629176633E-002
 Born           2   3.6002880542470832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4524747420151991     
 Born           1   2.4840484165268538E-002
 Born           2   3.1813587199746518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8672654121083019     
 Born           1   2.4840484165050660E-002
 Born           2   3.1813587201855935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4524747624424874     
 Born           1   2.7011135629255893E-002
 Born           2   3.6002880540154773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4294003276967109     
 Born           1   2.4840484165290642E-002
 Born           2   3.1813587212483745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8672654122016770     
 Born           1   2.4840484165330353E-002
 Born           2   3.1813587198608620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672334858857433     
 Born           1   2.4840484165565009E-002
 Born           2   3.1813587210216136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4378653700712896     
 Born           1   2.7011135629331266E-002
 Born           2   3.6002880536560914E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.46776725462803     
 Born           1   1.9350689194537009E-002
 Born           2   1.7902742030286268E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8768088042200439     
 Born           1   2.7011135629113992E-002
 Born           2   3.6002880527304423E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4294003275691436     
 Born           1   2.4840484165112437E-002
 Born           2   3.1813587200853746E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3672334850535077     
 Born           1   2.4840484164994285E-002
 Born           2   3.1813587204140294E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8672654120248886     
 Born           1   2.4840484165386822E-002
 Born           2   3.1813587208709468E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4378653699455151     
 Born           1   2.7011135629176633E-002
 Born           2   3.6002880542470832E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4524747420151991     
 Born           1   2.4840484165268538E-002
 Born           2   3.1813587199746518E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8672654121083019     
 Born           1   2.4840484165050660E-002
 Born           2   3.1813587201855935E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4524747624424874     
 Born           1   2.7011135629255893E-002
 Born           2   3.6002880540154773E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4294003276967109     
 Born           1   2.4840484165290642E-002
 Born           2   3.1813587212483745E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8672654122016770     
 Born           1   2.4840484165330353E-002
 Born           2   3.1813587198608620E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3672334858857433     
 Born           1   2.4840484165565009E-002
 Born           2   3.1813587210216136E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4378653700712896     
 Born           1   2.7011135629331266E-002
 Born           2   3.6002880536560914E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.282882893020492     
 Born           1   1.9801813540574205E-002
 Born           2   1.8507185563036302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3584770376189237     
 Born           1   2.7634642695650646E-002
 Born           2   3.7231618109288033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4135076073485684     
 Born           1   2.5419528404355483E-002
 Born           2   3.2901609549544217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3527685415742261     
 Born           1   2.5419528404223051E-002
 Born           2   3.2901609539089120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356093274457326     
 Born           1   2.5419528404499694E-002
 Born           2   3.2901609545462325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4221020633728170     
 Born           1   2.7634642695694801E-002
 Born           2   3.7231618108376375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4283868237831578     
 Born           1   2.5419528404372879E-002
 Born           2   3.2901609534250536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356093275275525     
 Born           1   2.5419528404276824E-002
 Born           2   3.2901609549724865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4283868444817500     
 Born           1   2.7634642695771282E-002
 Born           2   3.7231618103383116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4135076074741901     
 Born           1   2.5419528404510578E-002
 Born           2   3.2901609540889661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356093276196477     
 Born           1   2.5419528404421254E-002
 Born           2   3.2901609536430941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3527685423894709     
 Born           1   2.5419528404674385E-002
 Born           2   3.2901609534606601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4221020634965353     
 Born           1   2.7634642695821662E-002
 Born           2   3.7231618099256893E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.21992824149083     
 Born           1   1.9801813540574205E-002
 Born           2   1.8507185563036302E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3584770376189237     
 Born           1   2.7634642695650646E-002
 Born           2   3.7231618109288033E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4135076073485684     
 Born           1   2.5419528404355483E-002
 Born           2   3.2901609549544217E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3527685415742261     
 Born           1   2.5419528404223051E-002
 Born           2   3.2901609539089120E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8356093274457326     
 Born           1   2.5419528404499694E-002
 Born           2   3.2901609545462325E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4221020633728170     
 Born           1   2.7634642695694801E-002
 Born           2   3.7231618108376375E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4283868237831578     
 Born           1   2.5419528404372879E-002
 Born           2   3.2901609534250536E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8356093275275525     
 Born           1   2.5419528404276824E-002
 Born           2   3.2901609549724865E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4283868444817500     
 Born           1   2.7634642695771282E-002
 Born           2   3.7231618103383116E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4135076074741901     
 Born           1   2.5419528404510578E-002
 Born           2   3.2901609540889661E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8356093276196477     
 Born           1   2.5419528404421254E-002
 Born           2   3.2901609536430941E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3527685423894709     
 Born           1   2.5419528404674385E-002
 Born           2   3.2901609534606601E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4221020634965353     
 Born           1   2.7634642695821662E-002
 Born           2   3.7231618099256893E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.533326862684220     
 Born           1   2.0024256312884483E-002
 Born           2   1.8897576790314003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6420670390599348     
 Born           1   2.7954288355589687E-002
 Born           2   3.8049989207438931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3727877115517946     
 Born           1   2.5719037046455857E-002
 Born           2   3.3627057552927954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3140260629788458     
 Born           1   2.5719037046316780E-002
 Born           2   3.3627057555262858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542014736839056     
 Born           1   2.5719037046406712E-002
 Born           2   3.3627057546936416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3814141676265286     
 Born           1   2.7954288355641031E-002
 Born           2   3.8049989204995912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3584659843199365     
 Born           1   2.5719037046261883E-002
 Born           2   3.3627057555367063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542014737628771     
 Born           1   2.5719037046343606E-002
 Born           2   3.3627057559157739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3584660051136010     
 Born           1   2.7954288355690683E-002
 Born           2   3.8049989205131681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3727877116736247     
 Born           1   2.5719037046605872E-002
 Born           2   3.3627057550402373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542014738523406     
 Born           1   2.5719037046332840E-002
 Born           2   3.3627057544834059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3140260637639241     
 Born           1   2.5719037046559371E-002
 Born           2   3.3627057536426993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3814141677463483     
 Born           1   2.7954288355723320E-002
 Born           2   3.8049989210097964E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.07167327777802     
 Born           1   2.0024256312884483E-002
 Born           2   1.8897576790314003E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6420670390599348     
 Born           1   2.7954288355589687E-002
 Born           2   3.8049989207438931E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3727877115517946     
 Born           1   2.5719037046455857E-002
 Born           2   3.3627057552927954E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3140260629788458     
 Born           1   2.5719037046316780E-002
 Born           2   3.3627057555262858E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7542014736839056     
 Born           1   2.5719037046406712E-002
 Born           2   3.3627057546936416E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3814141676265286     
 Born           1   2.7954288355641031E-002
 Born           2   3.8049989204995912E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3584659843199365     
 Born           1   2.5719037046261883E-002
 Born           2   3.3627057555367063E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7542014737628771     
 Born           1   2.5719037046343606E-002
 Born           2   3.3627057559157739E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3584660051136010     
 Born           1   2.7954288355690683E-002
 Born           2   3.8049989205131681E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3727877116736247     
 Born           1   2.5719037046605872E-002
 Born           2   3.3627057550402373E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7542014738523406     
 Born           1   2.5719037046332840E-002
 Born           2   3.3627057544834059E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3140260637639241     
 Born           1   2.5719037046559371E-002
 Born           2   3.3627057536426993E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3814141677463483     
 Born           1   2.7954288355723320E-002
 Born           2   3.8049989210097964E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.658734207726297     
 Born           1   2.0006564780472229E-002
 Born           2   1.9052874648746045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7028236677100583     
 Born           1   2.7949971698913906E-002
 Born           2   3.8409605734465182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3091235371463865     
 Born           1   2.5720220618640575E-002
 Born           2   3.3947035422503735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2527988939971677     
 Born           1   2.5720220618481268E-002
 Born           2   3.3947035428662220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268049985425392     
 Born           1   2.5720220618368775E-002
 Born           2   3.3947035426730477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3176819304189840     
 Born           1   2.7949971698940691E-002
 Born           2   3.8409605731618250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2459255715637099     
 Born           1   2.5720220618219592E-002
 Born           2   3.3947035417708871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268049986176765     
 Born           1   2.5720220618520192E-002
 Born           2   3.3947035423356812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2459255922529593     
 Born           1   2.7949971698982702E-002
 Born           2   3.8409605728697883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3091235372629395     
 Born           1   2.5720220618765971E-002
 Born           2   3.3947035431243184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268049987034034     
 Born           1   2.5720220618243864E-002
 Born           2   3.3947035414734593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2527988947419511     
 Born           1   2.5720220618481924E-002
 Born           2   3.3947035417285531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3176819305334275     
 Born           1   2.7949971699010565E-002
 Born           2   3.8409605732075587E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.78939493034284     
 Born           1   2.0006564780472229E-002
 Born           2   1.9052874648746045E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7028236677100583     
 Born           1   2.7949971698913906E-002
 Born           2   3.8409605734465182E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3091235371463865     
 Born           1   2.5720220618640575E-002
 Born           2   3.3947035422503735E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2527988939971677     
 Born           1   2.5720220618481268E-002
 Born           2   3.3947035428662220E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6268049985425392     
 Born           1   2.5720220618368775E-002
 Born           2   3.3947035426730477E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3176819304189840     
 Born           1   2.7949971698940691E-002
 Born           2   3.8409605731618250E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2459255715637099     
 Born           1   2.5720220618219592E-002
 Born           2   3.3947035417708871E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6268049986176765     
 Born           1   2.5720220618520192E-002
 Born           2   3.3947035423356812E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2459255922529593     
 Born           1   2.7949971698982702E-002
 Born           2   3.8409605728697883E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3091235372629395     
 Born           1   2.5720220618765971E-002
 Born           2   3.3947035431243184E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6268049987034034     
 Born           1   2.5720220618243864E-002
 Born           2   3.3947035414734593E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2527988947419511     
 Born           1   2.5720220618481924E-002
 Born           2   3.3947035417285531E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3176819305334275     
 Born           1   2.7949971699010565E-002
 Born           2   3.8409605732075587E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.701520378309191     
 Born           1   1.9785360784296411E-002
 Born           2   1.8998252437518449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6391878124891743     
 Born           1   2.7666113507464514E-002
 Born           2   3.8351421415581175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2293880610636276     
 Born           1   2.5463675890343006E-002
 Born           2   3.3897600946944758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1757585001845197     
 Born           1   2.5463675890179425E-002
 Born           2   3.3897600958724425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4671833830948939     
 Born           1   2.5463675889862848E-002
 Born           2   3.3897600942916473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2377958524770865     
 Born           1   2.7666113507496252E-002
 Born           2   3.8351421412182093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1032010590604484     
 Born           1   2.5463675889679738E-002
 Born           2   3.3897600957239847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4671833831657208     
 Born           1   2.5463675890209172E-002
 Born           2   3.3897600950399196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1032010794632150     
 Born           1   2.7666113507508371E-002
 Born           2   3.8351421407330417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2293880611741188     
 Born           1   2.5463675890441743E-002
 Born           2   3.3897600952339653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4671833832470940     
 Born           1   2.5463675889701897E-002
 Born           2   3.3897600954404286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1757585008841693     
 Born           1   2.5463675889937778E-002
 Born           2   3.3897600960012938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2377958525853834     
 Born           1   2.7666113507512809E-002
 Born           2   3.8351421415948774E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.32992762134586     
 Born           1   1.9785360784296411E-002
 Born           2   1.8998252437518449E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6391878124891743     
 Born           1   2.7666113507464514E-002
 Born           2   3.8351421415581175E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2293880610636276     
 Born           1   2.5463675890343006E-002
 Born           2   3.3897600946944758E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1757585001845197     
 Born           1   2.5463675890179425E-002
 Born           2   3.3897600958724425E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4671833830948939     
 Born           1   2.5463675889862848E-002
 Born           2   3.3897600942916473E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2377958524770865     
 Born           1   2.7666113507496252E-002
 Born           2   3.8351421412182093E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1032010590604484     
 Born           1   2.5463675889679738E-002
 Born           2   3.3897600957239847E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4671833831657208     
 Born           1   2.5463675890209172E-002
 Born           2   3.3897600950399196E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1032010794632150     
 Born           1   2.7666113507508371E-002
 Born           2   3.8351421407330417E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2293880611741188     
 Born           1   2.5463675890441743E-002
 Born           2   3.3897600952339653E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4671833832470940     
 Born           1   2.5463675889701897E-002
 Born           2   3.3897600954404286E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1757585008841693     
 Born           1   2.5463675889937778E-002
 Born           2   3.3897600960012938E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2377958525853834     
 Born           1   2.7666113507512809E-002
 Born           2   3.8351421415948774E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.267444711068180     
 Born           1   1.9432424717661476E-002
 Born           2   1.8795085622329734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4579030538477262     
 Born           1   2.7196754353013983E-002
 Born           2   3.7989916390690197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1434795775507496     
 Born           1   2.5035737856453796E-002
 Born           2   3.3579823683361750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0925460153940354     
 Born           1   2.5035737856279348E-002
 Born           2   3.3579823684275834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2951654907269923     
 Born           1   2.5035737855760049E-002
 Born           2   3.3579823677660134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1516864998279899     
 Born           1   2.7196754353014461E-002
 Born           2   3.7989916391368833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9483842620617065     
 Born           1   2.5035737855575831E-002
 Born           2   3.3579823678900366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2951654907935479     
 Born           1   2.5035737856293344E-002
 Born           2   3.3579823678233284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9483842820521611     
 Born           1   2.7196754353019440E-002
 Born           2   3.7989916386761258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1434795776551474     
 Born           1   2.5035737856522671E-002
 Born           2   3.3579823681426645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2951654908705423     
 Born           1   2.5035737855594434E-002
 Born           2   3.3579823676345410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0925460160493317     
 Born           1   2.5035737855824081E-002
 Born           2   3.3579823679207012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1516864999301410     
 Born           1   2.7196754353030157E-002
 Born           2   3.7989916379244898E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.98701302118172     
 Born           1   1.9432424717661476E-002
 Born           2   1.8795085622329734E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4579030538477262     
 Born           1   2.7196754353013983E-002
 Born           2   3.7989916390690197E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1434795775507496     
 Born           1   2.5035737856453796E-002
 Born           2   3.3579823683361750E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0925460153940354     
 Born           1   2.5035737856279348E-002
 Born           2   3.3579823684275834E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2951654907269923     
 Born           1   2.5035737855760049E-002
 Born           2   3.3579823677660134E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1516864998279899     
 Born           1   2.7196754353014461E-002
 Born           2   3.7989916391368833E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9483842620617065     
 Born           1   2.5035737855575831E-002
 Born           2   3.3579823678900366E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2951654907935479     
 Born           1   2.5035737856293344E-002
 Born           2   3.3579823678233284E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9483842820521611     
 Born           1   2.7196754353019440E-002
 Born           2   3.7989916386761258E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1434795776551474     
 Born           1   2.5035737856522671E-002
 Born           2   3.3579823681426645E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2951654908705423     
 Born           1   2.5035737855594434E-002
 Born           2   3.3579823676345410E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0925460160493317     
 Born           1   2.5035737855824081E-002
 Born           2   3.3579823679207012E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1516864999301410     
 Born           1   2.7196754353030157E-002
 Born           2   3.7989916379244898E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.233494554081695     
 Born           1   1.9031157268118434E-002
 Born           2   1.8519373754429478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2049644733524332     
 Born           1   2.6654804023902100E-002
 Born           2   3.7472718042744732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0615639694638945     
 Born           1   2.4540207636287583E-002
 Born           2   3.3124115851245613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0130818163843291     
 Born           1   2.4540207636097478E-002
 Born           2   3.3124115852065717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311201728156348     
 Born           1   2.4540207635434300E-002
 Born           2   3.3124115850327307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0695568384830638     
 Born           1   2.6654804023906055E-002
 Born           2   3.7472718034595814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8001581912617826     
 Born           1   2.4540207635252307E-002
 Born           2   3.3124115852945194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311201728783988     
 Born           1   2.4540207636114062E-002
 Born           2   3.3124115849307750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8001582107918601     
 Born           1   2.6654804023887990E-002
 Born           2   3.7472718030801696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0615639695628198     
 Born           1   2.4540207636319679E-002
 Born           2   3.3124115850633045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311201729514453     
 Born           1   2.4540207635255641E-002
 Born           2   3.3124115842537179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0130818170004714     
 Born           1   2.4540207635471666E-002
 Born           2   3.3124115848146536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0695568385797145     
 Born           1   2.6654804023870955E-002
 Born           2   3.7472718034275914E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.55695975684125     
 Born           1   1.9031157268118434E-002
 Born           2   1.8519373754429478E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2049644733524332     
 Born           1   2.6654804023902100E-002
 Born           2   3.7472718042744732E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0615639694638945     
 Born           1   2.4540207636287583E-002
 Born           2   3.3124115851245613E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0130818163843291     
 Born           1   2.4540207636097478E-002
 Born           2   3.3124115852065717E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1311201728156348     
 Born           1   2.4540207635434300E-002
 Born           2   3.3124115850327307E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0695568384830638     
 Born           1   2.6654804023906055E-002
 Born           2   3.7472718034595814E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8001581912617826     
 Born           1   2.4540207635252307E-002
 Born           2   3.3124115852945194E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1311201728783988     
 Born           1   2.4540207636114062E-002
 Born           2   3.3124115849307750E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8001582107918601     
 Born           1   2.6654804023887990E-002
 Born           2   3.7472718030801696E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0615639695628198     
 Born           1   2.4540207636319679E-002
 Born           2   3.3124115850633045E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1311201729514453     
 Born           1   2.4540207635255641E-002
 Born           2   3.3124115842537179E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0130818170004714     
 Born           1   2.4540207635471666E-002
 Born           2   3.3124115848146536E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0695568385797145     
 Born           1   2.6654804023870955E-002
 Born           2   3.7472718034275914E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.420921629675135     
 Born           1   1.8656381934767357E-002
 Born           2   1.8241869783145939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9502995676252404     
 Born           1   2.6143941333043780E-002
 Born           2   3.6940864048012564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9920338726220717     
 Born           1   2.4072477187838424E-002
 Born           2   3.2655108694346673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9455683163513302     
 Born           1   2.4072477187663172E-002
 Born           2   3.2655108696278667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9918659519273096     
 Born           1   2.4072477186889103E-002
 Born           2   3.2655108673237304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9998327532852498     
 Born           1   2.6143941333040370E-002
 Born           2   3.6940864040590278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6740151036886104     
 Born           1   2.4072477186690602E-002
 Born           2   3.2655108678759200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9918659519870370     
 Born           1   2.4072477187668313E-002
 Born           2   3.2655108676405079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6740151227882176     
 Born           1   2.6143941333011882E-002
 Born           2   3.6940864039911534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9920338727165670     
 Born           1   2.4072477187876255E-002
 Born           2   3.2655108682799636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9918659520568784     
 Born           1   2.4072477186684874E-002
 Born           2   3.2655108683102318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9455683169362623     
 Born           1   2.4072477186904383E-002
 Born           2   3.2655108688485144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9998327533774682     
 Born           1   2.6143941332996117E-002
 Born           2   3.6940864043019942E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.93177058122512     
 Born           1   1.8656381934767357E-002
 Born           2   1.8241869783145939E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9502995676252404     
 Born           1   2.6143941333043780E-002
 Born           2   3.6940864048012564E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9920338726220717     
 Born           1   2.4072477187838424E-002
 Born           2   3.2655108694346673E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9455683163513302     
 Born           1   2.4072477187663172E-002
 Born           2   3.2655108696278667E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9918659519273096     
 Born           1   2.4072477186889103E-002
 Born           2   3.2655108673237304E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9998327532852498     
 Born           1   2.6143941333040370E-002
 Born           2   3.6940864040590278E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6740151036886104     
 Born           1   2.4072477186690602E-002
 Born           2   3.2655108678759200E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9918659519870370     
 Born           1   2.4072477187668313E-002
 Born           2   3.2655108676405079E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6740151227882176     
 Born           1   2.6143941333011882E-002
 Born           2   3.6940864039911534E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9920338727165670     
 Born           1   2.4072477187876255E-002
 Born           2   3.2655108682799636E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9918659520568784     
 Born           1   2.4072477186684874E-002
 Born           2   3.2655108683102318E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9455683169362623     
 Born           1   2.4072477186904383E-002
 Born           2   3.2655108688485144E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9998327533774682     
 Born           1   2.6143941332996117E-002
 Born           2   3.6940864043019942E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.404772873094835     
 Born           1   1.8364319095955914E-002
 Born           2   1.8017227093846271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7454396804264221     
 Born           1   2.5743501462033663E-002
 Born           2   3.6505431212592126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9407558090162285     
 Born           1   2.3705585059559969E-002
 Born           2   3.2270980074977556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8957475643735093     
 Born           1   2.3705585059384717E-002
 Born           2   3.2270980062079758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8891609176087067     
 Born           1   2.3705585058523430E-002
 Born           2   3.2270980067348235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9484058103808184     
 Born           1   2.5743501462022832E-002
 Born           2   3.6505431218134507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5808307227051284     
 Born           1   2.3705585058341101E-002
 Born           2   3.2270980067539861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8891609176662754     
 Born           1   2.3705585059378805E-002
 Born           2   3.2270980072344842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5808307414675373     
 Born           1   2.5743501461986489E-002
 Born           2   3.6505431216276063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9407558091075616     
 Born           1   2.3705585059580838E-002
 Born           2   3.2270980067114874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8891609177338173     
 Born           1   2.3705585058330314E-002
 Born           2   3.2270980072671248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8957475649364421     
 Born           1   2.3705585058541274E-002
 Born           2   3.2270980060869646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9484058104698718     
 Born           1   2.5743501461964035E-002
 Born           2   3.6505431213408470E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.14024594486534     
 Born           1   1.8364319095955914E-002
 Born           2   1.8017227093846271E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7454396804264221     
 Born           1   2.5743501462033663E-002
 Born           2   3.6505431212592126E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9407558090162285     
 Born           1   2.3705585059559969E-002
 Born           2   3.2270980074977556E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8957475643735093     
 Born           1   2.3705585059384717E-002
 Born           2   3.2270980062079758E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8891609176087067     
 Born           1   2.3705585058523430E-002
 Born           2   3.2270980067348235E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9484058103808184     
 Born           1   2.5743501462022832E-002
 Born           2   3.6505431218134507E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5808307227051284     
 Born           1   2.3705585058341101E-002
 Born           2   3.2270980067539861E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8891609176662754     
 Born           1   2.3705585059378805E-002
 Born           2   3.2270980072344842E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5808307414675373     
 Born           1   2.5743501461986489E-002
 Born           2   3.6505431216276063E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9407558091075616     
 Born           1   2.3705585059580838E-002
 Born           2   3.2270980067114874E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8891609177338173     
 Born           1   2.3705585058330314E-002
 Born           2   3.2270980072671248E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8957475649364421     
 Born           1   2.3705585058541274E-002
 Born           2   3.2270980060869646E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9484058104698718     
 Born           1   2.5743501461964035E-002
 Born           2   3.6505431213408470E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.487568799598211     
 Born           1   1.8191110758775785E-002
 Born           2   1.7881380795013635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6223289370027700     
 Born           1   2.5505213071262169E-002
 Born           2   3.6240529364193490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9112514152375961     
 Born           1   2.3487178131308212E-002
 Born           2   3.2037245120683725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8670716966866527     
 Born           1   2.3487178131109045E-002
 Born           2   3.2037245130096863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8300644911442081     
 Born           1   2.3487178130216162E-002
 Born           2   3.2037245137225553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9188137934820872     
 Born           1   2.5505213071248437E-002
 Born           2   3.6240529364969738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5271623302520507     
 Born           1   2.3487178130035036E-002
 Born           2   3.2037245123969589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8300644912005852     
 Born           1   2.3487178131107272E-002
 Born           2   3.2037245130730986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5271623488136288     
 Born           1   2.5505213071214766E-002
 Born           2   3.6240529368308979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9112514153271578     
 Born           1   2.3487178131303903E-002
 Born           2   3.2037245124632714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8300644912668420     
 Born           1   2.3487178130022216E-002
 Born           2   3.2037245116497410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8670716972373114     
 Born           1   2.3487178130216162E-002
 Born           2   3.2037245132966075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9188137935693719     
 Born           1   2.5505213071195708E-002
 Born           2   3.6240529360285450E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.61706131357744     
 Born           1   1.8191110758775785E-002
 Born           2   1.7881380795013635E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6223289370027700     
 Born           1   2.5505213071262169E-002
 Born           2   3.6240529364193490E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9112514152375961     
 Born           1   2.3487178131308212E-002
 Born           2   3.2037245120683725E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8670716966866527     
 Born           1   2.3487178131109045E-002
 Born           2   3.2037245130096863E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8300644911442081     
 Born           1   2.3487178130216162E-002
 Born           2   3.2037245137225553E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9188137934820872     
 Born           1   2.5505213071248437E-002
 Born           2   3.6240529364969738E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5271623302520507     
 Born           1   2.3487178130035036E-002
 Born           2   3.2037245123969589E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8300644912005852     
 Born           1   2.3487178131107272E-002
 Born           2   3.2037245130730986E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5271623488136288     
 Born           1   2.5505213071214766E-002
 Born           2   3.6240529368308979E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9112514153271578     
 Born           1   2.3487178131303903E-002
 Born           2   3.2037245124632714E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8300644912668420     
 Born           1   2.3487178130022216E-002
 Born           2   3.2037245116497410E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8670716972373114     
 Born           1   2.3487178130216162E-002
 Born           2   3.2037245132966075E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9188137935693719     
 Born           1   2.5505213071195708E-002
 Born           2   3.6240529360285450E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.290434492608291     
 Born           1   1.7483512565399387E-002
 Born           2   1.7311295711125814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1133171471271481     
 Born           1   2.4526568371971754E-002
 Born           2   3.5119121095219512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7959395193968601     
 Born           1   2.2589713981022309E-002
 Born           2   3.1047521422071498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7549376831367727     
 Born           1   2.2589713980837124E-002
 Born           2   3.1047521415531211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5990861732684016     
 Born           1   2.2589713979824750E-002
 Born           2   3.1047521424854895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8031474324729733     
 Born           1   2.4526568371938097E-002
 Born           2   3.5119121108096845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3170940654728671     
 Born           1   2.2589713979636168E-002
 Born           2   3.1047521410570932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5990861733202748     
 Born           1   2.2589713980829401E-002
 Born           2   3.1047521418962372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3170940832068281     
 Born           1   2.4526568371885514E-002
 Born           2   3.5119121094650610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7959395194797187     
 Born           1   2.2589713981017924E-002
 Born           2   3.1047521413043400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5990861733816577     
 Born           1   2.2589713979609898E-002
 Born           2   3.1047521419755256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7549376836417745     
 Born           1   2.2589713979805737E-002
 Born           2   3.1047521426327635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8031474325535979     
 Born           1   2.4526568371858262E-002
 Born           2   3.5119121097296335E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.29205276037681     
 Born           1   1.7483512565399387E-002
 Born           2   1.7311295711125814E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1133171471271481     
 Born           1   2.4526568371971754E-002
 Born           2   3.5119121095219512E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7959395193968601     
 Born           1   2.2589713981022309E-002
 Born           2   3.1047521422071498E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7549376831367727     
 Born           1   2.2589713980837124E-002
 Born           2   3.1047521415531211E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5990861732684016     
 Born           1   2.2589713979824750E-002
 Born           2   3.1047521424854895E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8031474324729733     
 Born           1   2.4526568371938097E-002
 Born           2   3.5119121108096845E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3170940654728671     
 Born           1   2.2589713979636168E-002
 Born           2   3.1047521410570932E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5990861733202748     
 Born           1   2.2589713980829401E-002
 Born           2   3.1047521418962372E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3170940832068281     
 Born           1   2.4526568371885514E-002
 Born           2   3.5119121094650610E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7959395194797187     
 Born           1   2.2589713981017924E-002
 Born           2   3.1047521413043400E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5990861733816577     
 Born           1   2.2589713979609898E-002
 Born           2   3.1047521419755256E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7549376836417745     
 Born           1   2.2589713979805737E-002
 Born           2   3.1047521426327635E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8031474325535979     
 Born           1   2.4526568371858262E-002
 Born           2   3.5119121097296335E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.81400451934748     
 Born           1   1.4858217248506469E-002
 Born           2   1.5074532059009526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2597594761596449     
 Born           1   2.0846400510853437E-002
 Born           2   3.0631090913623138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4108271462676401     
 Born           1   1.9210995204183789E-002
 Born           2   2.7084496611351241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3799026323591319     
 Born           1   1.9210995204002358E-002
 Born           2   2.7084496608710568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8275653891669128     
 Born           1   1.9210995202837353E-002
 Born           2   2.7084496608749386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4167392389883249     
 Born           1   2.0846400510812192E-002
 Born           2   3.0631090920242132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6126174321951048     
 Born           1   1.9210995202652965E-002
 Born           2   2.7084496606816643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8275653892056134     
 Born           1   1.9210995203983415E-002
 Born           2   2.7084496615118064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6126174467728749     
 Born           1   2.0846400510742307E-002
 Born           2   3.0631090916684681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4108271463304154     
 Born           1   1.9210995204138145E-002
 Born           2   2.7084496614494729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8275653892523547     
 Born           1   1.9210995202615360E-002
 Born           2   2.7084496606454953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3799026327329065     
 Born           1   1.9210995202779718E-002
 Born           2   2.7084496611425522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4167392390491436     
 Born           1   2.0846400510701295E-002
 Born           2   3.0631090917725942E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.39102392240068     
 Born           1   1.4858217248506469E-002
 Born           2   1.5074532059009526E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2597594761596449     
 Born           1   2.0846400510853437E-002
 Born           2   3.0631090913623138E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4108271462676401     
 Born           1   1.9210995204183789E-002
 Born           2   2.7084496611351241E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3799026323591319     
 Born           1   1.9210995204002358E-002
 Born           2   2.7084496608710568E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8275653891669128     
 Born           1   1.9210995202837353E-002
 Born           2   2.7084496608749386E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4167392389883249     
 Born           1   2.0846400510812192E-002
 Born           2   3.0631090920242132E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6126174321951048     
 Born           1   1.9210995202652965E-002
 Born           2   2.7084496606816643E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8275653892056134     
 Born           1   1.9210995203983415E-002
 Born           2   2.7084496615118064E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6126174467728749     
 Born           1   2.0846400510742307E-002
 Born           2   3.0631090916684681E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4108271463304154     
 Born           1   1.9210995204138145E-002
 Born           2   2.7084496614494729E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8275653892523547     
 Born           1   1.9210995202615360E-002
 Born           2   2.7084496606454953E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3799026327329065     
 Born           1   1.9210995202779718E-002
 Born           2   2.7084496611425522E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4167392390491436     
 Born           1   2.0846400510701295E-002
 Born           2   3.0631090917725942E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.097258453698416     
 Born           1   1.2269799801447621E-002
 Born           2   1.2768290564230414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6393785378478984     
 Born           1   1.7174427712587429E-002
 Born           2   2.5927762483993070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0702595834468043     
 Born           1   1.5836602954396827E-002
 Born           2   2.2929789184011967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0476659381461932     
 Born           1   1.5836602954241098E-002
 Born           2   2.2929789186977724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451480801452809     
 Born           1   1.5836602953154453E-002
 Born           2   2.2929789193446748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0748897553432022     
 Born           1   1.7174427712547284E-002
 Born           2   2.5927762482876057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0223849190628576     
 Born           1   1.5836602952998970E-002
 Born           2   2.2929789186389683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451480801739642     
 Born           1   1.5836602954222272E-002
 Born           2   2.2929789186008379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0223849189392764     
 Born           1   1.7174427712477715E-002
 Born           2   2.5927762482645820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0702595834937385     
 Born           1   1.5836602954347554E-002
 Born           2   2.2929789186692816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451480802090441     
 Born           1   1.5836602952959872E-002
 Born           2   2.2929789181647556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0476659384223330     
 Born           1   1.5836602953090480E-002
 Born           2   2.2929789187847115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0748897553885799     
 Born           1   1.7174427712433625E-002
 Born           2   2.5927762482531646E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.61075941641269     
 Born           1   1.2269799801447621E-002
 Born           2   1.2768290564230414E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6393785378478984     
 Born           1   1.7174427712587429E-002
 Born           2   2.5927762483993070E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0702595834468043     
 Born           1   1.5836602954396827E-002
 Born           2   2.2929789184011967E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0476659381461932     
 Born           1   1.5836602954241098E-002
 Born           2   2.2929789186977724E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1451480801452809     
 Born           1   1.5836602953154453E-002
 Born           2   2.2929789193446748E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0748897553432022     
 Born           1   1.7174427712547284E-002
 Born           2   2.5927762482876057E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0223849190628576     
 Born           1   1.5836602952998970E-002
 Born           2   2.2929789186389683E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1451480801739642     
 Born           1   1.5836602954222272E-002
 Born           2   2.2929789186008379E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0223849189392764     
 Born           1   1.7174427712477715E-002
 Born           2   2.5927762482645820E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0702595834937385     
 Born           1   1.5836602954347554E-002
 Born           2   2.2929789186692816E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1451480802090441     
 Born           1   1.5836602952959872E-002
 Born           2   2.2929789181647556E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0476659384223330     
 Born           1   1.5836602953090480E-002
 Born           2   2.2929789187847115E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0748897553885799     
 Born           1   1.7174427712433625E-002
 Born           2   2.5927762482531646E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.682705126189948     
 Born           1   1.2170549232792271E-002
 Born           2   1.2767268481899100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8019761721702432     
 Born           1   1.7030598479826350E-002
 Born           2   2.5934888146693037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0115222951377680     
 Born           1   1.5707318017101821E-002
 Born           2   2.2937398783160059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99074456602466421     
 Born           1   1.5707318016935680E-002
 Born           2   2.2937398784898977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276069657490075     
 Born           1   1.5707318015792796E-002
 Born           2   2.2937398781571777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0160859796492212     
 Born           1   1.7030598479787145E-002
 Born           2   2.5934888160079773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9720353898059781     
 Born           1   1.5707318015627886E-002
 Born           2   2.2937398785956061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276069657758380     
 Born           1   1.5707318016913198E-002
 Born           2   2.2937398784403639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9720353896863805     
 Born           1   1.7030598479711005E-002
 Born           2   2.5934888154924496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0115222951820075     
 Born           1   1.5707318017037515E-002
 Born           2   2.2937398784174594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276069658090492     
 Born           1   1.5707318015584129E-002
 Born           2   2.2937398782177314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99074456628256957     
 Born           1   1.5707318015716839E-002
 Born           2   2.2937398787841051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0160859796919068     
 Born           1   1.7030598479659660E-002
 Born           2   2.5934888152576673E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.01340104400612     
 Born           1   1.2170549232792271E-002
 Born           2   1.2767268481899100E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8019761721702432     
 Born           1   1.7030598479826350E-002
 Born           2   2.5934888146693037E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0115222951377680     
 Born           1   1.5707318017101821E-002
 Born           2   2.2937398783160059E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.99074456602466421     
 Born           1   1.5707318016935680E-002
 Born           2   2.2937398784898977E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0276069657490075     
 Born           1   1.5707318015792796E-002
 Born           2   2.2937398781571777E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0160859796492212     
 Born           1   1.7030598479787145E-002
 Born           2   2.5934888160079773E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9720353898059781     
 Born           1   1.5707318015627886E-002
 Born           2   2.2937398785956061E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0276069657758380     
 Born           1   1.5707318016913198E-002
 Born           2   2.2937398784403639E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9720353896863805     
 Born           1   1.7030598479711005E-002
 Born           2   2.5934888154924496E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0115222951820075     
 Born           1   1.5707318017037515E-002
 Born           2   2.2937398784174594E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0276069658090492     
 Born           1   1.5707318015584129E-002
 Born           2   2.2937398782177314E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.99074456628256957     
 Born           1   1.5707318015716839E-002
 Born           2   2.2937398787841051E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0160859796919068     
 Born           1   1.7030598479659660E-002
 Born           2   2.5934888152576673E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.380571385931340     
 Born           1   1.3117198499905799E-002
 Born           2   1.3813124301047811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8824169710042709     
 Born           1   1.8380897943464390E-002
 Born           2   2.8110075828627920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0309141922880554     
 Born           1   1.6954861727598667E-002
 Born           2   2.4861927026066968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0106527232856735     
 Born           1   1.6954861727421514E-002
 Born           2   2.4861927027572742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668469700359395     
 Born           1   1.6954861726033388E-002
 Born           2   2.4861927025829833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0359339999548431     
 Born           1   1.8380897943408910E-002
 Born           2   2.8110075833053507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9453380914528300     
 Born           1   1.6954861725850378E-002
 Born           2   2.4861927025671428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668469700627070     
 Born           1   1.6954861727390073E-002
 Born           2   2.4861927026764520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9453380913353753     
 Born           1   1.8380897943315093E-002
 Born           2   2.8110075828498720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0309141923329190     
 Born           1   1.6954861727518727E-002
 Born           2   2.4861927027622599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668469700967140     
 Born           1   1.6954861725798492E-002
 Born           2   2.4861927023192128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0106527235425493     
 Born           1   1.6954861725940434E-002
 Born           2   2.4861927024599284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0359339999979849     
 Born           1   1.8380897943260716E-002
 Born           2   2.8110075822903569E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.91889619443810     
 Born           1   1.3117198499905799E-002
 Born           2   1.3813124301047811E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8824169710042709     
 Born           1   1.8380897943464390E-002
 Born           2   2.8110075828627920E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0309141922880554     
 Born           1   1.6954861727598667E-002
 Born           2   2.4861927026066968E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0106527232856735     
 Born           1   1.6954861727421514E-002
 Born           2   2.4861927027572742E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0668469700359395     
 Born           1   1.6954861726033388E-002
 Born           2   2.4861927025829833E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0359339999548431     
 Born           1   1.8380897943408910E-002
 Born           2   2.8110075833053507E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9453380914528300     
 Born           1   1.6954861725850378E-002
 Born           2   2.4861927025671428E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0668469700627070     
 Born           1   1.6954861727390073E-002
 Born           2   2.4861927026764520E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9453380913353753     
 Born           1   1.8380897943315093E-002
 Born           2   2.8110075828498720E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0309141923329190     
 Born           1   1.6954861727518727E-002
 Born           2   2.4861927027622599E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0668469700967140     
 Born           1   1.6954861725798492E-002
 Born           2   2.4861927023192128E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0106527235425493     
 Born           1   1.6954861725940434E-002
 Born           2   2.4861927024599284E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0359339999979849     
 Born           1   1.8380897943260716E-002
 Born           2   2.8110075822903569E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.873174895920080     
 Born           1   1.4127103718370558E-002
 Born           2   1.4925479302315163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1537832299312898     
 Born           1   1.9833485231231587E-002
 Born           2   3.0441289079784777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0534188579563915     
 Born           1   1.8296748627917907E-002
 Born           2   2.6924487341900303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0337037933256263     
 Born           1   1.8296748627715072E-002
 Born           2   2.6924487338129715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123660117735388     
 Born           1   1.8296748626029924E-002
 Born           2   2.6924487336174523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589482083551600     
 Born           1   1.9833485231159572E-002
 Born           2   3.0441289080357243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9770098653724226     
 Born           1   1.8296748625818936E-002
 Born           2   2.6924487335974620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123660118002028     
 Born           1   1.8296748627671625E-002
 Born           2   2.6924487340154236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9770098782660259     
 Born           1   1.9833485231027414E-002
 Born           2   3.0441289078275761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0534188580018633     
 Born           1   1.8296748627799665E-002
 Born           2   2.6924487342554128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123660118350265     
 Born           1   1.8296748625752708E-002
 Born           2   2.6924487337719731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0337037935804345     
 Born           1   1.8296748625913625E-002
 Born           2   2.6924487335555440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589482083987285     
 Born           1   1.9833485230957879E-002
 Born           2   3.0441289079265129E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.79737709634264     
 Born           1   1.4127103718370558E-002
 Born           2   1.4925479302315163E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1537832299312898     
 Born           1   1.9833485231231587E-002
 Born           2   3.0441289079784777E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0534188579563915     
 Born           1   1.8296748627917907E-002
 Born           2   2.6924487341900303E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0337037933256263     
 Born           1   1.8296748627715072E-002
 Born           2   2.6924487338129715E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1123660117735388     
 Born           1   1.8296748626029924E-002
 Born           2   2.6924487336174523E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0589482083551600     
 Born           1   1.9833485231159572E-002
 Born           2   3.0441289080357243E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9770098653724226     
 Born           1   1.8296748625818936E-002
 Born           2   2.6924487335974620E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1123660118002028     
 Born           1   1.8296748627671625E-002
 Born           2   2.6924487340154236E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9770098782660259     
 Born           1   1.9833485231027414E-002
 Born           2   3.0441289078275761E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0534188580018633     
 Born           1   1.8296748627799665E-002
 Born           2   2.6924487342554128E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1123660118350265     
 Born           1   1.8296748625752708E-002
 Born           2   2.6924487337719731E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0337037935804345     
 Born           1   1.8296748625913625E-002
 Born           2   2.6924487335555440E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0589482083987285     
 Born           1   1.9833485230957879E-002
 Born           2   3.0441289079265129E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.137441403769365     
 Born           1   1.5151931976382722E-002
 Born           2   1.6051591987467506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5880845754963211     
 Born           1   2.1321410851051988E-002
 Born           2   3.2821978885581401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0781636575715217     
 Born           1   1.9671144269896620E-002
 Born           2   2.9030822220334595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589939356219475     
 Born           1   1.9671144269666659E-002
 Born           2   2.9030822223609610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1623948566797928     
 Born           1   1.9671144267626992E-002
 Born           2   2.9030822219201187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0842320028684658     
 Born           1   2.1321410850971469E-002
 Born           2   3.2821978886383196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0325472892900365     
 Born           1   1.9671144267389570E-002
 Born           2   2.9030822213163671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1623948567062174     
 Born           1   1.9671144269612643E-002
 Born           2   2.9030822224237306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0325473032114867     
 Born           1   2.1321410850815369E-002
 Born           2   3.2821978887884030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0781636576175100     
 Born           1   1.9671144269742633E-002
 Born           2   2.9030822226698753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1623948567418179     
 Born           1   1.9671144267305887E-002
 Born           2   2.9030822214490701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589939358733251     
 Born           1   1.9671144267454799E-002
 Born           2   2.9030822219452854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0842320029123340     
 Born           1   2.1321410850722932E-002
 Born           2   3.2821978880281537E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.02351393140060     
 Born           1   1.5151931976382722E-002
 Born           2   1.6051591987467506E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5880845754963211     
 Born           1   2.1321410851051988E-002
 Born           2   3.2821978885581401E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0781636575715217     
 Born           1   1.9671144269896620E-002
 Born           2   2.9030822220334595E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0589939356219475     
 Born           1   1.9671144269666659E-002
 Born           2   2.9030822223609610E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1623948566797928     
 Born           1   1.9671144267626992E-002
 Born           2   2.9030822219201187E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0842320028684658     
 Born           1   2.1321410850971469E-002
 Born           2   3.2821978886383196E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0325472892900365     
 Born           1   1.9671144267389570E-002
 Born           2   2.9030822213163671E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1623948567062174     
 Born           1   1.9671144269612643E-002
 Born           2   2.9030822224237306E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0325473032114867     
 Born           1   2.1321410850815369E-002
 Born           2   3.2821978887884030E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0781636576175100     
 Born           1   1.9671144269742633E-002
 Born           2   2.9030822226698753E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1623948567418179     
 Born           1   1.9671144267305887E-002
 Born           2   2.9030822214490701E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0589939358733251     
 Born           1   1.9671144267454799E-002
 Born           2   2.9030822219452854E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0842320029123340     
 Born           1   2.1321410850722932E-002
 Born           2   3.2821978880281537E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.840092083228114     
 Born           1   1.6106855507406311E-002
 Born           2   1.7099066014629866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.066410514027487     
 Born           1   2.2721882756079999E-002
 Born           2   3.5057498099067621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1030105281681675     
 Born           1   2.0964656414665436E-002
 Born           2   3.1008727361804174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0843344084385613     
 Born           1   2.0964656414415056E-002
 Born           2   3.1008727358497676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126090435688552     
 Born           1   2.0964656411990922E-002
 Born           2   3.1008727346804854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1095990135311564     
 Born           1   2.2721882755969577E-002
 Born           2   3.5057498099964344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0878097320939144     
 Born           1   2.0964656411718918E-002
 Born           2   3.1008727352452070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126090435949490     
 Born           1   2.0964656414343839E-002
 Born           2   3.1008727359369795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0878097470282637     
 Born           1   2.2721882755786130E-002
 Born           2   3.5057498093673979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1030105282145053     
 Born           1   2.0964656414472073E-002
 Born           2   3.1008727363765869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126090436311565     
 Born           1   2.0964656411621763E-002
 Born           2   3.1008727349756540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0843344086852100     
 Born           1   2.0964656411782048E-002
 Born           2   3.1008727349461183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1095990135751377     
 Born           1   2.2721882755674095E-002
 Born           2   3.5057498097121959E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.75076111274046     
 Born           1   1.6106855507406311E-002
 Born           2   1.7099066014629866E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.066410514027487     
 Born           1   2.2721882756079999E-002
 Born           2   3.5057498099067621E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1030105281681675     
 Born           1   2.0964656414665436E-002
 Born           2   3.1008727361804174E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0843344084385613     
 Born           1   2.0964656414415056E-002
 Born           2   3.1008727358497676E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2126090435688552     
 Born           1   2.0964656411990922E-002
 Born           2   3.1008727346804854E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1095990135311564     
 Born           1   2.2721882755969577E-002
 Born           2   3.5057498099964344E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0878097320939144     
 Born           1   2.0964656411718918E-002
 Born           2   3.1008727352452070E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2126090435949490     
 Born           1   2.0964656414343839E-002
 Born           2   3.1008727359369795E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0878097470282637     
 Born           1   2.2721882755786130E-002
 Born           2   3.5057498093673979E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1030105282145053     
 Born           1   2.0964656414472073E-002
 Born           2   3.1008727363765869E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2126090436311565     
 Born           1   2.0964656411621763E-002
 Born           2   3.1008727349756540E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0843344086852100     
 Born           1   2.0964656411782048E-002
 Born           2   3.1008727349461183E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1095990135751377     
 Born           1   2.2721882755674095E-002
 Born           2   3.5057498097121959E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.232844345275950     
 Born           1   1.6870817858147171E-002
 Born           2   1.7936079715711140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.375993012396405     
 Born           1   2.3853819581718144E-002
 Born           2   3.6861245315520059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1243193879734179     
 Born           1   2.2010077733292745E-002
 Born           2   3.2604631903316790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1060191776172721     
 Born           1   2.2010077733027985E-002
 Born           2   3.2604631902958997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556543249534844     
 Born           1   2.2010077730237859E-002
 Born           2   3.2604631898858964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1313351437691825     
 Born           1   2.3853819581592994E-002
 Born           2   3.6861245318589795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1347636066310156     
 Born           1   2.2010077729954253E-002
 Born           2   3.2604631889354658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556543249791727     
 Born           1   2.2010077732930872E-002
 Born           2   3.2604631900949394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1347636224200506     
 Born           1   2.3853819581375512E-002
 Born           2   3.6861245313941034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1243193880199251     
 Born           1   2.2010077733061663E-002
 Born           2   3.2604631905694391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556543250158274     
 Born           1   2.2010077729823812E-002
 Born           2   3.2604631900436939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1060191778586632     
 Born           1   2.2010077729990554E-002
 Born           2   3.2604631894442792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1313351438131147     
 Born           1   2.3853819581238205E-002
 Born           2   3.6861245311037988E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.83387170495791     
 Born           1   1.6870817858147171E-002
 Born           2   1.7936079715711140E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.375993012396405     
 Born           1   2.3853819581718144E-002
 Born           2   3.6861245315520059E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1243193879734179     
 Born           1   2.2010077733292745E-002
 Born           2   3.2604631903316790E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1060191776172721     
 Born           1   2.2010077733027985E-002
 Born           2   3.2604631902958997E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2556543249534844     
 Born           1   2.2010077730237859E-002
 Born           2   3.2604631898858964E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1313351437691825     
 Born           1   2.3853819581592994E-002
 Born           2   3.6861245318589795E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1347636066310156     
 Born           1   2.2010077729954253E-002
 Born           2   3.2604631889354658E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2556543249791727     
 Born           1   2.2010077732930872E-002
 Born           2   3.2604631900949394E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1347636224200506     
 Born           1   2.3853819581375512E-002
 Born           2   3.6861245313941034E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1243193880199251     
 Born           1   2.2010077733061663E-002
 Born           2   3.2604631905694391E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2556543250158274     
 Born           1   2.2010077729823812E-002
 Born           2   3.2604631900436939E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1060191778586632     
 Born           1   2.2010077729990554E-002
 Born           2   3.2604631894442792E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1313351438131147     
 Born           1   2.3853819581238205E-002
 Born           2   3.6861245311037988E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.174323857281550     
 Born           1   1.7310336327429118E-002
 Born           2   1.8417242644692089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.243284602531576     
 Born           1   2.4512250008818310E-002
 Born           2   3.7909014274061634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1375715600502554     
 Born           1   2.2618148573437479E-002
 Born           2   3.3531680089226242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1194651207509836     
 Born           1   2.2618148573149800E-002
 Born           2   3.3531680091316882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824084509698519     
 Born           1   2.2618148570118887E-002
 Born           2   3.3531680087157015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1448369157053784     
 Born           1   2.4512250008698430E-002
 Born           2   3.7909014271689081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1636000218975200     
 Born           1   2.2618148569832720E-002
 Born           2   3.3531680076757422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824084509952294     
 Born           1   2.2618148573047135E-002
 Born           2   3.3531680085274833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1636000382094416     
 Born           1   2.4512250008443495E-002
 Born           2   3.7909014279330911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1375715600967233     
 Born           1   2.2618148573178436E-002
 Born           2   3.3531680086455563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824084510320048     
 Born           1   2.2618148569670600E-002
 Born           2   3.3531680082272325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1194651209881676     
 Born           1   2.2618148569850356E-002
 Born           2   3.3531680083348470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1448369157491838     
 Born           1   2.4512250008308607E-002
 Born           2   3.7909014265845882E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.38195288059302     
 Born           1   1.7310336327429118E-002
 Born           2   1.8417242644692089E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.243284602531576     
 Born           1   2.4512250008818310E-002
 Born           2   3.7909014274061634E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1375715600502554     
 Born           1   2.2618148573437479E-002
 Born           2   3.3531680089226242E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1194651207509836     
 Born           1   2.2618148573149800E-002
 Born           2   3.3531680091316882E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2824084509698519     
 Born           1   2.2618148570118887E-002
 Born           2   3.3531680087157015E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1448369157053784     
 Born           1   2.4512250008698430E-002
 Born           2   3.7909014271689081E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1636000218975200     
 Born           1   2.2618148569832720E-002
 Born           2   3.3531680076757422E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2824084509952294     
 Born           1   2.2618148573047135E-002
 Born           2   3.3531680085274833E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1636000382094416     
 Born           1   2.4512250008443495E-002
 Born           2   3.7909014279330911E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1375715600967233     
 Born           1   2.2618148573178436E-002
 Born           2   3.3531680086455563E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2824084510320048     
 Born           1   2.2618148569670600E-002
 Born           2   3.3531680082272325E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1194651209881676     
 Born           1   2.2618148569850356E-002
 Born           2   3.3531680083348470E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1448369157491838     
 Born           1   2.4512250008308607E-002
 Born           2   3.7909014265845882E-005
 end RHOVAL
10.11.2023 12:19:39:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:39:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71155575
          p =  0.74930785
          d =  9.54693686
          ns   9.54693686
          -------------------
          TOT 11.00489729
   ==========================
      2   s =  0.70895779
          p =  0.70719795
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259358
   ==========================
      3   s =  0.70895779
          p =  0.70719795
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259359
   ==========================
      4   s =  0.70895779
          p =  0.70719795
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259359
   ==========================
      5   s =  0.70895779
          p =  0.70719795
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259359
   ==========================
      6   s =  0.70895779
          p =  0.70719795
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259358
   ==========================
      7   s =  0.70895779
          p =  0.70719795
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259359
   ==========================
      8   s =  0.70895779
          p =  0.70719795
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259359
   ==========================
      9   s =  0.70895779
          p =  0.70719795
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259358
   ==========================
     10   s =  0.70895779
          p =  0.70719795
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259359
   ==========================
     11   s =  0.70895779
          p =  0.70719795
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259359
   ==========================
     12   s =  0.70895779
          p =  0.70719795
          d =  9.53972606
          ns   9.53972606
          -------------------
          TOT 10.95259359
   ==========================
     13   s =  0.70895779
          p =  0.70719795
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259358

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

10.11.2023 12:19:39:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:39:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:19:39:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:39:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004897
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =     0.004897

  Atom    2 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047406

  Atom    3 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047406

  Atom    4 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047406

  Atom    5 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047406

  Atom    6 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047406

  Atom    7 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047406

  Atom    8 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047406

  Atom    9 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047406

  Atom   10 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047406

  Atom   11 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047406

  Atom   12 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047406

  Atom   13 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047406

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:19:39:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:39:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:39:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:39:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:19:39:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:39:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:39:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:39:  >>>>>>>>>>>>>>>>>>>>> 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 12:19:40:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:40:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:40:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:40:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:40:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:40:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  6.2074D-07
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.5696D-08
      rms-error for atom  2 :v+ + v- =  2.5307D-07
      rms-error non spherical contribution for atom   2 :v+ + v- =  7.9448D-08
      rms-error for atom  3 :v+ + v- =  2.5095D-07
      rms-error non spherical contribution for atom   3 :v+ + v- =  7.9630D-08
      rms-error for atom  4 :v+ + v- =  2.5094D-07
      rms-error non spherical contribution for atom   4 :v+ + v- =  7.9630D-08
      rms-error for atom  5 :v+ + v- =  2.5087D-07
      rms-error non spherical contribution for atom   5 :v+ + v- =  7.9625D-08
      rms-error for atom  6 :v+ + v- =  2.5307D-07
      rms-error non spherical contribution for atom   6 :v+ + v- =  7.9447D-08
      rms-error for atom  7 :v+ + v- =  2.5087D-07
      rms-error non spherical contribution for atom   7 :v+ + v- =  7.9625D-08
      rms-error for atom  8 :v+ + v- =  2.5094D-07
      rms-error non spherical contribution for atom   8 :v+ + v- =  7.9629D-08
      rms-error for atom  9 :v+ + v- =  2.5306D-07
      rms-error non spherical contribution for atom   9 :v+ + v- =  7.9447D-08
      rms-error for atom 10 :v+ + v- =  2.5094D-07
      rms-error non spherical contribution for atom  10 :v+ + v- =  7.9629D-08
      rms-error for atom 11 :v+ + v- =  2.5086D-07
      rms-error non spherical contribution for atom  11 :v+ + v- =  7.9625D-08
      rms-error for atom 12 :v+ + v- =  2.5086D-07
      rms-error non spherical contribution for atom  12 :v+ + v- =  7.9625D-08
      rms-error for atom 13 :v+ + v- =  2.5306D-07
      rms-error non spherical contribution for atom  13 :v+ + v- =  7.9447D-08
      ITERATION  16 average rms-error : v+ + v- =  3.0702D-07
10.11.2023 12:19:40:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:40:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):  16
      amj , ---> j=2, 15
          -3.39D-04 -1.23D-02  2.29D-03 -6.95D-03  1.86D-02  1.11D-03  8.80D-03
          -6.44D-04  1.83D-02 -1.59D-03 -3.97D-03  2.19D-01  2.39D+00  2.73D+00
10.11.2023 12:19:40:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:40:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   6.5542934668524304E-012
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.2857311405464516E-010
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.5990213065374205E-011
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.8798443821831920E-014
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.4859926435470757E-014
 cutting pot. ispin           1 iatom           1 ilm           7 rms   9.7776634873212785E-010
 cutting pot. ispin           1 iatom           1 ilm           8 rms   3.5121727506382182E-014
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.5837264531946808E-013
 cutting pot. ispin           1 iatom           1 ilm          10 rms   6.0250832248887017E-013
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.1776909340838087E-015
 cutting pot. ispin           1 iatom           1 ilm          12 rms   4.6939323023217711E-013
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.5037526897993461E-011
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.1439913504258488E-012
 cutting pot. ispin           1 iatom           1 ilm          15 rms   3.3435870647520324E-014
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.4748698547475351E-012
 cutting pot. ispin           1 iatom           1 ilm          17 rms   7.9624911488487446E-016
 cutting pot. ispin           1 iatom           1 ilm          18 rms   3.2796140785163736E-015
 cutting pot. ispin           1 iatom           1 ilm          19 rms   6.0836278274049216E-015
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.6058000888435466E-015
 cutting pot. ispin           1 iatom           1 ilm          22 rms   3.0336244473974557E-015
 cutting pot. ispin           1 iatom           1 ilm          23 rms   5.0346191410461134E-014
 cutting pot. ispin           1 iatom           1 ilm          24 rms   6.7876883075506807E-015
 cutting pot. ispin           1 iatom           2 ilm           3 rms   7.5730592887959193E-011
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.5671100757666865E-011
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.5719396729718508E-011
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.0944606463808152E-012
 cutting pot. ispin           1 iatom           2 ilm          11 rms   8.9822399778328841E-013
 cutting pot. ispin           1 iatom           2 ilm          13 rms   8.6939374343441522E-012
 cutting pot. ispin           1 iatom           2 ilm          15 rms   2.4521093489923707E-014
 cutting pot. ispin           1 iatom           2 ilm          17 rms   1.9418106858771425E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.5564512500557545E-012
 cutting pot. ispin           1 iatom           2 ilm          20 rms   5.8793874075951419E-013
 cutting pot. ispin           1 iatom           2 ilm          22 rms   5.9010820536549479E-013
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.8338724256069375E-013
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.5612401803513313E-012
 cutting pot. ispin           1 iatom           3 ilm           2 rms   3.9339004995390301E-012
 cutting pot. ispin           1 iatom           3 ilm           5 rms   7.5487910286370836E-013
 cutting pot. ispin           1 iatom           3 ilm           6 rms   8.8379662746710596E-013
 cutting pot. ispin           1 iatom           3 ilm          10 rms   3.6112203549058543E-013
 cutting pot. ispin           1 iatom           3 ilm          11 rms   4.6849419323446282E-014
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.7987604760715395E-013
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.5040669569570724E-015
 cutting pot. ispin           1 iatom           3 ilm          18 rms   8.7830902282546340E-014
 cutting pot. ispin           1 iatom           3 ilm          19 rms   8.0089846510528758E-014
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.3269231001412717E-014
 cutting pot. ispin           1 iatom           4 ilm           4 rms   9.4264898102124668E-012
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.8862497823099888E-012
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.0124412151922121E-012
 cutting pot. ispin           1 iatom           4 ilm          11 rms   1.1085658525659594E-013
 cutting pot. ispin           1 iatom           4 ilm          14 rms   6.6643886743658278E-013
 cutting pot. ispin           1 iatom           4 ilm          16 rms   8.5950988397048644E-013
 cutting pot. ispin           1 iatom           4 ilm          17 rms   4.4952226636223310E-015
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.0003940949633416E-013
 cutting pot. ispin           1 iatom           4 ilm          22 rms   7.5562640618242913E-014
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.9969008851788970E-013
 cutting pot. ispin           1 iatom           5 ilm           2 rms   3.9403282436438216E-012
 cutting pot. ispin           1 iatom           5 ilm           5 rms   7.9160136402279261E-013
 cutting pot. ispin           1 iatom           5 ilm           6 rms   8.3515102974258149E-013
 cutting pot. ispin           1 iatom           5 ilm          10 rms   3.5970748017060609E-013
 cutting pot. ispin           1 iatom           5 ilm          11 rms   4.4690209603585635E-014
 cutting pot. ispin           1 iatom           5 ilm          12 rms   2.7864667504678183E-013
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.2387948404266327E-015
 cutting pot. ispin           1 iatom           5 ilm          18 rms   8.3408708397786343E-014
 cutting pot. ispin           1 iatom           5 ilm          19 rms   8.4206657525658680E-014
 cutting pot. ispin           1 iatom           5 ilm          20 rms   3.1852513534198701E-014
 cutting pot. ispin           1 iatom           6 ilm           3 rms   7.5685508310752231E-011
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.5618799803989882E-011
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.5734995346548091E-011
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.5131053375935374E-012
 cutting pot. ispin           1 iatom           6 ilm          11 rms   8.9558899195075681E-013
 cutting pot. ispin           1 iatom           6 ilm          13 rms   8.6880829509222769E-012
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.7026900809385023E-014
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.0163734616454413E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.5510896282379941E-012
 cutting pot. ispin           1 iatom           6 ilm          20 rms   5.8628333766956285E-013
 cutting pot. ispin           1 iatom           6 ilm          22 rms   5.9086840866817253E-013
 cutting pot. ispin           1 iatom           6 ilm          23 rms   6.5121559189476970E-013
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.5630475957390567E-012
 cutting pot. ispin           1 iatom           7 ilm           4 rms   9.5906274063256259E-012
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.9474128943043180E-012
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.0112945607960877E-012
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.0802923685651742E-013
 cutting pot. ispin           1 iatom           7 ilm          14 rms   6.7587987836245725E-013
 cutting pot. ispin           1 iatom           7 ilm          16 rms   8.7233464328916602E-013
 cutting pot. ispin           1 iatom           7 ilm          17 rms   4.7281276574135091E-015
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.0656105660336426E-013
 cutting pot. ispin           1 iatom           7 ilm          22 rms   7.5698169983792300E-014
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.9978379124843743E-013
 cutting pot. ispin           1 iatom           8 ilm           4 rms   9.3395795513190960E-012
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.8944667685051005E-012
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.9539448285752976E-012
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.1236591367409418E-013
 cutting pot. ispin           1 iatom           8 ilm          14 rms   6.5779803816353200E-013
 cutting pot. ispin           1 iatom           8 ilm          16 rms   8.4823719297163387E-013
 cutting pot. ispin           1 iatom           8 ilm          17 rms   4.2787329550939307E-015
 cutting pot. ispin           1 iatom           8 ilm          19 rms   2.0109604093672674E-013
 cutting pot. ispin           1 iatom           8 ilm          22 rms   7.3337465377907946E-014
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.9437826575830369E-013
 cutting pot. ispin           1 iatom           9 ilm           3 rms   7.5906206034652787E-011
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.5702260414656110E-011
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.5702507142104990E-011
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.4179294768288936E-012
 cutting pot. ispin           1 iatom           9 ilm          11 rms   8.9570465770037212E-013
 cutting pot. ispin           1 iatom           9 ilm          13 rms   8.7156062877343851E-012
 cutting pot. ispin           1 iatom           9 ilm          15 rms   8.7037067620448018E-015
 cutting pot. ispin           1 iatom           9 ilm          17 rms   9.3103693681828163E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.5597979317430430E-012
 cutting pot. ispin           1 iatom           9 ilm          20 rms   5.8946847126615664E-013
 cutting pot. ispin           1 iatom           9 ilm          22 rms   5.8928512096963892E-013
 cutting pot. ispin           1 iatom           9 ilm          23 rms   6.2831901331361536E-013
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.5595656165534274E-012
 cutting pot. ispin           1 iatom          10 ilm           2 rms   3.8375510140600345E-012
 cutting pot. ispin           1 iatom          10 ilm           5 rms   7.6935600820938426E-013
 cutting pot. ispin           1 iatom          10 ilm           6 rms   8.0754911669737738E-013
 cutting pot. ispin           1 iatom          10 ilm          10 rms   3.4752804946846544E-013
 cutting pot. ispin           1 iatom          10 ilm          11 rms   4.8114606779091153E-014
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.7034374015239025E-013
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.3999411758246628E-015
 cutting pot. ispin           1 iatom          10 ilm          18 rms   8.0233187430582386E-014
 cutting pot. ispin           1 iatom          10 ilm          19 rms   8.1510799766212064E-014
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.0380672768754088E-014
 cutting pot. ispin           1 iatom          11 ilm           4 rms   9.4760850671967386E-012
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.9680719879293662E-012
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.9580015111014989E-012
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.0930954670448069E-013
 cutting pot. ispin           1 iatom          11 ilm          14 rms   6.6699045873536495E-013
 cutting pot. ispin           1 iatom          11 ilm          16 rms   8.6074964416241319E-013
 cutting pot. ispin           1 iatom          11 ilm          17 rms   4.3893627028779944E-015
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.0883080472966081E-013
 cutting pot. ispin           1 iatom          11 ilm          22 rms   7.3404854633874847E-014
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.9493014723208908E-013
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.8436704900548340E-012
 cutting pot. ispin           1 iatom          12 ilm           5 rms   8.0813303866732779E-013
 cutting pot. ispin           1 iatom          12 ilm           6 rms   8.0836864853455882E-013
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.4844191658820711E-013
 cutting pot. ispin           1 iatom          12 ilm          11 rms   4.5687613820493672E-014
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.6990829976536837E-013
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.9036677090509385E-015
 cutting pot. ispin           1 iatom          12 ilm          18 rms   8.0556639310122583E-014
 cutting pot. ispin           1 iatom          12 ilm          19 rms   8.5820086835636839E-014
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.0486233290509774E-014
 cutting pot. ispin           1 iatom          13 ilm           3 rms   7.5892726618239759E-011
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.5675740883203139E-011
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.5756644376862812E-011
 cutting pot. ispin           1 iatom          13 ilm           9 rms   9.4453330159764897E-013
 cutting pot. ispin           1 iatom          13 ilm          11 rms   8.9273408739260588E-013
 cutting pot. ispin           1 iatom          13 ilm          13 rms   8.7139991623089610E-012
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.3909935042341645E-015
 cutting pot. ispin           1 iatom          13 ilm          17 rms   5.0481543025717376E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.5571982930637015E-012
 cutting pot. ispin           1 iatom          13 ilm          20 rms   5.8866376805851830E-013
 cutting pot. ispin           1 iatom          13 ilm          22 rms   5.9136497982136373E-013
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.4541380448177773E-013
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.5652340846158776E-012
10.11.2023 12:19:40:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:40:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:40:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:40:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.33857628 p =  -428.61236089

       valence  contribution :  s =    -0.29101172 p =    -0.20834720
                                d =    -1.84853539
                                ns      0.00087662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.29795486
                                   band energy per atom :   -2.3470176958

     coulomb  contribution :   0   1423.36877257  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000871
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36876386

     ex.-cor. contribution :   0   -130.08380858  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146191
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08234667

     eff. pot. contribution     :  -2704.45177265
     total double counting contribution                 :  -1411.16535546

   Total contribution of atom  1 = -3309.46331032
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700781 p =  -428.54665145

       valence  contribution :  s =    -0.27767952 p =    -0.19175594
                                d =    -1.79166833
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367385
                                   band energy per atom :   -2.2600145871

     coulomb  contribution :   0   1422.65557547  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546654

     ex.-cor. contribution :   0   -130.04651115  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495751

     eff. pot. contribution     :  -2703.91130755
     total double counting contribution                 :  -1411.30079852

   Total contribution of atom  2 = -3309.41447237
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700788 p =  -428.54665156

       valence  contribution :  s =    -0.27767952 p =    -0.19175594
                                d =    -1.79166835
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367404
                                   band energy per atom :   -2.2600146071

     coulomb  contribution :   0   1422.65557689  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546795

     ex.-cor. contribution :   0   -130.04651122  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495758

     eff. pot. contribution     :  -2703.91130870
     total double counting contribution                 :  -1411.30079833

   Total contribution of atom  3 = -3309.41447237
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700788 p =  -428.54665156

       valence  contribution :  s =    -0.27767952 p =    -0.19175594
                                d =    -1.79166835
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367404
                                   band energy per atom :   -2.2600146071

     coulomb  contribution :   0   1422.65557689  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546795

     ex.-cor. contribution :   0   -130.04651122  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495758

     eff. pot. contribution     :  -2703.91130870
     total double counting contribution                 :  -1411.30079833

   Total contribution of atom  4 = -3309.41447237
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700788 p =  -428.54665156

       valence  contribution :  s =    -0.27767952 p =    -0.19175594
                                d =    -1.79166836
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367404
                                   band energy per atom :   -2.2600146073

     coulomb  contribution :   0   1422.65557689  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546796

     ex.-cor. contribution :   0   -130.04651122  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495758

     eff. pot. contribution     :  -2703.91130870
     total double counting contribution                 :  -1411.30079833

   Total contribution of atom  5 = -3309.41447237
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700781 p =  -428.54665145

       valence  contribution :  s =    -0.27767952 p =    -0.19175594
                                d =    -1.79166833
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367385
                                   band energy per atom :   -2.2600145871

     coulomb  contribution :   0   1422.65557547  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546654

     ex.-cor. contribution :   0   -130.04651115  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495751

     eff. pot. contribution     :  -2703.91130755
     total double counting contribution                 :  -1411.30079852

   Total contribution of atom  6 = -3309.41447237
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700788 p =  -428.54665156

       valence  contribution :  s =    -0.27767952 p =    -0.19175594
                                d =    -1.79166836
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367404
                                   band energy per atom :   -2.2600146073

     coulomb  contribution :   0   1422.65557689  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546796

     ex.-cor. contribution :   0   -130.04651122  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495758

     eff. pot. contribution     :  -2703.91130870
     total double counting contribution                 :  -1411.30079833

   Total contribution of atom  7 = -3309.41447237
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700788 p =  -428.54665156

       valence  contribution :  s =    -0.27767952 p =    -0.19175594
                                d =    -1.79166835
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367404
                                   band energy per atom :   -2.2600146071

     coulomb  contribution :   0   1422.65557689  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546795

     ex.-cor. contribution :   0   -130.04651122  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495758

     eff. pot. contribution     :  -2703.91130870
     total double counting contribution                 :  -1411.30079833

   Total contribution of atom  8 = -3309.41447237
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700781 p =  -428.54665145

       valence  contribution :  s =    -0.27767952 p =    -0.19175594
                                d =    -1.79166833
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367385
                                   band energy per atom :   -2.2600145871

     coulomb  contribution :   0   1422.65557547  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546654

     ex.-cor. contribution :   0   -130.04651115  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495751

     eff. pot. contribution     :  -2703.91130755
     total double counting contribution                 :  -1411.30079852

   Total contribution of atom  9 = -3309.41447237
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700788 p =  -428.54665156

       valence  contribution :  s =    -0.27767952 p =    -0.19175594
                                d =    -1.79166835
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367404
                                   band energy per atom :   -2.2600146071

     coulomb  contribution :   0   1422.65557689  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546795

     ex.-cor. contribution :   0   -130.04651122  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495758

     eff. pot. contribution     :  -2703.91130870
     total double counting contribution                 :  -1411.30079833

   Total contribution of atom 10 = -3309.41447237
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700788 p =  -428.54665156

       valence  contribution :  s =    -0.27767952 p =    -0.19175594
                                d =    -1.79166836
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367404
                                   band energy per atom :   -2.2600146073

     coulomb  contribution :   0   1422.65557689  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546796

     ex.-cor. contribution :   0   -130.04651122  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495758

     eff. pot. contribution     :  -2703.91130871
     total double counting contribution                 :  -1411.30079833

   Total contribution of atom 11 = -3309.41447237
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700788 p =  -428.54665156

       valence  contribution :  s =    -0.27767952 p =    -0.19175594
                                d =    -1.79166836
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367404
                                   band energy per atom :   -2.2600146073

     coulomb  contribution :   0   1422.65557689  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546796

     ex.-cor. contribution :   0   -130.04651122  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495758

     eff. pot. contribution     :  -2703.91130871
     total double counting contribution                 :  -1411.30079833

   Total contribution of atom 12 = -3309.41447237
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700781 p =  -428.54665145

       valence  contribution :  s =    -0.27767952 p =    -0.19175594
                                d =    -1.79166833
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367385
                                   band energy per atom :   -2.2600145871

     coulomb  contribution :   0   1422.65557547  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546654

     ex.-cor. contribution :   0   -130.04651115  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495751

     eff. pot. contribution     :  -2703.91130755
     total double counting contribution                 :  -1411.30079852

   Total contribution of atom 13 = -3309.41447237
                                   sum of band energies :  -29.4671929019
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43697875
                                eV  :  -585354.67304545
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:19:40:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           17
10.11.2023 12:19:40:  >>>>>>>>>>>>>>>>>>>>>  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   1061.8788624130173     
 Born           1   1.2397156079836168E-002
 Born           2   1.0018489076362362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2031551276859718     
 Born           1   1.7736909877080296E-002
 Born           2   2.0466694323357218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057933663171848     
 Born           1   1.6265978069293464E-002
 Born           2   1.8071366394693855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057934517263495     
 Born           1   1.6265978069069910E-002
 Born           2   1.8071366390567229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107390372405149     
 Born           1   1.6265978069784970E-002
 Born           2   1.8071366375191612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057933146318821     
 Born           1   1.7736909876925989E-002
 Born           2   2.0466694333993865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107392256559919     
 Born           1   1.6265978069556465E-002
 Born           2   1.8071366403260329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107393112226381     
 Born           1   1.6265978068910884E-002
 Born           2   1.8071366383237426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107392299410025     
 Born           1   1.7736909876791988E-002
 Born           2   2.0466694305795142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057933657037871     
 Born           1   1.6265978068870694E-002
 Born           2   1.8071366383348767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107390363613053     
 Born           1   1.6265978069438542E-002
 Born           2   1.8071366385643250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057934471707842     
 Born           1   1.6265978069356358E-002
 Born           2   1.8071366391897643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057933140020713     
 Born           1   1.7736909876644103E-002
 Born           2   2.0466694331642471E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8825163303081     
 Born           1   1.2397156079836168E-002
 Born           2   1.0018489076362362E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6104076286404725     
 Born           1   1.7736909877080296E-002
 Born           2   2.0466694323357218E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6057933663171848     
 Born           1   1.6265978069293464E-002
 Born           2   1.8071366394693855E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6057934517263495     
 Born           1   1.6265978069069910E-002
 Born           2   1.8071366390567229E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2107390372405149     
 Born           1   1.6265978069784970E-002
 Born           2   1.8071366375191612E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6057933146318821     
 Born           1   1.7736909876925989E-002
 Born           2   2.0466694333993865E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2107392256559919     
 Born           1   1.6265978069556465E-002
 Born           2   1.8071366403260329E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2107393112226381     
 Born           1   1.6265978068910884E-002
 Born           2   1.8071366383237426E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2107392299410025     
 Born           1   1.7736909876791988E-002
 Born           2   2.0466694305795142E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6057933657037871     
 Born           1   1.6265978068870694E-002
 Born           2   1.8071366383348767E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2107390363613053     
 Born           1   1.6265978069438542E-002
 Born           2   1.8071366385643250E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6057934471707842     
 Born           1   1.6265978069356358E-002
 Born           2   1.8071366391897643E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6057933140020713     
 Born           1   1.7736909876644103E-002
 Born           2   2.0466694331642471E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.335072796463123     
 Born           1   1.2269880712925375E-002
 Born           2   9.8963175977334820E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1340157937853323     
 Born           1   1.7563235306042146E-002
 Born           2   2.0233045548475989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995979669874663     
 Born           1   1.6106046294244100E-002
 Born           2   1.7864297449829220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995980521828068     
 Born           1   1.6106046294038528E-002
 Born           2   1.7864297434312203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983508566832901     
 Born           1   1.6106046294757658E-002
 Born           2   1.7864297439327082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995979154299422     
 Born           1   1.7563235305934316E-002
 Born           2   2.0233045559892211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983510446370502     
 Born           1   1.6106046294574482E-002
 Born           2   1.7864297457625663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983511299896019     
 Born           1   1.6106046293870559E-002
 Born           2   1.7864297429100318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983510489087719     
 Born           1   1.7563235305759730E-002
 Born           2   2.0233045550310117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995979663759798     
 Born           1   1.6106046293843608E-002
 Born           2   1.7864297420553738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983508558068037     
 Born           1   1.6106046294451868E-002
 Born           2   1.7864297446517683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995980476419152     
 Born           1   1.6106046294385702E-002
 Born           2   1.7864297433461782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995979148020796     
 Born           1   1.7563235305647129E-002
 Born           2   2.0233045583913798E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8497553853510     
 Born           1   1.2269880712925375E-002
 Born           2   9.8963175977334820E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5376666234388825     
 Born           1   1.7563235306042146E-002
 Born           2   2.0233045548475989E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5995979669874663     
 Born           1   1.6106046294244100E-002
 Born           2   1.7864297449829220E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5995980521828068     
 Born           1   1.6106046294038528E-002
 Born           2   1.7864297434312203E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1983508566832901     
 Born           1   1.6106046294757658E-002
 Born           2   1.7864297439327082E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5995979154299422     
 Born           1   1.7563235305934316E-002
 Born           2   2.0233045559892211E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1983510446370502     
 Born           1   1.6106046294574482E-002
 Born           2   1.7864297457625663E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1983511299896019     
 Born           1   1.6106046293870559E-002
 Born           2   1.7864297429100318E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1983510489087719     
 Born           1   1.7563235305759730E-002
 Born           2   2.0233045550310117E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5995979663759798     
 Born           1   1.6106046293843608E-002
 Born           2   1.7864297420553738E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1983508558068037     
 Born           1   1.6106046294451868E-002
 Born           2   1.7864297446517683E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5995980476419152     
 Born           1   1.6106046294385702E-002
 Born           2   1.7864297433461782E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5995979148020796     
 Born           1   1.7563235305647129E-002
 Born           2   2.0233045583913798E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.016347212222328     
 Born           1   1.2008566982505083E-002
 Born           2   9.6562316661271171E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9912365747049092     
 Born           1   1.7203535432334459E-002
 Born           2   1.9763808745685720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872054369366784     
 Born           1   1.5775142336847243E-002
 Born           2   1.7449085475195252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872055217022174     
 Born           1   1.5775142336645249E-002
 Born           2   1.7449085501449127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735708039264159     
 Born           1   1.5775142337497081E-002
 Born           2   1.7449085493498222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872053856358921     
 Born           1   1.7203535432234580E-002
 Born           2   1.9763808730084759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735709909526113     
 Born           1   1.5775142337302105E-002
 Born           2   1.7449085491449777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735710758748494     
 Born           1   1.5775142336501284E-002
 Born           2   1.7449085516056823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735709951975739     
 Born           1   1.7203535432120488E-002
 Born           2   1.9763808690803186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872054363290444     
 Born           1   1.5775142336476616E-002
 Born           2   1.7449085468274553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735708030554139     
 Born           1   1.5775142337186215E-002
 Born           2   1.7449085480167644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872055171909190     
 Born           1   1.5775142337154446E-002
 Born           2   1.7449085481730769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872053850119472     
 Born           1   1.7203535432002072E-002
 Born           2   1.9763808738635699E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2600739361428     
 Born           1   1.2008566982505083E-002
 Born           2   9.6562316661271171E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3875757437202516     
 Born           1   1.7203535432334459E-002
 Born           2   1.9763808745685720E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5872054369366784     
 Born           1   1.5775142336847243E-002
 Born           2   1.7449085475195252E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5872055217022174     
 Born           1   1.5775142336645249E-002
 Born           2   1.7449085501449127E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1735708039264159     
 Born           1   1.5775142337497081E-002
 Born           2   1.7449085493498222E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5872053856358921     
 Born           1   1.7203535432234580E-002
 Born           2   1.9763808730084759E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1735709909526113     
 Born           1   1.5775142337302105E-002
 Born           2   1.7449085491449777E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1735710758748494     
 Born           1   1.5775142336501284E-002
 Born           2   1.7449085516056823E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1735709951975739     
 Born           1   1.7203535432120488E-002
 Born           2   1.9763808690803186E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5872054363290444     
 Born           1   1.5775142336476616E-002
 Born           2   1.7449085468274553E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1735708030554139     
 Born           1   1.5775142337186215E-002
 Born           2   1.7449085480167644E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5872055171909190     
 Born           1   1.5775142337154446E-002
 Born           2   1.7449085481730769E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5872053850119472     
 Born           1   1.7203535432002072E-002
 Born           2   1.9763808738635699E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.803356201891980     
 Born           1   1.1916782457678163E-002
 Born           2   9.5742094952243468E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9424599927725388     
 Born           1   1.7076447561201098E-002
 Born           2   1.9602558959803654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809994123943243     
 Born           1   1.5658300093686454E-002
 Born           2   1.7306450853485330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809994969486425     
 Born           1   1.5658300093498684E-002
 Born           2   1.7306450859266435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611610080714305     
 Born           1   1.5658300094378651E-002
 Born           2   1.7306450859595460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809993612189119     
 Born           1   1.7076447561063354E-002
 Born           2   1.9602558962703637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611611946412257     
 Born           1   1.5658300094213644E-002
 Born           2   1.7306450854531456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611612793519628     
 Born           1   1.5658300093347632E-002
 Born           2   1.7306450863416026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611611988739510     
 Born           1   1.7076447560943710E-002
 Born           2   1.9602558959944214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809994117884494     
 Born           1   1.5658300093277819E-002
 Born           2   1.7306450865396670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611610072029368     
 Born           1   1.5658300094037993E-002
 Born           2   1.7306450871129599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809994924507391     
 Born           1   1.5658300093988314E-002
 Born           2   1.7306450874222618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809993605967647     
 Born           1   1.7076447560833929E-002
 Born           2   1.9602558949192554E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4357411807305     
 Born           1   1.1916782457678163E-002
 Born           2   9.5742094952243468E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3360479120711721     
 Born           1   1.7076447561201098E-002
 Born           2   1.9602558959803654E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5809994123943243     
 Born           1   1.5658300093686454E-002
 Born           2   1.7306450853485330E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5809994969486425     
 Born           1   1.5658300093498684E-002
 Born           2   1.7306450859266435E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1611610080714305     
 Born           1   1.5658300094378651E-002
 Born           2   1.7306450859595460E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5809993612189119     
 Born           1   1.7076447561063354E-002
 Born           2   1.9602558962703637E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1611611946412257     
 Born           1   1.5658300094213644E-002
 Born           2   1.7306450854531456E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1611612793519628     
 Born           1   1.5658300093347632E-002
 Born           2   1.7306450863416026E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1611611988739510     
 Born           1   1.7076447560943710E-002
 Born           2   1.9602558959944214E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5809994117884494     
 Born           1   1.5658300093277819E-002
 Born           2   1.7306450865396670E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1611610072029368     
 Born           1   1.5658300094037993E-002
 Born           2   1.7306450871129599E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5809994924507391     
 Born           1   1.5658300093988314E-002
 Born           2   1.7306450874222618E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5809993605967647     
 Born           1   1.7076447560833929E-002
 Born           2   1.9602558949192554E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.5809994122959372     
 Born           1   1.1940108995232027E-002
 Born           2   9.6021088627885725E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9558752057006967     
 Born           1   1.7106667138627379E-002
 Born           2   1.9657101070095701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731418240340300     
 Born           1   1.5686304689426875E-002
 Born           2   1.7354698784654540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731419083362659     
 Born           1   1.5686304689231469E-002
 Born           2   1.7354698782017242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454478880331278     
 Born           1   1.5686304690098695E-002
 Born           2   1.7354698754075475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731417730060473     
 Born           1   1.7106667138520288E-002
 Born           2   1.9657101041671247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454480740556292     
 Born           1   1.5686304689914863E-002
 Born           2   1.7354698785940567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454481585137968     
 Born           1   1.5686304689071132E-002
 Born           2   1.7354698790632377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454480782766057     
 Born           1   1.7106667138376795E-002
 Born           2   1.9657101053540510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731418234298293     
 Born           1   1.5686304689026043E-002
 Born           2   1.7354698786044640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454478871670428     
 Born           1   1.5686304689766613E-002
 Born           2   1.7354698767650381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731419038507015     
 Born           1   1.5686304689715415E-002
 Born           2   1.7354698771926305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731417723856258     
 Born           1   1.7106667138280549E-002
 Born           2   1.9657101053464016E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6644162331295     
 Born           1   1.1940108995232027E-002
 Born           2   9.6021088627885725E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3488701161379808     
 Born           1   1.7106667138627379E-002
 Born           2   1.9657101070095701E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5731418240340300     
 Born           1   1.5686304689426875E-002
 Born           2   1.7354698784654540E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5731419083362659     
 Born           1   1.5686304689231469E-002
 Born           2   1.7354698782017242E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1454478880331278     
 Born           1   1.5686304690098695E-002
 Born           2   1.7354698754075475E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5731417730060473     
 Born           1   1.7106667138520288E-002
 Born           2   1.9657101041671247E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1454480740556292     
 Born           1   1.5686304689914863E-002
 Born           2   1.7354698785940567E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1454481585137968     
 Born           1   1.5686304689071132E-002
 Born           2   1.7354698790632377E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1454480782766057     
 Born           1   1.7106667138376795E-002
 Born           2   1.9657101053540510E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5731418234298293     
 Born           1   1.5686304689026043E-002
 Born           2   1.7354698786044640E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1454478871670428     
 Born           1   1.5686304689766613E-002
 Born           2   1.7354698767650381E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5731419038507015     
 Born           1   1.5686304689715415E-002
 Born           2   1.7354698771926305E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5731417723856258     
 Born           1   1.7106667138280549E-002
 Born           2   1.9657101053464016E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9494861408295985     
 Born           1   1.1982841348937019E-002
 Born           2   9.6530149652633854E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9804054048037592     
 Born           1   1.7162096116297029E-002
 Born           2   1.9756637565313564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591728780210921     
 Born           1   1.5737663225031149E-002
 Born           2   1.7442747894981378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591729618752597     
 Born           1   1.5737663224827284E-002
 Born           2   1.7442747915102768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175136516124651     
 Born           1   1.5737663225664136E-002
 Born           2   1.7442747922360980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591728272552006     
 Born           1   1.7162096116173104E-002
 Born           2   1.9756637550738489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175138366620461     
 Born           1   1.5737663225486611E-002
 Born           2   1.7442747915315333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175139206712856     
 Born           1   1.5737663224651668E-002
 Born           2   1.7442747917206297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175138408621628     
 Born           1   1.7162096116044228E-002
 Born           2   1.9756637559833370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591728774198717     
 Born           1   1.5737663224634348E-002
 Born           2   1.7442747932240122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175136507506664     
 Born           1   1.5737663225354102E-002
 Born           2   1.7442747905607112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591729574116302     
 Born           1   1.5737663225296898E-002
 Born           2   1.7442747888534550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591728266378428     
 Born           1   1.7162096115925923E-002
 Born           2   1.9756637542643273E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7524997242547     
 Born           1   1.1982841348937019E-002
 Born           2   9.6530149652633854E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3723353707910517     
 Born           1   1.7162096116297029E-002
 Born           2   1.9756637565313564E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5591728780210921     
 Born           1   1.5737663225031149E-002
 Born           2   1.7442747894981378E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5591729618752597     
 Born           1   1.5737663224827284E-002
 Born           2   1.7442747915102768E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1175136516124651     
 Born           1   1.5737663225664136E-002
 Born           2   1.7442747922360980E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5591728272552006     
 Born           1   1.7162096116173104E-002
 Born           2   1.9756637550738489E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1175138366620461     
 Born           1   1.5737663225486611E-002
 Born           2   1.7442747915315333E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1175139206712856     
 Born           1   1.5737663224651668E-002
 Born           2   1.7442747917206297E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1175138408621628     
 Born           1   1.7162096116044228E-002
 Born           2   1.9756637559833370E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5591728774198717     
 Born           1   1.5737663224634348E-002
 Born           2   1.7442747932240122E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1175136507506664     
 Born           1   1.5737663225354102E-002
 Born           2   1.7442747905607112E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5591729574116302     
 Born           1   1.5737663225296898E-002
 Born           2   1.7442747888534550E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5591728266378428     
 Born           1   1.7162096115925923E-002
 Born           2   1.9756637542643273E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7913757862008435     
 Born           1   1.2046313122277072E-002
 Born           2   9.7281758123253312E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0167406340663172     
 Born           1   1.7244580006420991E-002
 Born           2   1.9903636676195135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393707570582884     
 Born           1   1.5814072773279109E-002
 Born           2   1.7572780206992942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393708402774458     
 Born           1   1.5814072773062772E-002
 Born           2   1.7572780225574134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779145901635117     
 Born           1   1.5814072773868183E-002
 Born           2   1.7572780222215418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393707066639166     
 Born           1   1.7244580006302010E-002
 Born           2   1.9903636698829692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779147738340340     
 Born           1   1.5814072773688820E-002
 Born           2   1.7572780222850056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779148572070438     
 Born           1   1.5814072772922301E-002
 Born           2   1.7572780213585078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779147780046072     
 Born           1   1.7244580006196268E-002
 Born           2   1.9903636657628742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393707564612829     
 Born           1   1.5814072772885903E-002
 Born           2   1.7572780213064295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779145893077651     
 Born           1   1.5814072773540609E-002
 Born           2   1.7572780234709578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393708358448590     
 Born           1   1.5814072773502157E-002
 Born           2   1.7572780220342893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393707060508963     
 Born           1   1.7244580006051901E-002
 Born           2   1.9903636678046322E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8233573501243     
 Born           1   1.2046313122277072E-002
 Born           2   9.7281758123253312E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4071355245622108     
 Born           1   1.7244580006420991E-002
 Born           2   1.9903636676195135E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5393707570582884     
 Born           1   1.5814072773279109E-002
 Born           2   1.7572780206992942E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5393708402774458     
 Born           1   1.5814072773062772E-002
 Born           2   1.7572780225574134E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0779145901635117     
 Born           1   1.5814072773868183E-002
 Born           2   1.7572780222215418E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5393707066639166     
 Born           1   1.7244580006302010E-002
 Born           2   1.9903636698829692E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0779147738340340     
 Born           1   1.5814072773688820E-002
 Born           2   1.7572780222850056E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0779148572070438     
 Born           1   1.5814072772922301E-002
 Born           2   1.7572780213585078E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0779147780046072     
 Born           1   1.7244580006196268E-002
 Born           2   1.9903636657628742E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5393707564612829     
 Born           1   1.5814072772885903E-002
 Born           2   1.7572780213064295E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0779145893077651     
 Born           1   1.5814072773540609E-002
 Born           2   1.7572780234709578E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5393708358448590     
 Born           1   1.5814072773502157E-002
 Born           2   1.7572780220342893E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5393707060508963     
 Born           1   1.7244580006051901E-002
 Born           2   1.9903636678046322E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5163120655838558     
 Born           1   1.2132463526876648E-002
 Born           2   9.8294121103804723E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0658856926917863     
 Born           1   1.7356799837655385E-002
 Born           2   2.0101697512160782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141288972652895     
 Born           1   1.5917998910886279E-002
 Born           2   1.7747977491631327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141289796752648     
 Born           1   1.5917998910680128E-002
 Born           2   1.7747977519595465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274374710709013     
 Born           1   1.5917998911471044E-002
 Born           2   1.7747977478120487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141288473444501     
 Born           1   1.7356799837545671E-002
 Born           2   2.0101697520920576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274376529837737     
 Born           1   1.5917998911265586E-002
 Born           2   1.7747977492480345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274377355460533     
 Born           1   1.5917998910538973E-002
 Born           2   1.7747977480244321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274376571167316     
 Born           1   1.7356799837380362E-002
 Born           2   2.0101697517786592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141288966736539     
 Born           1   1.5917998910480655E-002
 Born           2   1.7747977502589558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274374702228677     
 Born           1   1.5917998911125594E-002
 Born           2   1.7747977493143961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141289752822047     
 Born           1   1.5917998911063876E-002
 Born           2   1.7747977484028725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141288467369569     
 Born           1   1.7356799837283946E-002
 Born           2   2.0101697499636749E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0518846954419     
 Born           1   1.2132463526876648E-002
 Born           2   9.8294121103804723E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4542753343526957     
 Born           1   1.7356799837655385E-002
 Born           2   2.0101697512160782E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5141288972652895     
 Born           1   1.5917998910886279E-002
 Born           2   1.7747977491631327E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5141289796752648     
 Born           1   1.5917998910680128E-002
 Born           2   1.7747977519595465E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0274374710709013     
 Born           1   1.5917998911471044E-002
 Born           2   1.7747977478120487E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5141288473444501     
 Born           1   1.7356799837545671E-002
 Born           2   2.0101697520920576E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0274376529837737     
 Born           1   1.5917998911265586E-002
 Born           2   1.7747977492480345E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0274377355460533     
 Born           1   1.5917998910538973E-002
 Born           2   1.7747977480244321E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0274376571167316     
 Born           1   1.7356799837380362E-002
 Born           2   2.0101697517786592E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5141288966736539     
 Born           1   1.5917998910480655E-002
 Born           2   1.7747977502589558E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0274374702228677     
 Born           1   1.5917998911125594E-002
 Born           2   1.7747977493143961E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5141289752822047     
 Born           1   1.5917998911063876E-002
 Born           2   1.7747977484028725E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5141288467369569     
 Born           1   1.7356799837283946E-002
 Born           2   2.0101697499636749E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.010258628971764     
 Born           1   1.2243870951497527E-002
 Born           2   9.9591612187194359E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1291762248207782     
 Born           1   1.7502313991131172E-002
 Born           2   2.0355634012600823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839396516619399     
 Born           1   1.6052714596746578E-002
 Born           2   1.7972595534736759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839397331045530     
 Born           1   1.6052714596527882E-002
 Born           2   1.7972595547257478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670668689788373     
 Born           1   1.6052714597232818E-002
 Born           2   1.7972595527602526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839396023073870     
 Born           1   1.7502313990984269E-002
 Born           2   2.0355634017825963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670670487899464     
 Born           1   1.6052714597082015E-002
 Born           2   1.7972595501416170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670671303829943     
 Born           1   1.6052714596359458E-002
 Born           2   1.7972595511254109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670670528779697     
 Born           1   1.7502313990832630E-002
 Born           2   2.0355634017620879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839396510767218     
 Born           1   1.6052714596311440E-002
 Born           2   1.7972595545216170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670668681400212     
 Born           1   1.6052714596895588E-002
 Born           2   1.7972595546250119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839397287586826     
 Born           1   1.6052714596831979E-002
 Born           2   1.7972595548381725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839396017064979     
 Born           1   1.7502313990703577E-002
 Born           2   2.0355634024697026E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6585860654259     
 Born           1   1.2243870951497527E-002
 Born           2   9.9591612187194359E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5150846613778883     
 Born           1   1.7502313991131172E-002
 Born           2   2.0355634012600823E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4839396516619399     
 Born           1   1.6052714596746578E-002
 Born           2   1.7972595534736759E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4839397331045530     
 Born           1   1.6052714596527882E-002
 Born           2   1.7972595547257478E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9670668689788373     
 Born           1   1.6052714597232818E-002
 Born           2   1.7972595527602526E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4839396023073870     
 Born           1   1.7502313990984269E-002
 Born           2   2.0355634017825963E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9670670487899464     
 Born           1   1.6052714597082015E-002
 Born           2   1.7972595501416170E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9670671303829943     
 Born           1   1.6052714596359458E-002
 Born           2   1.7972595511254109E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9670670528779697     
 Born           1   1.7502313990832630E-002
 Born           2   2.0355634017620879E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4839396510767218     
 Born           1   1.6052714596311440E-002
 Born           2   1.7972595545216170E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9670668681400212     
 Born           1   1.6052714596895588E-002
 Born           2   1.7972595546250119E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4839397287586826     
 Born           1   1.6052714596831979E-002
 Born           2   1.7972595548381725E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4839396017064979     
 Born           1   1.7502313990703577E-002
 Born           2   2.0355634024697026E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.221662081220272     
 Born           1   1.2383785485376818E-002
 Born           2   1.0120522023048215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2082850874705819     
 Born           1   1.7685598006371876E-002
 Born           2   2.0671560134981545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493754371913719     
 Born           1   1.6222337237576399E-002
 Born           2   1.8252039596834560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493755175270002     
 Born           1   1.6222337237363937E-002
 Born           2   1.8252039602924385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979474648945178     
 Born           1   1.6222337238014788E-002
 Born           2   1.8252039581000536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493753884850640     
 Born           1   1.7685598006205238E-002
 Born           2   2.0671560147659162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979476422998163     
 Born           1   1.6222337237805706E-002
 Born           2   1.8252039593576431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979477227837531     
 Born           1   1.6222337237183009E-002
 Born           2   1.8252039618276898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979476463365090     
 Born           1   1.7685598006049637E-002
 Born           2   2.0671560149006317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493754366134723     
 Born           1   1.6222337237153314E-002
 Born           2   1.8252039601745007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979474640662310     
 Born           1   1.6222337237644931E-002
 Born           2   1.8252039588859115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493755132350401     
 Born           1   1.6222337237574044E-002
 Born           2   1.8252039601953431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493753878917182     
 Born           1   1.7685598005934226E-002
 Born           2   2.0671560117173189E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9030859078493     
 Born           1   1.2383785485376818E-002
 Born           2   1.0120522023048215E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5912191365042929     
 Born           1   1.7685598006371876E-002
 Born           2   2.0671560134981545E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4493754371913719     
 Born           1   1.6222337237576399E-002
 Born           2   1.8252039596834560E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4493755175270002     
 Born           1   1.6222337237363937E-002
 Born           2   1.8252039602924385E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8979474648945178     
 Born           1   1.6222337238014788E-002
 Born           2   1.8252039581000536E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4493753884850640     
 Born           1   1.7685598006205238E-002
 Born           2   2.0671560147659162E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8979476422998163     
 Born           1   1.6222337237805706E-002
 Born           2   1.8252039593576431E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8979477227837531     
 Born           1   1.6222337237183009E-002
 Born           2   1.8252039618276898E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8979476463365090     
 Born           1   1.7685598006049637E-002
 Born           2   2.0671560149006317E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4493754366134723     
 Born           1   1.6222337237153314E-002
 Born           2   1.8252039601745007E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8979474640662310     
 Born           1   1.6222337237644931E-002
 Born           2   1.8252039588859115E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4493755132350401     
 Born           1   1.6222337237574044E-002
 Born           2   1.8252039601953431E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4493753878917182     
 Born           1   1.7685598005934226E-002
 Born           2   2.0671560117173189E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.125112363665675     
 Born           1   1.2556162142996876E-002
 Born           2   1.0317304411616700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3052087255915508     
 Born           1   1.7912084393233125E-002
 Born           2   2.1056983567832584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110643659901831     
 Born           1   1.6431865879883541E-002
 Born           2   1.8592947360524949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110644450995702     
 Born           1   1.6431865879644542E-002
 Born           2   1.8592947369220359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213353155173682     
 Born           1   1.6431865880179534E-002
 Born           2   1.8592947365248255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110643180022606     
 Born           1   1.7912084393094233E-002
 Born           2   2.1056983560234637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213354902567866     
 Born           1   1.6431865879980925E-002
 Born           2   1.8592947367770377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213355695120974     
 Born           1   1.6431865879469692E-002
 Born           2   1.8592947370828674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213354942366839     
 Born           1   1.7912084392926946E-002
 Born           2   2.1056983574076721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110643654203909     
 Born           1   1.6431865879437541E-002
 Born           2   1.8592947377405336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213353147007236     
 Born           1   1.6431865879832395E-002
 Born           2   1.8592947359996288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110644408672037     
 Born           1   1.6431865879754738E-002
 Born           2   1.8592947375076934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110643174172570     
 Born           1   1.7912084392764024E-002
 Born           2   2.1056983579309962E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0763772084697     
 Born           1   1.2556162142996876E-002
 Born           2   1.0317304411616700E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6846379943981571     
 Born           1   1.7912084393233125E-002
 Born           2   2.1056983567832584E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4110643659901831     
 Born           1   1.6431865879883541E-002
 Born           2   1.8592947360524949E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4110644450995702     
 Born           1   1.6431865879644542E-002
 Born           2   1.8592947369220359E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8213353155173682     
 Born           1   1.6431865880179534E-002
 Born           2   1.8592947365248255E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4110643180022606     
 Born           1   1.7912084393094233E-002
 Born           2   2.1056983560234637E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8213354902567866     
 Born           1   1.6431865879980925E-002
 Born           2   1.8592947367770377E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8213355695120974     
 Born           1   1.6431865879469692E-002
 Born           2   1.8592947370828674E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8213354942366839     
 Born           1   1.7912084392926946E-002
 Born           2   2.1056983574076721E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4110643654203909     
 Born           1   1.6431865879437541E-002
 Born           2   1.8592947377405336E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8213353147007236     
 Born           1   1.6431865879832395E-002
 Born           2   1.8592947359996288E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4110644408672037     
 Born           1   1.6431865879754738E-002
 Born           2   1.8592947375076934E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4110643174172570     
 Born           1   1.7912084392764024E-002
 Born           2   2.1056983579309962E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.718531516327410     
 Born           1   1.2765686681310796E-002
 Born           2   1.0554076610305720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4222070743723183     
 Born           1   1.8188191578929574E-002
 Born           2   2.1520894861575859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696582906545167     
 Born           1   1.6687208546320526E-002
 Born           2   1.9003267848090977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696583684394690     
 Born           1   1.6687208546072162E-002
 Born           2   1.9003267888452148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385339530790453     
 Born           1   1.6687208546521465E-002
 Born           2   1.9003267886045273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696582434428435     
 Born           1   1.8188191578796802E-002
 Born           2   2.1520894874476099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385341249380870     
 Born           1   1.6687208546305260E-002
 Born           2   1.9003267856018782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385342028663908     
 Born           1   1.6687208545898741E-002
 Born           2   1.9003267861400830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385341288567497     
 Born           1   1.8188191578625740E-002
 Born           2   2.1520894863211930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696582900934575     
 Born           1   1.6687208545865050E-002
 Born           2   1.9003267871221706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385339522749570     
 Born           1   1.6687208546117490E-002
 Born           2   1.9003267887300905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696583642713480     
 Born           1   1.6687208546056657E-002
 Born           2   1.9003267863917273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696582428668314     
 Born           1   1.8188191578472387E-002
 Born           2   2.1520894868394260E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4916276144666     
 Born           1   1.2765686681310796E-002
 Born           2   1.0554076610305720E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7975312526571390     
 Born           1   1.8188191578929574E-002
 Born           2   2.1520894861575859E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3696582906545167     
 Born           1   1.6687208546320526E-002
 Born           2   1.9003267848090977E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3696583684394690     
 Born           1   1.6687208546072162E-002
 Born           2   1.9003267888452148E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7385339530790453     
 Born           1   1.6687208546521465E-002
 Born           2   1.9003267886045273E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3696582434428435     
 Born           1   1.8188191578796802E-002
 Born           2   2.1520894874476099E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7385341249380870     
 Born           1   1.6687208546305260E-002
 Born           2   1.9003267856018782E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7385342028663908     
 Born           1   1.6687208545898741E-002
 Born           2   1.9003267861400830E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7385341288567497     
 Born           1   1.8188191578625740E-002
 Born           2   2.1520894863211930E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3696582900934575     
 Born           1   1.6687208545865050E-002
 Born           2   1.9003267871221706E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7385339522749570     
 Born           1   1.6687208546117490E-002
 Born           2   1.9003267887300905E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3696583642713480     
 Born           1   1.6687208546056657E-002
 Born           2   1.9003267863917273E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3696582428668314     
 Born           1   1.8188191578472387E-002
 Born           2   2.1520894868394260E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.026882789035621     
 Born           1   1.3017777809059607E-002
 Born           2   1.0836195648746172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5616464454312160     
 Born           1   1.8521320437758091E-002
 Born           2   2.2073823841004747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257897583390390     
 Born           1   1.6995179908349083E-002
 Born           2   1.9492311574175866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257898347217503     
 Born           1   1.6995179908125439E-002
 Born           2   1.9492311559315303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508083066805090     
 Born           1   1.6995179908410523E-002
 Born           2   1.9492311584996180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257897119496183     
 Born           1   1.8521320437596210E-002
 Born           2   2.2073823837865152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508084754888381     
 Born           1   1.6995179908179340E-002
 Born           2   1.9492311579870712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508085520121716     
 Born           1   1.6995179907902690E-002
 Born           2   1.9492311578772659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508084793427411     
 Born           1   1.8521320437395780E-002
 Born           2   2.2073823850542376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257897577872169     
 Born           1   1.6995179907870327E-002
 Born           2   1.9492311576544495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508083058896927     
 Born           1   1.6995179908010510E-002
 Born           2   1.9492311564823819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257898306215319     
 Born           1   1.6995179907943060E-002
 Born           2   1.9492311570893081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257897113831216     
 Born           1   1.8521320437218831E-002
 Born           2   2.2073823851918381E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4731222574090     
 Born           1   1.3017777809059607E-002
 Born           2   1.0836195648746172E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9321437853285843     
 Born           1   1.8521320437758091E-002
 Born           2   2.2073823841004747E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3257897583390390     
 Born           1   1.6995179908349083E-002
 Born           2   1.9492311574175866E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3257898347217503     
 Born           1   1.6995179908125439E-002
 Born           2   1.9492311559315303E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6508083066805090     
 Born           1   1.6995179908410523E-002
 Born           2   1.9492311584996180E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3257897119496183     
 Born           1   1.8521320437596210E-002
 Born           2   2.2073823837865152E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6508084754888381     
 Born           1   1.6995179908179340E-002
 Born           2   1.9492311579870712E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6508085520121716     
 Born           1   1.6995179907902690E-002
 Born           2   1.9492311578772659E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6508084793427411     
 Born           1   1.8521320437395780E-002
 Born           2   2.2073823850542376E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3257897577872169     
 Born           1   1.6995179907870327E-002
 Born           2   1.9492311576544495E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6508083058896927     
 Born           1   1.6995179908010510E-002
 Born           2   1.9492311564823819E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3257898306215319     
 Born           1   1.6995179907943060E-002
 Born           2   1.9492311570893081E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3257897113831216     
 Born           1   1.8521320437218831E-002
 Born           2   2.2073823851918381E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.108812589519871     
 Born           1   1.3318536223583704E-002
 Born           2   1.1169794405585306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7256533068919371     
 Born           1   1.8919779303607998E-002
 Born           2   2.2727811645540045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800121492973724     
 Born           1   1.7363433340591268E-002
 Born           2   2.0070726049117254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800122242177574     
 Born           1   1.7363433340336874E-002
 Born           2   2.0070726038228869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592649984540650     
 Born           1   1.7363433340491365E-002
 Born           2   2.0070726056538858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800121037659395     
 Born           1   1.8919779303444236E-002
 Born           2   2.2727811650756490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592651640797355     
 Born           1   1.7363433340232159E-002
 Born           2   2.0070726049751678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592652391378854     
 Born           1   1.7363433340121248E-002
 Born           2   2.0070726053623300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592651678661467     
 Born           1   1.8919779303200421E-002
 Born           2   2.2727811650274803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800121487551852     
 Born           1   1.7363433340068478E-002
 Born           2   2.0070726029983122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592649976770838     
 Born           1   1.7363433340042905E-002
 Born           2   2.0070726059387491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800122201883006     
 Born           1   1.7363433339965637E-002
 Born           2   2.0070726050216781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800121032093612     
 Born           1   1.8919779303041846E-002
 Born           2   2.2727811681755799E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.34244692368202     
 Born           1   1.3318536223583704E-002
 Born           2   1.1169794405585306E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0904017939430002     
 Born           1   1.8919779303607998E-002
 Born           2   2.2727811645540045E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2800121492973724     
 Born           1   1.7363433340591268E-002
 Born           2   2.0070726049117254E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2800122242177574     
 Born           1   1.7363433340336874E-002
 Born           2   2.0070726038228869E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5592649984540650     
 Born           1   1.7363433340491365E-002
 Born           2   2.0070726056538858E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2800121037659395     
 Born           1   1.8919779303444236E-002
 Born           2   2.2727811650756490E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5592651640797355     
 Born           1   1.7363433340232159E-002
 Born           2   2.0070726049751678E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5592652391378854     
 Born           1   1.7363433340121248E-002
 Born           2   2.0070726053623300E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5592651678661467     
 Born           1   1.8919779303200421E-002
 Born           2   2.2727811650274803E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2800121487551852     
 Born           1   1.7363433340068478E-002
 Born           2   2.0070726029983122E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5592649976770838     
 Born           1   1.7363433340042905E-002
 Born           2   2.0070726059387491E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2800122201883006     
 Born           1   1.7363433339965637E-002
 Born           2   2.0070726050216781E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2800121032093612     
 Born           1   1.8919779303041846E-002
 Born           2   2.2727811681755799E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.064294784196580     
 Born           1   1.3674588650126459E-002
 Born           2   1.1561675991775863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9154212665166153     
 Born           1   1.9392569307484158E-002
 Born           2   2.3496206575081697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327148640173844     
 Born           1   1.7800264657377964E-002
 Born           2   2.0750315773220458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327149374275561     
 Born           1   1.7800264657101779E-002
 Born           2   2.0750315771483004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646827458639269     
 Born           1   1.7800264657101404E-002
 Born           2   2.0750315745546553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327148193726689     
 Born           1   1.9392569307307525E-002
 Born           2   2.3496206571927393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646829082015200     
 Born           1   1.7800264656820376E-002
 Born           2   2.0750315781154226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646829817465132     
 Born           1   1.7800264656888175E-002
 Born           2   2.0750315765452681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646829119181248     
 Born           1   1.9392569307020609E-002
 Born           2   2.3496206565093294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327148634851528     
 Born           1   1.7800264656802629E-002
 Born           2   2.0750315784302519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646827451012641     
 Born           1   1.7800264656609759E-002
 Born           2   2.0750315768492042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327149334712879     
 Born           1   1.7800264656544253E-002
 Born           2   2.0750315754397549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327148188263433     
 Born           1   1.9392569306869015E-002
 Born           2   2.3496206571969843E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.40029649426072     
 Born           1   1.3674588650126459E-002
 Born           2   1.1561675991775863E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2731818598643327     
 Born           1   1.9392569307484158E-002
 Born           2   2.3496206575081697E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2327148640173844     
 Born           1   1.7800264657377964E-002
 Born           2   2.0750315773220458E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2327149374275561     
 Born           1   1.7800264657101779E-002
 Born           2   2.0750315771483004E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4646827458639269     
 Born           1   1.7800264657101404E-002
 Born           2   2.0750315745546553E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2327148193726689     
 Born           1   1.9392569307307525E-002
 Born           2   2.3496206571927393E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4646829082015200     
 Born           1   1.7800264656820376E-002
 Born           2   2.0750315781154226E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4646829817465132     
 Born           1   1.7800264656888175E-002
 Born           2   2.0750315765452681E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4646829119181248     
 Born           1   1.9392569307020609E-002
 Born           2   2.3496206565093294E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2327148634851528     
 Born           1   1.7800264656802629E-002
 Born           2   2.0750315784302519E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4646827451012641     
 Born           1   1.7800264656609759E-002
 Born           2   2.0750315768492042E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2327149334712879     
 Born           1   1.7800264656544253E-002
 Born           2   2.0750315754397549E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2327148188263433     
 Born           1   1.9392569306869015E-002
 Born           2   2.3496206571969843E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.037970725524865     
 Born           1   1.4092739391259743E-002
 Born           2   1.2019033208076046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1299314141290902     
 Born           1   1.9948915590748326E-002
 Born           2   2.4393125570178010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259268983675842     
 Born           1   1.8314182209139104E-002
 Born           2   2.1543566909214529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1840052924245326     
 Born           1   1.8314182208877743E-002
 Born           2   2.1543566897271490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584197544156519     
 Born           1   1.8314182208647934E-002
 Born           2   2.1543566886814278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2324929164640728     
 Born           1   1.9948915590548441E-002
 Born           2   2.4393125583378991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3672763555263749     
 Born           1   1.8314182208382566E-002
 Born           2   2.1543566869275045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584197539782311     
 Born           1   1.8314182208621809E-002
 Born           2   2.1543566878300747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3672763591707255     
 Born           1   1.9948915590267274E-002
 Born           2   2.4393125586201020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259268977489386     
 Born           1   1.8314182208549055E-002
 Born           2   2.1543566876439565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584197535599586     
 Born           1   1.8314182208147685E-002
 Born           2   2.1543566879117276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1840052885440988     
 Born           1   1.8314182208073564E-002
 Born           2   2.1543566874025944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2324929158489968     
 Born           1   1.9948915590068741E-002
 Born           2   2.4393125579527071E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.90138884116266     
 Born           1   1.4092739391259743E-002
 Born           2   1.2019033208076046E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4789837015684144     
 Born           1   1.9948915590748326E-002
 Born           2   2.4393125570178010E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2259268983675842     
 Born           1   1.8314182209139104E-002
 Born           2   2.1543566909214529E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1840052924245326     
 Born           1   1.8314182208877743E-002
 Born           2   2.1543566897271490E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4584197544156519     
 Born           1   1.8314182208647934E-002
 Born           2   2.1543566886814278E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2324929164640728     
 Born           1   1.9948915590548441E-002
 Born           2   2.4393125583378991E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3672763555263749     
 Born           1   1.8314182208382566E-002
 Born           2   2.1543566869275045E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4584197539782311     
 Born           1   1.8314182208621809E-002
 Born           2   2.1543566878300747E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3672763591707255     
 Born           1   1.9948915590267274E-002
 Born           2   2.4393125586201020E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2259268977489386     
 Born           1   1.8314182208549055E-002
 Born           2   2.1543566876439565E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4584197535599586     
 Born           1   1.8314182208147685E-002
 Born           2   2.1543566879117276E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1840052885440988     
 Born           1   1.8314182208073564E-002
 Born           2   2.1543566874025944E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2324929158489968     
 Born           1   1.9948915590068741E-002
 Born           2   2.4393125579527071E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.205308857714691     
 Born           1   1.4579288398051881E-002
 Born           2   1.2548856279803198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3638128084308887     
 Born           1   2.0597360897822589E-002
 Born           2   2.5432324984699294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2470604121510771     
 Born           1   1.8913074407928845E-002
 Born           2   2.2462649512133211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827110034207737     
 Born           1   1.8913074407592895E-002
 Born           2   2.2462649530838562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008679708840207     
 Born           1   1.8913074407163319E-002
 Born           2   2.2462649528356836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2538076302833749     
 Born           1   2.0597360897601998E-002
 Born           2   2.5432324991144113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2663953301683692     
 Born           1   1.8913074406875407E-002
 Born           2   2.2462649518030102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008679704390335     
 Born           1   1.8913074407352893E-002
 Born           2   2.2462649503254314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2663953337369813     
 Born           1   2.0597360897272588E-002
 Born           2   2.5432324993252646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2470604115217765     
 Born           1   1.8913074407257976E-002
 Born           2   2.2462649541962486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008679700134682     
 Born           1   1.8913074406620760E-002
 Born           2   2.2462649519022235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827109992818428     
 Born           1   1.8913074406520659E-002
 Born           2   2.2462649516778184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2538076296575991     
 Born           1   2.0597360897054020E-002
 Born           2   2.5432324979240970E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.01908741076113     
 Born           1   1.4579288398051881E-002
 Born           2   1.2548856279803198E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7017449786225445     
 Born           1   2.0597360897822589E-002
 Born           2   2.5432324984699294E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2470604121510771     
 Born           1   1.8913074407928845E-002
 Born           2   2.2462649512133211E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1827110034207737     
 Born           1   1.8913074407592895E-002
 Born           2   2.2462649530838562E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5008679708840207     
 Born           1   1.8913074407163319E-002
 Born           2   2.2462649528356836E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2538076302833749     
 Born           1   2.0597360897601998E-002
 Born           2   2.5432324991144113E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2663953301683692     
 Born           1   1.8913074406875407E-002
 Born           2   2.2462649518030102E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5008679704390335     
 Born           1   1.8913074407352893E-002
 Born           2   2.2462649503254314E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2663953337369813     
 Born           1   2.0597360897272588E-002
 Born           2   2.5432324993252646E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2470604115217765     
 Born           1   1.8913074407257976E-002
 Born           2   2.2462649541962486E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5008679700134682     
 Born           1   1.8913074406620760E-002
 Born           2   2.2462649519022235E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1827109992818428     
 Born           1   1.8913074406520659E-002
 Born           2   2.2462649516778184E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2538076296575991     
 Born           1   2.0597360897054020E-002
 Born           2   2.5432324979240970E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.721498022574195     
 Born           1   1.5138803974370767E-002
 Born           2   1.3156820864003161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6043071237643707     
 Born           1   2.1344146984062097E-002
 Born           2   2.6625085681512317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2730100007998839     
 Born           1   1.9602721790026766E-002
 Born           2   2.3517549639603598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2088491440344011     
 Born           1   1.9602721789685033E-002
 Born           2   2.3517549635936057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529757687707564     
 Born           1   1.9602721789000892E-002
 Born           2   2.3517549631218585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2799658536872536     
 Born           1   2.1344146983804605E-002
 Born           2   2.6625085680878882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1602318551397621     
 Born           1   1.9602721788674546E-002
 Born           2   2.3517549648895946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529757683170109     
 Born           1   1.9602721789416300E-002
 Born           2   2.3517549635195188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1602318586269469     
 Born           1   2.1344146983467434E-002
 Born           2   2.6625085691827932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2730100001582283     
 Born           1   1.9602721789326337E-002
 Born           2   2.3517549619530140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529757678829990     
 Born           1   1.9602721788400061E-002
 Born           2   2.3517549636145559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2088491398091019     
 Born           1   1.9602721788287994E-002
 Born           2   2.3517549644270506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2799658530490849     
 Born           1   2.1344146983231168E-002
 Born           2   2.6625085682372964E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.79565964233973     
 Born           1   1.5138803974370767E-002
 Born           2   1.3156820864003161E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9277994344618667     
 Born           1   2.1344146984062097E-002
 Born           2   2.6625085681512317E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2730100007998839     
 Born           1   1.9602721790026766E-002
 Born           2   2.3517549639603598E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2088491440344011     
 Born           1   1.9602721789685033E-002
 Born           2   2.3517549635936057E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5529757687707564     
 Born           1   1.9602721789000892E-002
 Born           2   2.3517549631218585E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2799658536872536     
 Born           1   2.1344146983804605E-002
 Born           2   2.6625085680878882E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1602318551397621     
 Born           1   1.9602721788674546E-002
 Born           2   2.3517549648895946E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5529757683170109     
 Born           1   1.9602721789416300E-002
 Born           2   2.3517549635195188E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1602318586269469     
 Born           1   2.1344146983467434E-002
 Born           2   2.6625085691827932E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2730100001582283     
 Born           1   1.9602721789326337E-002
 Born           2   2.3517549619530140E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5529757678829990     
 Born           1   1.9602721788400061E-002
 Born           2   2.3517549636145559E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2088491398091019     
 Born           1   1.9602721788287994E-002
 Born           2   2.3517549644270506E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2799658530490849     
 Born           1   2.1344146983231168E-002
 Born           2   2.6625085682372964E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.622895132391339     
 Born           1   1.5772068674362830E-002
 Born           2   1.3845369659631109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8282725801167103     
 Born           1   2.2190520190874020E-002
 Born           2   2.7976573206548095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033656329546943     
 Born           1   2.0384318412196477E-002
 Born           2   2.4712852884632249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2393269319189479     
 Born           1   2.0384318411818429E-002
 Born           2   2.4712852877650028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139227396801630     
 Born           1   2.0384318410859383E-002
 Born           2   2.4712852877179765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105572104692005     
 Born           1   2.2190520190615484E-002
 Born           2   2.7976573214218642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1980567839124676     
 Born           1   2.0384318410513289E-002
 Born           2   2.4712852885239440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139227392166866     
 Born           1   2.0384318411513398E-002
 Born           2   2.4712852883324345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1980567836077514     
 Born           1   2.2190520190222367E-002
 Born           2   2.7976573213533284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033656322992635     
 Born           1   2.0384318411415480E-002
 Born           2   2.4712852879256802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139227387732795     
 Born           1   2.0384318410218649E-002
 Born           2   2.4712852889629489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2393269275982202     
 Born           1   2.0384318410086009E-002
 Born           2   2.4712852884711843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105572098172384     
 Born           1   2.2190520189960563E-002
 Born           2   2.7976573203885366E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.07407569683835     
 Born           1   1.5772068674362830E-002
 Born           2   1.3845369659631109E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1329936136353664     
 Born           1   2.2190520190874020E-002
 Born           2   2.7976573206548095E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3033656329546943     
 Born           1   2.0384318412196477E-002
 Born           2   2.4712852884632249E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2393269319189479     
 Born           1   2.0384318411818429E-002
 Born           2   2.4712852877650028E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6139227396801630     
 Born           1   2.0384318410859383E-002
 Born           2   2.4712852877179765E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3105572104692005     
 Born           1   2.2190520190615484E-002
 Born           2   2.7976573214218642E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1980567839124676     
 Born           1   2.0384318410513289E-002
 Born           2   2.4712852885239440E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6139227392166866     
 Born           1   2.0384318411513398E-002
 Born           2   2.4712852883324345E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1980567836077514     
 Born           1   2.2190520190222367E-002
 Born           2   2.7976573213533284E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3033656322992635     
 Born           1   2.0384318411415480E-002
 Born           2   2.4712852879256802E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6139227387732795     
 Born           1   2.0384318410218649E-002
 Born           2   2.4712852889629489E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2393269275982202     
 Born           1   2.0384318410086009E-002
 Born           2   2.4712852884711843E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3105572098172384     
 Born           1   2.2190520189960563E-002
 Born           2   2.7976573203885366E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.849691975817564     
 Born           1   1.6472915979454071E-002
 Born           2   1.4610678604949708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3055640261994625     
 Born           1   2.3128595398499520E-002
 Born           2   2.9480083631483624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3368728781101948     
 Born           1   2.1250664759024228E-002
 Born           2   2.6042660021596529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2729232172240024     
 Born           1   2.1250664758609556E-002
 Born           2   2.6042660045542503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6811966830157639     
 Born           1   2.1250664757418377E-002
 Born           2   2.6042660035503943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3443239315230913     
 Born           1   2.3128595398209294E-002
 Born           2   2.9480083645275025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2635799028306565     
 Born           1   2.1250664757037765E-002
 Born           2   2.6042660037738226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6811966825420424     
 Born           1   2.1250664758289992E-002
 Born           2   2.6042660037451217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2635799025289005     
 Born           1   2.3128595397782288E-002
 Born           2   2.9480083616923941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3368728774402272     
 Born           1   2.1250664758169294E-002
 Born           2   2.6042660044473866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6811966820887507     
 Born           1   2.1250664756701239E-002
 Born           2   2.6042660042117058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2729232128038523     
 Born           1   2.1250664756567863E-002
 Born           2   2.6042660043770351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3443239308566035     
 Born           1   2.3128595397499944E-002
 Born           2   2.9480083634003991E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.41126297719029     
 Born           1   1.6472915979454071E-002
 Born           2   1.4610678604949708E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3055640261994625     
 Born           1   2.3128595398499520E-002
 Born           2   2.9480083631483624E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3368728781101948     
 Born           1   2.1250664759024228E-002
 Born           2   2.6042660021596529E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2729232172240024     
 Born           1   2.1250664758609556E-002
 Born           2   2.6042660045542503E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6811966830157639     
 Born           1   2.1250664757418377E-002
 Born           2   2.6042660035503943E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3443239315230913     
 Born           1   2.3128595398209294E-002
 Born           2   2.9480083645275025E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2635799028306565     
 Born           1   2.1250664757037765E-002
 Born           2   2.6042660037738226E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6811966825420424     
 Born           1   2.1250664758289992E-002
 Born           2   2.6042660037451217E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2635799025289005     
 Born           1   2.3128595397782288E-002
 Born           2   2.9480083616923941E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3368728774402272     
 Born           1   2.1250664758169294E-002
 Born           2   2.6042660044473866E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6811966820887507     
 Born           1   2.1250664756701239E-002
 Born           2   2.6042660042117058E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2729232128038523     
 Born           1   2.1250664756567863E-002
 Born           2   2.6042660043770351E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3443239308566035     
 Born           1   2.3128595397499944E-002
 Born           2   2.9480083634003991E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.124473601961768     
 Born           1   1.7223907925175794E-002
 Born           2   1.5438379938807673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9229280715563126     
 Born           1   2.4135704531112946E-002
 Born           2   3.1108914491133922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710463711951060     
 Born           1   2.2180961957818306E-002
 Born           2   2.7483402359399844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3072154255403126     
 Born           1   2.2180961957373332E-002
 Born           2   2.7483402362898690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498188384851980     
 Born           1   2.2180961955944285E-002
 Born           2   2.7483402377839670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3787726227101595     
 Born           1   2.4135704530803732E-002
 Born           2   3.1108914483192399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3306509031088698     
 Born           1   2.2180961955561278E-002
 Born           2   2.7483402376089876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498188380016471     
 Born           1   2.2180961957048610E-002
 Born           2   2.7483402348555502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3306509027978999     
 Born           1   2.4135704530351312E-002
 Born           2   3.1108914502438417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710463705110811     
 Born           1   2.2180961956907556E-002
 Born           2   2.7483402364675586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498188375388244     
 Born           1   2.2180961955209980E-002
 Born           2   2.7483402350991951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3072154210259779     
 Born           1   2.2180961955043210E-002
 Born           2   2.7483402354187759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3787726220296679     
 Born           1   2.4135704530018069E-002
 Born           2   3.1108914498747922E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.98866361476087     
 Born           1   1.7223907925175794E-002
 Born           2   1.5438379938807673E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9229280715563126     
 Born           1   2.4135704531112946E-002
 Born           2   3.1108914491133922E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3710463711951060     
 Born           1   2.2180961957818306E-002
 Born           2   2.7483402359399844E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3072154255403126     
 Born           1   2.2180961957373332E-002
 Born           2   2.7483402362898690E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7498188384851980     
 Born           1   2.2180961955944285E-002
 Born           2   2.7483402377839670E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3787726227101595     
 Born           1   2.4135704530803732E-002
 Born           2   3.1108914483192399E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3306509031088698     
 Born           1   2.2180961955561278E-002
 Born           2   2.7483402376089876E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7498188380016471     
 Born           1   2.2180961957048610E-002
 Born           2   2.7483402348555502E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3306509027978999     
 Born           1   2.4135704530351312E-002
 Born           2   3.1108914502438417E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3710463705110811     
 Born           1   2.2180961956907556E-002
 Born           2   2.7483402364675586E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7498188375388244     
 Born           1   2.2180961955209980E-002
 Born           2   2.7483402350991951E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3072154210259779     
 Born           1   2.2180961955043210E-002
 Born           2   2.7483402354187759E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3787726220296679     
 Born           1   2.4135704530018069E-002
 Born           2   3.1108914498747922E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.021476322483345     
 Born           1   1.7991560717430962E-002
 Born           2   1.6298588385161853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5888675023719880     
 Born           1   2.5168106764067836E-002
 Born           2   3.2806827309756614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4018220942590180     
 Born           1   2.3135011082782583E-002
 Born           2   2.8985409198628210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3382378048621026     
 Born           1   2.3135011082321088E-002
 Born           2   2.8985409200050551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116466511811851     
 Born           1   2.3135011080806917E-002
 Born           2   2.8985409196546809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4098247481057751     
 Born           1   2.5168106763720072E-002
 Born           2   3.2806827305373456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3918065626779592     
 Born           1   2.3135011080367935E-002
 Born           2   2.8985409190770919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116466506896023     
 Born           1   2.3135011081955200E-002
 Born           2   2.8985409190479109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3918065623378331     
 Born           1   2.5168106763228247E-002
 Born           2   3.2806827317891668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4018220935633487     
 Born           1   2.3135011081827198E-002
 Born           2   2.8985409177910868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116466502189557     
 Born           1   2.3135011079983447E-002
 Born           2   2.8985409194662188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3382378002731374     
 Born           1   2.3135011079840367E-002
 Born           2   2.8985409212322344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4098247474137593     
 Born           1   2.5168106762909748E-002
 Born           2   3.2806827320726084E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.56877497444691     
 Born           1   1.7991560717430962E-002
 Born           2   1.6298588385161853E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5888675023719880     
 Born           1   2.5168106764067836E-002
 Born           2   3.2806827309756614E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4018220942590180     
 Born           1   2.3135011082782583E-002
 Born           2   2.8985409198628210E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3382378048621026     
 Born           1   2.3135011082321088E-002
 Born           2   2.8985409200050551E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8116466511811851     
 Born           1   2.3135011080806917E-002
 Born           2   2.8985409196546809E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4098247481057751     
 Born           1   2.5168106763720072E-002
 Born           2   3.2806827305373456E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3918065626779592     
 Born           1   2.3135011080367935E-002
 Born           2   2.8985409190770919E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8116466506896023     
 Born           1   2.3135011081955200E-002
 Born           2   2.8985409190479109E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3918065623378331     
 Born           1   2.5168106763228247E-002
 Born           2   3.2806827317891668E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4018220935633487     
 Born           1   2.3135011081827198E-002
 Born           2   2.8985409177910868E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8116466502189557     
 Born           1   2.3135011079983447E-002
 Born           2   2.8985409194662188E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3382378002731374     
 Born           1   2.3135011079840367E-002
 Born           2   2.8985409212322344E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4098247474137593     
 Born           1   2.5168106762909748E-002
 Born           2   3.2806827320726084E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.054454928319096     
 Born           1   1.8723360709796709E-002
 Born           2   1.7142242947467170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2616548527225415     
 Born           1   2.6156876769393510E-002
 Born           2   3.4480754725023988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4235060114108031     
 Born           1   2.4049406178726310E-002
 Born           2   3.0466453273646176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3604275360294249     
 Born           1   2.4049406178257442E-002
 Born           2   3.0466453280897954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552700567239810     
 Born           1   2.4049406176823853E-002
 Born           2   3.0466453283360787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4317642799343151     
 Born           1   2.6156876769053653E-002
 Born           2   3.4480754732922428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4365489775692204     
 Born           1   2.4049406176387268E-002
 Born           2   3.0466453284523272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552700562280577     
 Born           1   2.4049406177872986E-002
 Born           2   3.0466453263818964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4365489771710402     
 Born           1   2.6156876768581763E-002
 Born           2   3.4480754723226185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4235060107084698     
 Born           1   2.4049406177750140E-002
 Born           2   3.0466453268798759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552700557530653     
 Born           1   2.4049406176002784E-002
 Born           2   3.0466453286760330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3604275314042735     
 Born           1   2.4049406175864124E-002
 Born           2   3.0466453271068478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4317642792358649     
 Born           1   2.6156876768220854E-002
 Born           2   3.4480754729269351E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.58548834402211     
 Born           1   1.8723360709796709E-002
 Born           2   1.7142242947467170E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2616548527225415     
 Born           1   2.6156876769393510E-002
 Born           2   3.4480754725023988E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4235060114108031     
 Born           1   2.4049406178726310E-002
 Born           2   3.0466453273646176E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3604275360294249     
 Born           1   2.4049406178257442E-002
 Born           2   3.0466453280897954E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8552700567239810     
 Born           1   2.4049406176823853E-002
 Born           2   3.0466453283360787E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4317642799343151     
 Born           1   2.6156876769053653E-002
 Born           2   3.4480754732922428E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4365489775692204     
 Born           1   2.4049406176387268E-002
 Born           2   3.0466453284523272E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8552700562280577     
 Born           1   2.4049406177872986E-002
 Born           2   3.0466453263818964E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4365489771710402     
 Born           1   2.6156876768581763E-002
 Born           2   3.4480754723226185E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4235060107084698     
 Born           1   2.4049406177750140E-002
 Born           2   3.0466453268798759E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8552700557530653     
 Born           1   2.4049406176002784E-002
 Born           2   3.0466453286760330E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3604275314042735     
 Born           1   2.4049406175864124E-002
 Born           2   3.0466453271068478E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4317642792358649     
 Born           1   2.6156876768220854E-002
 Born           2   3.4480754729269351E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.475603244503070     
 Born           1   1.9350685094286377E-002
 Born           2   1.7902725367820871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8770706399404968     
 Born           1   2.7011212595063644E-002
 Born           2   3.6003057947719432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4294164353663117     
 Born           1   2.4840546070780466E-002
 Born           2   3.1813729913686779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672472203451136     
 Born           1   2.4840546070328238E-002
 Born           2   3.1813729903880597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8672976596654856     
 Born           1   2.4840546069265838E-002
 Born           2   3.1813729912595848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4378815100496549     
 Born           1   2.7011212594738637E-002
 Born           2   3.6003057946017492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4525027120054865     
 Born           1   2.4840546068812808E-002
 Born           2   3.1813729923079846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8672976591709096     
 Born           1   2.4840546069943438E-002
 Born           2   3.1813729905603483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4525027115131985     
 Born           1   2.7011212594270150E-002
 Born           2   3.6003057938626804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4294164346651024     
 Born           1   2.4840546069832607E-002
 Born           2   3.1813729911388142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8672976586969714     
 Born           1   2.4840546068434475E-002
 Born           2   3.1813729913199545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672472157422759     
 Born           1   2.4840546068292245E-002
 Born           2   3.1813729920487986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4378815093526702     
 Born           1   2.7011212593966154E-002
 Born           2   3.6003057943510654E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.46772802789008     
 Born           1   1.9350685094286377E-002
 Born           2   1.7902725367820871E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8770706399404968     
 Born           1   2.7011212595063644E-002
 Born           2   3.6003057947719432E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4294164353663117     
 Born           1   2.4840546070780466E-002
 Born           2   3.1813729913686779E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3672472203451136     
 Born           1   2.4840546070328238E-002
 Born           2   3.1813729903880597E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8672976596654856     
 Born           1   2.4840546069265838E-002
 Born           2   3.1813729912595848E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4378815100496549     
 Born           1   2.7011212594738637E-002
 Born           2   3.6003057946017492E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4525027120054865     
 Born           1   2.4840546068812808E-002
 Born           2   3.1813729923079846E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8672976591709096     
 Born           1   2.4840546069943438E-002
 Born           2   3.1813729905603483E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4525027115131985     
 Born           1   2.7011212594270150E-002
 Born           2   3.6003057938626804E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4294164346651024     
 Born           1   2.4840546069832607E-002
 Born           2   3.1813729911388142E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8672976586969714     
 Born           1   2.4840546068434475E-002
 Born           2   3.1813729913199545E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3672472157422759     
 Born           1   2.4840546068292245E-002
 Born           2   3.1813729920487986E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4378815093526702     
 Born           1   2.7011212593966154E-002
 Born           2   3.6003057943510654E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.283193387782688     
 Born           1   1.9801808511284002E-002
 Born           2   1.8507167594471664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3587675438253353     
 Born           1   2.7634722039651151E-002
 Born           2   3.7231802584740729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4135238678793400     
 Born           1   2.5419592282289943E-002
 Born           2   3.2901757990205835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3527824073654116     
 Born           1   2.5419592281835737E-002
 Born           2   3.2901757995251400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356418815464730     
 Born           1   2.5419592281469193E-002
 Born           2   3.2901758006872489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4221183571992131     
 Born           1   2.7634722039358545E-002
 Born           2   3.7231802573144705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4284150470749530     
 Born           1   2.5419592281054084E-002
 Born           2   3.2901758002000322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356418810604342     
 Born           1   2.5419592281484490E-002
 Born           2   3.2901757997452432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4284150464520069     
 Born           1   2.7634722038951395E-002
 Born           2   3.7231802574119776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4135238671891384     
 Born           1   2.5419592281386474E-002
 Born           2   3.2901757994030074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356418805943786     
 Born           1   2.5419592280724438E-002
 Born           2   3.2901757988203707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3527824028575979     
 Born           1   2.5419592280594368E-002
 Born           2   3.2901758005250977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4221183565137010     
 Born           1   2.7634722038682839E-002
 Born           2   3.7231802579843624E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.21983231531533     
 Born           1   1.9801808511284002E-002
 Born           2   1.8507167594471664E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3587675438253353     
 Born           1   2.7634722039651151E-002
 Born           2   3.7231802584740729E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4135238678793400     
 Born           1   2.5419592282289943E-002
 Born           2   3.2901757990205835E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3527824073654116     
 Born           1   2.5419592281835737E-002
 Born           2   3.2901757995251400E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8356418815464730     
 Born           1   2.5419592281469193E-002
 Born           2   3.2901758006872489E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4221183571992131     
 Born           1   2.7634722039358545E-002
 Born           2   3.7231802573144705E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4284150470749530     
 Born           1   2.5419592281054084E-002
 Born           2   3.2901758002000322E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8356418810604342     
 Born           1   2.5419592281484490E-002
 Born           2   3.2901757997452432E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4284150464520069     
 Born           1   2.7634722038951395E-002
 Born           2   3.7231802574119776E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4135238671891384     
 Born           1   2.5419592281386474E-002
 Born           2   3.2901757994030074E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8356418805943786     
 Born           1   2.5419592280724438E-002
 Born           2   3.2901757988203707E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3527824028575979     
 Born           1   2.5419592280594368E-002
 Born           2   3.2901758005250977E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4221183565137010     
 Born           1   2.7634722038682839E-002
 Born           2   3.7231802579843624E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.533662645503426     
 Born           1   2.0024250004682449E-002
 Born           2   1.8897557295413226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6423810101747414     
 Born           1   2.7954369184791848E-002
 Born           2   3.8050178686159934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3728039448014657     
 Born           1   2.5719102183148497E-002
 Born           2   3.3627210109870591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3140399058110419     
 Born           1   2.5719102182732132E-002
 Born           2   3.3627210112712102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542339739139123     
 Born           1   2.5719102183382431E-002
 Born           2   3.3627210118874301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3814304348551749     
 Born           1   2.7954369184562483E-002
 Born           2   3.8050178682636663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3584941496196130     
 Born           1   2.5719102182990745E-002
 Born           2   3.3627210118421985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542339734437551     
 Born           1   2.5719102182416975E-002
 Born           2   3.3627210097808022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3584941488395925     
 Born           1   2.7954369184236709E-002
 Born           2   3.8050178685127082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3728039441324644     
 Born           1   2.5719102182370755E-002
 Born           2   3.3627210085373213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542339729925773     
 Born           1   2.5719102182719420E-002
 Born           2   3.3627210100912229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3140399014712725     
 Born           1   2.5719102182624545E-002
 Born           2   3.3627210095883340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3814304341913926     
 Born           1   2.7954369184007330E-002
 Born           2   3.8050178680951921E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.07151488187719     
 Born           1   2.0024250004682449E-002
 Born           2   1.8897557295413226E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6423810101747414     
 Born           1   2.7954369184791848E-002
 Born           2   3.8050178686159934E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3728039448014657     
 Born           1   2.5719102183148497E-002
 Born           2   3.3627210109870591E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3140399058110419     
 Born           1   2.5719102182732132E-002
 Born           2   3.3627210112712102E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7542339739139123     
 Born           1   2.5719102183382431E-002
 Born           2   3.3627210118874301E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3814304348551749     
 Born           1   2.7954369184562483E-002
 Born           2   3.8050178682636663E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3584941496196130     
 Born           1   2.5719102182990745E-002
 Born           2   3.3627210118421985E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7542339734437551     
 Born           1   2.5719102182416975E-002
 Born           2   3.3627210097808022E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3584941488395925     
 Born           1   2.7954369184236709E-002
 Born           2   3.8050178685127082E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3728039441324644     
 Born           1   2.5719102182370755E-002
 Born           2   3.3627210085373213E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7542339729925773     
 Born           1   2.5719102182719420E-002
 Born           2   3.3627210100912229E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3140399014712725     
 Born           1   2.5719102182624545E-002
 Born           2   3.3627210095883340E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3814304341913926     
 Born           1   2.7954369184007330E-002
 Born           2   3.8050178680951921E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.659086178347494     
 Born           1   2.0006557018162327E-002
 Born           2   1.9052853612645192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7031537926431284     
 Born           1   2.7950053035670299E-002
 Born           2   3.8409797858577726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3091395627675619     
 Born           1   2.5720286227661308E-002
 Born           2   3.3947190187547493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2528125601462561     
 Born           1   2.5720286227289644E-002
 Born           2   3.3947190187780352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268370838568886     
 Born           1   2.5720286229152081E-002
 Born           2   3.3947190201061300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3176979903492705     
 Born           1   2.7950053035495592E-002
 Born           2   3.8409797868005955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2459533677865684     
 Born           1   2.5720286228788275E-002
 Born           2   3.3947190196213941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268370834084029     
 Born           1   2.5720286227027368E-002
 Born           2   3.3947190188034076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2459533668427358     
 Born           1   2.7950053035287036E-002
 Born           2   3.8409797846660711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3091395621279074     
 Born           1   2.5720286227011960E-002
 Born           2   3.3947190192458847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268370829776702     
 Born           1   2.5720286228578547E-002
 Born           2   3.3947190193651395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2528125560305488     
 Born           1   2.5720286228524365E-002
 Born           2   3.3947190190701972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3176979897153789     
 Born           1   2.7950053035126526E-002
 Born           2   3.8409797843669113E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.78917698027112     
 Born           1   2.0006557018162327E-002
 Born           2   1.9052853612645192E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7031537926431284     
 Born           1   2.7950053035670299E-002
 Born           2   3.8409797858577726E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3091395627675619     
 Born           1   2.5720286227661308E-002
 Born           2   3.3947190187547493E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2528125601462561     
 Born           1   2.5720286227289644E-002
 Born           2   3.3947190187780352E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6268370838568886     
 Born           1   2.5720286229152081E-002
 Born           2   3.3947190201061300E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3176979903492705     
 Born           1   2.7950053035495592E-002
 Born           2   3.8409797868005955E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2459533677865684     
 Born           1   2.5720286228788275E-002
 Born           2   3.3947190196213941E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6268370834084029     
 Born           1   2.5720286227027368E-002
 Born           2   3.3947190188034076E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2459533668427358     
 Born           1   2.7950053035287036E-002
 Born           2   3.8409797846660711E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3091395621279074     
 Born           1   2.5720286227011960E-002
 Born           2   3.3947190192458847E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6268370829776702     
 Born           1   2.5720286228578547E-002
 Born           2   3.3947190193651395E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2528125560305488     
 Born           1   2.5720286228524365E-002
 Born           2   3.3947190190701972E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3176979897153789     
 Born           1   2.7950053035126526E-002
 Born           2   3.8409797843669113E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.701879582058751     
 Born           1   1.9785351614975535E-002
 Born           2   1.8998230032810684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6395349084644213     
 Born           1   2.7666194481568158E-002
 Born           2   3.8351613980374306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2294037354362137     
 Born           1   2.5463741266532471E-002
 Born           2   3.3897756158553067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1757718672502135     
 Born           1   2.5463741266216002E-002
 Born           2   3.3897756166871832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672147659240622     
 Born           1   2.5463741269274292E-002
 Born           2   3.3897756172915148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2378115611579048     
 Born           1   2.7666194481461053E-002
 Born           2   3.8351613992371471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1032282393759409     
 Born           1   2.5463741268978043E-002
 Born           2   3.3897756167434248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672147655002394     
 Born           1   2.5463741266012689E-002
 Born           2   3.3897756158677832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1032282382832541     
 Born           1   2.7666194481343845E-002
 Born           2   3.8351613992675115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2294037348302602     
 Born           1   2.5463741266050631E-002
 Born           2   3.3897756161453369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672147650928471     
 Born           1   2.5463741268833009E-002
 Born           2   3.3897756168955228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1757718633852807     
 Born           1   2.5463741268823694E-002
 Born           2   3.3897756162065713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2378115605581979     
 Born           1   2.7666194481277193E-002
 Born           2   3.8351613983242285E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.32966079669939     
 Born           1   1.9785351614975535E-002
 Born           2   1.8998230032810684E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6395349084644213     
 Born           1   2.7666194481568158E-002
 Born           2   3.8351613980374306E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2294037354362137     
 Born           1   2.5463741266532471E-002
 Born           2   3.3897756158553067E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1757718672502135     
 Born           1   2.5463741266216002E-002
 Born           2   3.3897756166871832E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4672147659240622     
 Born           1   2.5463741269274292E-002
 Born           2   3.3897756172915148E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2378115611579048     
 Born           1   2.7666194481461053E-002
 Born           2   3.8351613992371471E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1032282393759409     
 Born           1   2.5463741268978043E-002
 Born           2   3.3897756167434248E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4672147655002394     
 Born           1   2.5463741266012689E-002
 Born           2   3.3897756158677832E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1032282382832541     
 Born           1   2.7666194481343845E-002
 Born           2   3.8351613992675115E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2294037348302602     
 Born           1   2.5463741266050631E-002
 Born           2   3.3897756161453369E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4672147650928471     
 Born           1   2.5463741268833009E-002
 Born           2   3.3897756168955228E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1757718633852807     
 Born           1   2.5463741268823694E-002
 Born           2   3.3897756162065713E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2378115605581979     
 Born           1   2.7666194481277193E-002
 Born           2   3.8351613983242285E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.267804146163876     
 Born           1   1.9432414363996189E-002
 Born           2   1.8795062175679165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4582516868524529     
 Born           1   2.7196834353713593E-002
 Born           2   3.7990107794851842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1434948196896100     
 Born           1   2.5035802499435735E-002
 Born           2   3.3579978002686104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0925590143684238     
 Born           1   2.5035802499155796E-002
 Born           2   3.3579978002656065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2951960088537611     
 Born           1   2.5035802503275931E-002
 Born           2   3.3579978016919510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1517017760271830     
 Born           1   2.7196834353682347E-002
 Born           2   3.7990107792457401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9484106883924519     
 Born           1   2.5035802503035443E-002
 Born           2   3.3579978014322968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2951960084545071     
 Born           1   2.5035802499013941E-002
 Born           2   3.3579977995717862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9484106871809410     
 Born           1   2.7196834353668414E-002
 Born           2   3.7990107802198782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1434948191174246     
 Born           1   2.5035802499095428E-002
 Born           2   3.3579977997780516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2951960080704046     
 Born           1   2.5035802502953793E-002
 Born           2   3.3579978019903513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0925590107497318     
 Born           1   2.5035802502968031E-002
 Born           2   3.3579978015085034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1517017754616070     
 Born           1   2.7196834353655865E-002
 Born           2   3.7990107803988461E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.98671178722350     
 Born           1   1.9432414363996189E-002
 Born           2   1.8795062175679165E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4582516868524529     
 Born           1   2.7196834353713593E-002
 Born           2   3.7990107794851842E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1434948196896100     
 Born           1   2.5035802499435735E-002
 Born           2   3.3579978002686104E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0925590143684238     
 Born           1   2.5035802499155796E-002
 Born           2   3.3579978002656065E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2951960088537611     
 Born           1   2.5035802503275931E-002
 Born           2   3.3579978016919510E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1517017760271830     
 Born           1   2.7196834353682347E-002
 Born           2   3.7990107792457401E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9484106883924519     
 Born           1   2.5035802503035443E-002
 Born           2   3.3579978014322968E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2951960084545071     
 Born           1   2.5035802499013941E-002
 Born           2   3.3579977995717862E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9484106871809410     
 Born           1   2.7196834353668414E-002
 Born           2   3.7990107802198782E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1434948191174246     
 Born           1   2.5035802499095428E-002
 Born           2   3.3579977997780516E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2951960080704046     
 Born           1   2.5035802502953793E-002
 Born           2   3.3579978019903513E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0925590107497318     
 Born           1   2.5035802502968031E-002
 Born           2   3.3579978015085034E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1517017754616070     
 Born           1   2.7196834353655865E-002
 Born           2   3.7990107803988461E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.233849994663878     
 Born           1   1.9031146030426594E-002
 Born           2   1.8519349575085055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2053104324024524     
 Born           1   2.6654882762570612E-002
 Born           2   3.7472907365193231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0615787681283115     
 Born           1   2.4540271302946354E-002
 Born           2   3.3124268541524917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0130944376910067     
 Born           1   2.4540271302711209E-002
 Born           2   3.3124268565829030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311498036251466     
 Born           1   2.4540271307662100E-002
 Born           2   3.3124268571835449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0695716708277616     
 Born           1   2.6654882762571174E-002
 Born           2   3.7472907382224557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8001838461703157     
 Born           1   2.4540271307458814E-002
 Born           2   3.3124268573762476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311498032478253     
 Born           1   2.4540271302604808E-002
 Born           2   3.3124268553848508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8001838448745411     
 Born           1   2.6654882762658323E-002
 Born           2   3.7472907374694610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0615787675864499     
 Born           1   2.4540271302721565E-002
 Born           2   3.3124268565130458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311498028845621     
 Born           1   2.4540271307431995E-002
 Born           2   3.3124268571142807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0130944342895103     
 Born           1   2.4540271307480391E-002
 Born           2   3.3124268570502355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0695716702927314     
 Born           1   2.6654882762697875E-002
 Born           2   3.7472907368623708E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.55663791540951     
 Born           1   1.9031146030426594E-002
 Born           2   1.8519349575085055E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2053104324024524     
 Born           1   2.6654882762570612E-002
 Born           2   3.7472907365193231E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0615787681283115     
 Born           1   2.4540271302946354E-002
 Born           2   3.3124268541524917E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0130944376910067     
 Born           1   2.4540271302711209E-002
 Born           2   3.3124268565829030E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1311498036251466     
 Born           1   2.4540271307662100E-002
 Born           2   3.3124268571835449E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0695716708277616     
 Born           1   2.6654882762571174E-002
 Born           2   3.7472907382224557E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8001838461703157     
 Born           1   2.4540271307458814E-002
 Born           2   3.3124268573762476E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1311498032478253     
 Born           1   2.4540271302604808E-002
 Born           2   3.3124268553848508E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8001838448745411     
 Born           1   2.6654882762658323E-002
 Born           2   3.7472907374694610E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0615787675864499     
 Born           1   2.4540271302721565E-002
 Born           2   3.3124268565130458E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1311498028845621     
 Born           1   2.4540271307431995E-002
 Born           2   3.3124268571142807E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0130944342895103     
 Born           1   2.4540271307480391E-002
 Born           2   3.3124268570502355E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0695716702927314     
 Born           1   2.6654882762697875E-002
 Born           2   3.7472907368623708E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.421271491528692     
 Born           1   1.8656370104253039E-002
 Born           2   1.8241845181357701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9506410826194127     
 Born           1   2.6144018821941745E-002
 Born           2   3.6941051096685732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9920482777689463     
 Born           1   2.4072539877172849E-002
 Born           2   3.2655259600559485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9455806025446116     
 Born           1   2.4072539876969626E-002
 Born           2   3.2655259599023137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9918947953113912     
 Born           1   2.4072539882530285E-002
 Born           2   3.2655259616509455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9998471917125700     
 Born           1   2.6144018821983372E-002
 Born           2   3.6941051096367017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6740400752718481     
 Born           1   2.4072539882358912E-002
 Born           2   3.2655259617157652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9918947949517247     
 Born           1   2.4072539876911353E-002
 Born           2   3.2655259608615257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6740400739225030     
 Born           1   2.6144018822135070E-002
 Born           2   3.6941051103402195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9920482772515902     
 Born           1   2.4072539877053566E-002
 Born           2   3.2655259596636503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9918947946052583     
 Born           1   2.4072539882378112E-002
 Born           2   3.2655259616949532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9455805993162403     
 Born           1   2.4072539882440923E-002
 Born           2   3.2655259613147262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9998471912021900     
 Born           1   2.6144018822204670E-002
 Born           2   3.6941051107506733E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.93143850001570     
 Born           1   1.8656370104253039E-002
 Born           2   1.8241845181357701E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9506410826194127     
 Born           1   2.6144018821941745E-002
 Born           2   3.6941051096685732E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9920482777689463     
 Born           1   2.4072539877172849E-002
 Born           2   3.2655259600559485E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9455806025446116     
 Born           1   2.4072539876969626E-002
 Born           2   3.2655259599023137E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9918947953113912     
 Born           1   2.4072539882530285E-002
 Born           2   3.2655259616509455E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9998471917125700     
 Born           1   2.6144018821983372E-002
 Born           2   3.6941051096367017E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6740400752718481     
 Born           1   2.4072539882358912E-002
 Born           2   3.2655259617157652E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9918947949517247     
 Born           1   2.4072539876911353E-002
 Born           2   3.2655259608615257E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6740400739225030     
 Born           1   2.6144018822135070E-002
 Born           2   3.6941051103402195E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9920482772515902     
 Born           1   2.4072539877053566E-002
 Born           2   3.2655259596636503E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9918947946052583     
 Born           1   2.4072539882378112E-002
 Born           2   3.2655259616949532E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9455805993162403     
 Born           1   2.4072539882440923E-002
 Born           2   3.2655259613147262E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9998471912021900     
 Born           1   2.6144018822204670E-002
 Born           2   3.6941051107506733E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.405117530855247     
 Born           1   1.8364306910473298E-002
 Born           2   1.8017202270493852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7457769401045855     
 Born           1   2.5743577946577723E-002
 Born           2   3.6505616359340909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9407699158668368     
 Born           1   2.3705646959202523E-002
 Born           2   3.2271129474865674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8957595965523768     
 Born           1   2.3705646959031108E-002
 Born           2   3.2271129464791348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8891891640765741     
 Born           1   2.3705646964966919E-002
 Born           2   3.2271129474938227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9484199501814186     
 Born           1   2.5743577946649127E-002
 Born           2   3.6505616351187472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5808551768931056     
 Born           1   2.3705646964830723E-002
 Born           2   3.2271129477483005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8891891637294340     
 Born           1   2.3705646958990179E-002
 Born           2   3.2271129469266623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5808551755134426     
 Born           1   2.5743577946844100E-002
 Born           2   3.6505616356337927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9407699153669351     
 Born           1   2.3705646959147886E-002
 Born           2   3.2271129455438255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8891891633949123     
 Born           1   2.3705646964862236E-002
 Born           2   3.2271129481791374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8957595934458735     
 Born           1   2.3705646964930032E-002
 Born           2   3.2271129487724854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9484199496885533     
 Born           1   2.5743577946933750E-002
 Born           2   3.6505616366356571E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.13990988913974     
 Born           1   1.8364306910473298E-002
 Born           2   1.8017202270493852E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7457769401045855     
 Born           1   2.5743577946577723E-002
 Born           2   3.6505616359340909E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9407699158668368     
 Born           1   2.3705646959202523E-002
 Born           2   3.2271129474865674E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8957595965523768     
 Born           1   2.3705646959031108E-002
 Born           2   3.2271129464791348E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8891891640765741     
 Born           1   2.3705646964966919E-002
 Born           2   3.2271129474938227E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9484199501814186     
 Born           1   2.5743577946649127E-002
 Born           2   3.6505616351187472E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5808551768931056     
 Born           1   2.3705646964830723E-002
 Born           2   3.2271129477483005E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8891891637294340     
 Born           1   2.3705646958990179E-002
 Born           2   3.2271129469266623E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5808551755134426     
 Born           1   2.5743577946844100E-002
 Born           2   3.6505616356337927E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9407699153669351     
 Born           1   2.3705646959147886E-002
 Born           2   3.2271129455438255E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8891891633949123     
 Born           1   2.3705646964862236E-002
 Born           2   3.2271129481791374E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8957595934458735     
 Born           1   2.3705646964930032E-002
 Born           2   3.2271129487724854E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9484199496885533     
 Born           1   2.5743577946933750E-002
 Born           2   3.6505616366356571E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.487909612874425     
 Born           1   1.8191098398332221E-002
 Born           2   1.7881355873712108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6226634334003442     
 Born           1   2.5505288950536737E-002
 Born           2   3.6240713321538276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9112653477289130     
 Born           1   2.3487239553694958E-002
 Born           2   3.2037393583470941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8670835803944046     
 Born           1   2.3487239553533393E-002
 Born           2   3.2037393588029293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8300923886954963     
 Born           1   2.3487239559651638E-002
 Born           2   3.2037393607884694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9188277587215687     
 Born           1   2.5505288950620653E-002
 Born           2   3.6240713323405869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5271864822156829     
 Born           1   2.3487239559533628E-002
 Born           2   3.2037393604479046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8300923883553915     
 Born           1   2.3487239553503885E-002
 Born           2   3.2037393581853508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5271864808217868     
 Born           1   2.5505288950826467E-002
 Born           2   3.6240713329836109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9112653472388168     
 Born           1   2.3487239553659528E-002
 Born           2   3.2037393588434859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8300923880275648     
 Born           1   2.3487239559588136E-002
 Born           2   3.2037393594632281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8670835773559573     
 Born           1   2.3487239559665918E-002
 Born           2   3.2037393604808508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9188277582385280     
 Born           1   2.5505288950940362E-002
 Born           2   3.6240713327094026E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.61672419725528     
 Born           1   1.8191098398332221E-002
 Born           2   1.7881355873712108E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6226634334003442     
 Born           1   2.5505288950536737E-002
 Born           2   3.6240713321538276E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9112653477289130     
 Born           1   2.3487239553694958E-002
 Born           2   3.2037393583470941E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8670835803944046     
 Born           1   2.3487239553533393E-002
 Born           2   3.2037393588029293E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8300923886954963     
 Born           1   2.3487239559651638E-002
 Born           2   3.2037393607884694E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9188277587215687     
 Born           1   2.5505288950620653E-002
 Born           2   3.6240713323405869E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5271864822156829     
 Born           1   2.3487239559533628E-002
 Born           2   3.2037393604479046E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8300923883553915     
 Born           1   2.3487239553503885E-002
 Born           2   3.2037393581853508E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5271864808217868     
 Born           1   2.5505288950826467E-002
 Born           2   3.6240713329836109E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9112653472388168     
 Born           1   2.3487239553659528E-002
 Born           2   3.2037393588434859E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8300923880275648     
 Born           1   2.3487239559588136E-002
 Born           2   3.2037393594632281E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8670835773559573     
 Born           1   2.3487239559665918E-002
 Born           2   3.2037393604808508E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9188277582385280     
 Born           1   2.5505288950940362E-002
 Born           2   3.6240713327094026E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.290761098874789     
 Born           1   1.7483499708761712E-002
 Born           2   1.7311270620426229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1136390475121853     
 Born           1   2.4526641722047157E-002
 Born           2   3.5119299970020151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7959527537364519     
 Born           1   2.2589773401398398E-002
 Born           2   3.1047665823488720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7549489723909999     
 Born           1   2.2589773401275222E-002
 Born           2   3.1047665818120374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991126736736807     
 Born           1   2.2589773408038420E-002
 Born           2   3.1047665835461910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8031606987036741     
 Born           1   2.4526641722179589E-002
 Born           2   3.5119299960783046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3171170086073185     
 Born           1   2.2589773407943436E-002
 Born           2   3.1047665849307422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991126733599517     
 Born           1   2.2589773401283153E-002
 Born           2   3.1047665827728574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3171170071781235     
 Born           1   2.4526641722459237E-002
 Born           2   3.5119299973894391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7959527532832904     
 Born           1   2.2589773401471332E-002
 Born           2   3.1047665825821557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991126730572760     
 Born           1   2.2589773408046378E-002
 Born           2   3.1047665836696748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7549489696054912     
 Born           1   2.2589773408152838E-002
 Born           2   3.1047665839728401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8031606982576001     
 Born           1   2.4526641722622693E-002
 Born           2   3.5119299969238949E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.29171901388588     
 Born           1   1.7483499708761712E-002
 Born           2   1.7311270620426229E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1136390475121853     
 Born           1   2.4526641722047157E-002
 Born           2   3.5119299970020151E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7959527537364519     
 Born           1   2.2589773401398398E-002
 Born           2   3.1047665823488720E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7549489723909999     
 Born           1   2.2589773401275222E-002
 Born           2   3.1047665818120374E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5991126736736807     
 Born           1   2.2589773408038420E-002
 Born           2   3.1047665835461910E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8031606987036741     
 Born           1   2.4526641722179589E-002
 Born           2   3.5119299960783046E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3171170086073185     
 Born           1   2.2589773407943436E-002
 Born           2   3.1047665849307422E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5991126733599517     
 Born           1   2.2589773401283153E-002
 Born           2   3.1047665827728574E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3171170071781235     
 Born           1   2.4526641722459237E-002
 Born           2   3.5119299973894391E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7959527532832904     
 Born           1   2.2589773401471332E-002
 Born           2   3.1047665825821557E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5991126730572760     
 Born           1   2.2589773408046378E-002
 Born           2   3.1047665836696748E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7549489696054912     
 Born           1   2.2589773408152838E-002
 Born           2   3.1047665839728401E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8031606982576001     
 Born           1   2.4526641722622693E-002
 Born           2   3.5119299969238949E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.81425934613340     
 Born           1   1.4858204498843144E-002
 Born           2   1.5074508328338044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2600262553373875     
 Born           1   2.0846464008175906E-002
 Born           2   3.0631248733332093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4108378923212133     
 Born           1   1.9211046760364302E-002
 Born           2   2.7084624169026184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3799118035806361     
 Born           1   1.9211046760320549E-002
 Born           2   2.7084624163812405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8275869096664499     
 Born           1   1.9211046767866887E-002
 Born           2   2.7084624179517741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4167500135549200     
 Born           1   2.0846464008395193E-002
 Born           2   3.0631248739542512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6126360812704172     
 Born           1   1.9211046767859837E-002
 Born           2   2.7084624180187283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8275869094306660     
 Born           1   1.9211046760423900E-002
 Born           2   2.7084624158293965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6126360799092465     
 Born           1   2.0846464008785818E-002
 Born           2   3.0631248743383664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4108378919784688     
 Born           1   1.9211046760635182E-002
 Born           2   2.7084624164682586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8275869092026258     
 Born           1   1.9211046768035700E-002
 Born           2   2.7084624181327173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3799118015210006     
 Born           1   1.9211046768182222E-002
 Born           2   2.7084624178734428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4167500132186037     
 Born           1   2.0846464009026792E-002
 Born           2   3.0631248733560989E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.39076481113369     
 Born           1   1.4858204498843144E-002
 Born           2   1.5074508328338044E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2600262553373875     
 Born           1   2.0846464008175906E-002
 Born           2   3.0631248733332093E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4108378923212133     
 Born           1   1.9211046760364302E-002
 Born           2   2.7084624169026184E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3799118035806361     
 Born           1   1.9211046760320549E-002
 Born           2   2.7084624163812405E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8275869096664499     
 Born           1   1.9211046767866887E-002
 Born           2   2.7084624179517741E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4167500135549200     
 Born           1   2.0846464008395193E-002
 Born           2   3.0631248739542512E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6126360812704172     
 Born           1   1.9211046767859837E-002
 Born           2   2.7084624180187283E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8275869094306660     
 Born           1   1.9211046760423900E-002
 Born           2   2.7084624158293965E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6126360799092465     
 Born           1   2.0846464008785818E-002
 Born           2   3.0631248743383664E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4108378919784688     
 Born           1   1.9211046760635182E-002
 Born           2   2.7084624164682586E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8275869092026258     
 Born           1   1.9211046768035700E-002
 Born           2   2.7084624181327173E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3799118015210006     
 Born           1   1.9211046768182222E-002
 Born           2   2.7084624178734428E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4167500132186037     
 Born           1   2.0846464009026792E-002
 Born           2   3.0631248733560989E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.097452942965958     
 Born           1   1.2269788828507553E-002
 Born           2   1.2768269979342888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6395830890597924     
 Born           1   1.7174481097465357E-002
 Born           2   2.5927897725594560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0702679357091944     
 Born           1   1.5836646385545560E-002
 Born           2   2.2929898593506103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0476730732468467     
 Born           1   1.5836646385528515E-002
 Born           2   2.2929898589822479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451648098445029     
 Born           1   1.5836646392436621E-002
 Born           2   2.2929898607666705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0748981328639529     
 Born           1   1.7174481097680782E-002
 Born           2   2.5927897725275239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0223929486263845     
 Born           1   1.5836646392441939E-002
 Born           2   2.2929898610646777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451648096689846     
 Born           1   1.5836646385634569E-002
 Born           2   2.2929898589672774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0223929502758349     
 Born           1   1.7174481098063063E-002
 Born           2   2.5927897723685002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0702679354531519     
 Born           1   1.5836646385840945E-002
 Born           2   2.2929898597588873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451648094989495     
 Born           1   1.5836646392638497E-002
 Born           2   2.2929898613585961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0476730717261418     
 Born           1   1.5836646392780172E-002
 Born           2   2.2929898610207431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0748981326131157     
 Born           1   1.7174481098295568E-002
 Born           2   2.5927897731497689E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.61061321659963     
 Born           1   1.2269788828507553E-002
 Born           2   1.2768269979342888E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6395830890597924     
 Born           1   1.7174481097465357E-002
 Born           2   2.5927897725594560E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0702679357091944     
 Born           1   1.5836646385545560E-002
 Born           2   2.2929898593506103E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0476730732468467     
 Born           1   1.5836646385528515E-002
 Born           2   2.2929898589822479E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1451648098445029     
 Born           1   1.5836646392436621E-002
 Born           2   2.2929898607666705E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0748981328639529     
 Born           1   1.7174481097680782E-002
 Born           2   2.5927897725275239E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0223929486263845     
 Born           1   1.5836646392441939E-002
 Born           2   2.2929898610646777E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1451648096689846     
 Born           1   1.5836646385634569E-002
 Born           2   2.2929898589672774E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0223929502758349     
 Born           1   1.7174481098063063E-002
 Born           2   2.5927897723685002E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0702679354531519     
 Born           1   1.5836646385840945E-002
 Born           2   2.2929898597588873E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1451648094989495     
 Born           1   1.5836646392638497E-002
 Born           2   2.2929898613585961E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0476730717261418     
 Born           1   1.5836646392780172E-002
 Born           2   2.2929898610207431E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0748981326131157     
 Born           1   1.7174481098295568E-002
 Born           2   2.5927897731497689E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.682809768531765     
 Born           1   1.2170537954980069E-002
 Born           2   1.2767247463669265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8021872848806924     
 Born           1   1.7030651792852354E-002
 Born           2   2.5935023884875802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0115304641748770     
 Born           1   1.5707361421224791E-002
 Born           2   2.2937508618214305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99075154423455336     
 Born           1   1.5707361421223750E-002
 Born           2   2.2937508606570150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276233291628629     
 Born           1   1.5707361428487620E-002
 Born           2   2.2937508633914196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0160941741028016     
 Born           1   1.7030651793088613E-002
 Born           2   2.5935023884695672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9720432295453183     
 Born           1   1.5707361428510060E-002
 Born           2   2.2937508633945523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276233289980539     
 Born           1   1.5707361421350426E-002
 Born           2   2.2937508614900018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9720432311522096     
 Born           1   1.7030651793507608E-002
 Born           2   2.5935023883410530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0115304639337521     
 Born           1   1.5707361421570684E-002
 Born           2   2.2937508613945469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276233288381555     
 Born           1   1.5707361428730530E-002
 Born           2   2.2937508633171430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99075154281511746     
 Born           1   1.5707361428882453E-002
 Born           2   2.2937508636222866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0160941738668652     
 Born           1   1.7030651793769797E-002
 Born           2   2.5935023879083127E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.01327300806201     
 Born           1   1.2170537954980069E-002
 Born           2   1.2767247463669265E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8021872848806924     
 Born           1   1.7030651792852354E-002
 Born           2   2.5935023884875802E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0115304641748770     
 Born           1   1.5707361421224791E-002
 Born           2   2.2937508618214305E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.99075154423455336     
 Born           1   1.5707361421223750E-002
 Born           2   2.2937508606570150E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0276233291628629     
 Born           1   1.5707361428487620E-002
 Born           2   2.2937508633914196E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0160941741028016     
 Born           1   1.7030651793088613E-002
 Born           2   2.5935023884695672E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9720432295453183     
 Born           1   1.5707361428510060E-002
 Born           2   2.2937508633945523E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0276233289980539     
 Born           1   1.5707361421350426E-002
 Born           2   2.2937508614900018E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9720432311522096     
 Born           1   1.7030651793507608E-002
 Born           2   2.5935023883410530E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0115304639337521     
 Born           1   1.5707361421570684E-002
 Born           2   2.2937508613945469E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0276233288381555     
 Born           1   1.5707361428730530E-002
 Born           2   2.2937508633171430E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.99075154281511746     
 Born           1   1.5707361428882453E-002
 Born           2   2.2937508636222866E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0160941738668652     
 Born           1   1.7030651793769797E-002
 Born           2   2.5935023879083127E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.380514697836098     
 Born           1   1.3117185331166112E-002
 Born           2   1.3813100442488119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8826691987561288     
 Born           1   1.8380955702295435E-002
 Born           2   2.8110223026229863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0309230652053867     
 Born           1   1.6954908780355535E-002
 Born           2   2.4862046170921914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0106602966934086     
 Born           1   1.6954908780384310E-002
 Born           2   2.4862046174904375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668647426856390     
 Born           1   1.6954908789062514E-002
 Born           2   2.4862046197988703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0359428997651832     
 Born           1   1.8380955702588943E-002
 Born           2   2.8110223023757675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9453458237033747     
 Born           1   1.6954908789135668E-002
 Born           2   2.4862046190362523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668647425196567     
 Born           1   1.6954908780562737E-002
 Born           2   2.4862046169517177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9453458252865385     
 Born           1   1.8380955703122381E-002
 Born           2   2.8110223030602288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0309230649611476     
 Born           1   1.6954908780839620E-002
 Born           2   2.4862046173475007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668647423581739     
 Born           1   1.6954908789414296E-002
 Born           2   2.4862046181010391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0106602952812107     
 Born           1   1.6954908789605868E-002
 Born           2   2.4862046190326012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0359428995267825     
 Born           1   1.8380955703447398E-002
 Born           2   2.8110223031447010E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.91875832164726     
 Born           1   1.3117185331166112E-002
 Born           2   1.3813100442488119E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8826691987561288     
 Born           1   1.8380955702295435E-002
 Born           2   2.8110223026229863E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0309230652053867     
 Born           1   1.6954908780355535E-002
 Born           2   2.4862046170921914E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0106602966934086     
 Born           1   1.6954908780384310E-002
 Born           2   2.4862046174904375E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0668647426856390     
 Born           1   1.6954908789062514E-002
 Born           2   2.4862046197988703E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0359428997651832     
 Born           1   1.8380955702588943E-002
 Born           2   2.8110223023757675E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9453458237033747     
 Born           1   1.6954908789135668E-002
 Born           2   2.4862046190362523E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0668647425196567     
 Born           1   1.6954908780562737E-002
 Born           2   2.4862046169517177E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9453458252865385     
 Born           1   1.8380955703122381E-002
 Born           2   2.8110223030602288E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0309230649611476     
 Born           1   1.6954908780839620E-002
 Born           2   2.4862046173475007E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0668647423581739     
 Born           1   1.6954908789414296E-002
 Born           2   2.4862046181010391E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0106602952812107     
 Born           1   1.6954908789605868E-002
 Born           2   2.4862046190326012E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0359428995267825     
 Born           1   1.8380955703447398E-002
 Born           2   2.8110223031447010E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.873116371831735     
 Born           1   1.4127088236318584E-002
 Born           2   1.4925452108367869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1540833117557066     
 Born           1   1.9833547739054422E-002
 Born           2   3.0441448535347568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0534285185179078     
 Born           1   1.8296799581613836E-002
 Born           2   2.6924616447619108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0337120318935473     
 Born           1   1.8296799581684609E-002
 Born           2   2.6924616452289682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123853609402503     
 Born           1   1.8296799592125434E-002
 Born           2   2.6924616466910405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589578970409761     
 Born           1   1.9833547739430746E-002
 Born           2   3.0441448541842935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9770265404305130     
 Born           1   1.8296799592244901E-002
 Born           2   2.6924616465868026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123853607733434     
 Born           1   1.8296799581939981E-002
 Born           2   2.6924616444454949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9770265389251116     
 Born           1   1.9833547740099579E-002
 Born           2   3.0441448536859437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0534285182707437     
 Born           1   1.8296799582270658E-002
 Born           2   2.6924616444186527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123853606105216     
 Born           1   1.8296799592601696E-002
 Born           2   2.6924616467313834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0337120304946450     
 Born           1   1.8296799592836328E-002
 Born           2   2.6924616469772191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589578968004096     
 Born           1   1.9833547740512821E-002
 Born           2   3.0441448539730198E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.79723599240407     
 Born           1   1.4127088236318584E-002
 Born           2   1.4925452108367869E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1540833117557066     
 Born           1   1.9833547739054422E-002
 Born           2   3.0441448535347568E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0534285185179078     
 Born           1   1.8296799581613836E-002
 Born           2   2.6924616447619108E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0337120318935473     
 Born           1   1.8296799581684609E-002
 Born           2   2.6924616452289682E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1123853609402503     
 Born           1   1.8296799592125434E-002
 Born           2   2.6924616466910405E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0589578970409761     
 Born           1   1.9833547739430746E-002
 Born           2   3.0441448541842935E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9770265404305130     
 Born           1   1.8296799592244901E-002
 Born           2   2.6924616465868026E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1123853607733434     
 Born           1   1.8296799581939981E-002
 Born           2   2.6924616444454949E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9770265389251116     
 Born           1   1.9833547740099579E-002
 Born           2   3.0441448536859437E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0534285182707437     
 Born           1   1.8296799582270658E-002
 Born           2   2.6924616444186527E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1123853606105216     
 Born           1   1.8296799592601696E-002
 Born           2   2.6924616467313834E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0337120304946450     
 Born           1   1.8296799592836328E-002
 Born           2   2.6924616469772191E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0589578968004096     
 Born           1   1.9833547740512821E-002
 Born           2   3.0441448539730198E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.137383242421215     
 Born           1   1.5151913802575084E-002
 Born           2   1.6051561034054438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5884461091616355     
 Born           1   2.1321478190397432E-002
 Born           2   3.2822150826057635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0781741527115676     
 Born           1   1.9671199196863030E-002
 Born           2   2.9030961478407397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0590028780892906     
 Born           1   1.9671199196997235E-002
 Born           2   2.9030961481936563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624158758681062     
 Born           1   1.9671199209487910E-002
 Born           2   2.9030961513426924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0842425270019609     
 Born           1   2.1321478190875383E-002
 Born           2   3.2822150826772748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0325653305170208     
 Born           1   1.9671199209669636E-002
 Born           2   2.9030961509852459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624158757007828     
 Born           1   1.9671199197320657E-002
 Born           2   2.9030961473318220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0325653287936114     
 Born           1   2.1321478191704997E-002
 Born           2   3.2822150833845283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0781741524619954     
 Born           1   1.9671199197721825E-002
 Born           2   2.9030961478273823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624158755370444     
 Born           1   1.9671199210136915E-002
 Born           2   2.9030961495901280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0590028767112891     
 Born           1   1.9671199210427898E-002
 Born           2   2.9030961506884994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0842425267598734     
 Born           1   2.1321478192228738E-002
 Born           2   3.2822150827848554E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.02353217628979     
 Born           1   1.5151913802575084E-002
 Born           2   1.6051561034054438E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5884461091616355     
 Born           1   2.1321478190397432E-002
 Born           2   3.2822150826057635E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0781741527115676     
 Born           1   1.9671199196863030E-002
 Born           2   2.9030961478407397E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0590028780892906     
 Born           1   1.9671199196997235E-002
 Born           2   2.9030961481936563E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1624158758681062     
 Born           1   1.9671199209487910E-002
 Born           2   2.9030961513426924E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0842425270019609     
 Born           1   2.1321478190875383E-002
 Born           2   3.2822150826772748E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0325653305170208     
 Born           1   1.9671199209669636E-002
 Born           2   2.9030961509852459E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1624158757007828     
 Born           1   1.9671199197320657E-002
 Born           2   2.9030961473318220E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0325653287936114     
 Born           1   2.1321478191704997E-002
 Born           2   3.2822150833845283E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0781741524619954     
 Born           1   1.9671199197721825E-002
 Born           2   2.9030961478273823E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1624158755370444     
 Born           1   1.9671199210136915E-002
 Born           2   2.9030961495901280E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0590028767112891     
 Born           1   1.9671199210427898E-002
 Born           2   2.9030961506884994E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0842425267598734     
 Born           1   2.1321478192228738E-002
 Born           2   3.2822150827848554E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.840041025988540     
 Born           1   1.6106834474006879E-002
 Born           2   1.7099031183790000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.066827260664660     
 Born           1   2.2721954613833022E-002
 Born           2   3.5057681724846767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1030218300696333     
 Born           1   2.0964715062500385E-002
 Born           2   3.1008876125473669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0843440305753342     
 Born           1   2.0964715062711112E-002
 Born           2   3.1008876114710197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126316767385652     
 Born           1   2.0964715077430279E-002
 Born           2   3.1008876153187719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1096103448909280     
 Born           1   2.2721954614416999E-002
 Born           2   3.5057681721113845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0878290873233629     
 Born           1   2.0964715077688250E-002
 Born           2   3.1008876150996716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126316765715202     
 Born           1   2.0964715063109863E-002
 Born           2   3.1008876125449315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0878290853765638     
 Born           1   2.2721954615434144E-002
 Born           2   3.5057681708392989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1030218298185817     
 Born           1   2.0964715063601844E-002
 Born           2   3.1008876122863059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126316764075051     
 Born           1   2.0964715078257565E-002
 Born           2   3.1008876150330454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0843440292254067     
 Born           1   2.0964715078604118E-002
 Born           2   3.1008876155900136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1096103446482546     
 Born           1   2.2721954616087284E-002
 Born           2   3.5057681711769805E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.75078173366927     
 Born           1   1.6106834474006879E-002
 Born           2   1.7099031183790000E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.066827260664660     
 Born           1   2.2721954613833022E-002
 Born           2   3.5057681724846767E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1030218300696333     
 Born           1   2.0964715062500385E-002
 Born           2   3.1008876125473669E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0843440305753342     
 Born           1   2.0964715062711112E-002
 Born           2   3.1008876114710197E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2126316767385652     
 Born           1   2.0964715077430279E-002
 Born           2   3.1008876153187719E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1096103448909280     
 Born           1   2.2721954614416999E-002
 Born           2   3.5057681721113845E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0878290873233629     
 Born           1   2.0964715077688250E-002
 Born           2   3.1008876150996716E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2126316765715202     
 Born           1   2.0964715063109863E-002
 Born           2   3.1008876125449315E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0878290853765638     
 Born           1   2.2721954615434144E-002
 Born           2   3.5057681708392989E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1030218298185817     
 Born           1   2.0964715063601844E-002
 Born           2   3.1008876122863059E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2126316764075051     
 Born           1   2.0964715078257565E-002
 Born           2   3.1008876150330454E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0843440292254067     
 Born           1   2.0964715078604118E-002
 Born           2   3.1008876155900136E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1096103446482546     
 Born           1   2.2721954616087284E-002
 Born           2   3.5057681711769805E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.232802703049416     
 Born           1   1.6870794243054887E-002
 Born           2   1.7936041468763552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.376458323382328     
 Born           1   2.3853895070344265E-002
 Born           2   3.6861438326557578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1243313538139306     
 Born           1   2.2010139375768036E-002
 Born           2   3.2604788336987197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1060293586285457     
 Born           1   2.2010139376048669E-002
 Born           2   3.2604788317237810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556782861423508     
 Born           1   2.2010139392811160E-002
 Born           2   3.2604788357060285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1313471392155061     
 Born           1   2.3853895071028391E-002
 Born           2   3.6861438324926612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1347840392210573     
 Born           1   2.2010139393138898E-002
 Born           2   3.2604788343665719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556782859761060     
 Born           1   2.2010139376540047E-002
 Born           2   3.2604788320092637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1347840370779601     
 Born           1   2.3853895072216469E-002
 Born           2   3.6861438323693861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1243313535624775     
 Born           1   2.2010139377094704E-002
 Born           2   3.2604788322030085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556782858124853     
 Born           1   2.2010139393817234E-002
 Born           2   3.2604788348330628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1060293573092792     
 Born           1   2.2010139394210371E-002
 Born           2   3.2604788364629995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1313471389732059     
 Born           1   2.3853895072969481E-002
 Born           2   3.6861438326156836E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.83389494264873     
 Born           1   1.6870794243054887E-002
 Born           2   1.7936041468763552E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.376458323382328     
 Born           1   2.3853895070344265E-002
 Born           2   3.6861438326557578E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1243313538139306     
 Born           1   2.2010139375768036E-002
 Born           2   3.2604788336987197E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1060293586285457     
 Born           1   2.2010139376048669E-002
 Born           2   3.2604788317237810E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2556782861423508     
 Born           1   2.2010139392811160E-002
 Born           2   3.2604788357060285E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1313471392155061     
 Born           1   2.3853895071028391E-002
 Born           2   3.6861438324926612E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1347840392210573     
 Born           1   2.2010139393138898E-002
 Born           2   3.2604788343665719E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2556782859761060     
 Born           1   2.2010139376540047E-002
 Born           2   3.2604788320092637E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1347840370779601     
 Born           1   2.3853895072216469E-002
 Born           2   3.6861438323693861E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1243313535624775     
 Born           1   2.2010139377094704E-002
 Born           2   3.2604788322030085E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2556782858124853     
 Born           1   2.2010139393817234E-002
 Born           2   3.2604788348330628E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1060293573092792     
 Born           1   2.2010139394210371E-002
 Born           2   3.2604788364629995E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1313471389732059     
 Born           1   2.3853895072969481E-002
 Born           2   3.6861438326156836E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.174298463819099     
 Born           1   1.7310311029613744E-002
 Born           2   1.8417202222855543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.243782022986229     
 Born           1   2.4512327598087927E-002
 Born           2   3.7909212717192208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1375839148139317     
 Born           1   2.2618211952009182E-002
 Born           2   3.3531840939543107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1194756290313481     
 Born           1   2.2618211952301532E-002
 Born           2   3.3531840949349912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824331900223696     
 Born           1   2.2618211970421097E-002
 Born           2   3.3531840980494927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1448493000963074     
 Born           1   2.4512327598841400E-002
 Born           2   3.7909212721693835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1636210846413948     
 Born           1   2.2618211970796869E-002
 Born           2   3.3531840972006308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824331898571586     
 Born           1   2.2618211952850475E-002
 Born           2   3.3531840936279421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1636210823718787     
 Born           1   2.4512327600137107E-002
 Born           2   3.7909212724503701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1375839145629190     
 Born           1   2.2618211953459269E-002
 Born           2   3.3531840940423750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824331896942494     
 Born           1   2.2618211971536274E-002
 Born           2   3.3531840975167313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1194756277364930     
 Born           1   2.2618211971986501E-002
 Born           2   3.3531840977438710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1448492998549622     
 Born           1   2.4512327600967002E-002
 Born           2   3.7909212736007527E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.38197924756145     
 Born           1   1.7310311029613744E-002
 Born           2   1.8417202222855543E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.243782022986229     
 Born           1   2.4512327598087927E-002
 Born           2   3.7909212717192208E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1375839148139317     
 Born           1   2.2618211952009182E-002
 Born           2   3.3531840939543107E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1194756290313481     
 Born           1   2.2618211952301532E-002
 Born           2   3.3531840949349912E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2824331900223696     
 Born           1   2.2618211970421097E-002
 Born           2   3.3531840980494927E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1448493000963074     
 Born           1   2.4512327598841400E-002
 Born           2   3.7909212721693835E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1636210846413948     
 Born           1   2.2618211970796869E-002
 Born           2   3.3531840972006308E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2824331898571586     
 Born           1   2.2618211952850475E-002
 Born           2   3.3531840936279421E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1636210823718787     
 Born           1   2.4512327600137107E-002
 Born           2   3.7909212724503701E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1375839145629190     
 Born           1   2.2618211953459269E-002
 Born           2   3.3531840940423750E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2824331896942494     
 Born           1   2.2618211971536274E-002
 Born           2   3.3531840975167313E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1194756277364930     
 Born           1   2.2618211971986501E-002
 Born           2   3.3531840977438710E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1448492998549622     
 Born           1   2.4512327600967002E-002
 Born           2   3.7909212736007527E-005
 end RHOVAL
10.11.2023 12:19:47:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:47:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71155584
          p =  0.74930802
          d =  9.54693743
          ns   9.54693743
          -------------------
          TOT 11.00489813
   ==========================
      2   s =  0.70895781
          p =  0.70719798
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259362
   ==========================
      3   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
      4   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
      5   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
      6   s =  0.70895781
          p =  0.70719798
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259362
   ==========================
      7   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
      8   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
      9   s =  0.70895781
          p =  0.70719798
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259362
   ==========================
     10   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
     11   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
     12   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
     13   s =  0.70895781
          p =  0.70719798
          d =  9.53972605
          ns   9.53972605
          -------------------
          TOT 10.95259362

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

10.11.2023 12:19:47:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:47:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:19:47:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:47:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004898
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =     0.004898

  Atom    2 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047406

  Atom    3 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047406

  Atom    4 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047406

  Atom    5 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047406

  Atom    6 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047406

  Atom    7 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047406

  Atom    8 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047406

  Atom    9 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047406

  Atom   10 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047406

  Atom   11 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047406

  Atom   12 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047406

  Atom   13 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047406

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:19:47:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:47:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:47:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:47:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:19:47:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:47:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:47:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:47:  >>>>>>>>>>>>>>>>>>>>> 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 12:19:48:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:48:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:48:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:48:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:48:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:48:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.3214D-07
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.1336D-08
      rms-error for atom  2 :v+ + v- =  8.9916D-08
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.4225D-08
      rms-error for atom  3 :v+ + v- =  8.8862D-08
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.4324D-08
      rms-error for atom  4 :v+ + v- =  8.8845D-08
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.4323D-08
      rms-error for atom  5 :v+ + v- =  8.8414D-08
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.4300D-08
      rms-error for atom  6 :v+ + v- =  8.9894D-08
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.4224D-08
      rms-error for atom  7 :v+ + v- =  8.8396D-08
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.4300D-08
      rms-error for atom  8 :v+ + v- =  8.8823D-08
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.4322D-08
      rms-error for atom  9 :v+ + v- =  8.9859D-08
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.4222D-08
      rms-error for atom 10 :v+ + v- =  8.8807D-08
      rms-error non spherical contribution for atom  10 :v+ + v- =  2.4321D-08
      rms-error for atom 11 :v+ + v- =  8.8372D-08
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.4298D-08
      rms-error for atom 12 :v+ + v- =  8.8357D-08
      rms-error non spherical contribution for atom  12 :v+ + v- =  2.4297D-08
      rms-error for atom 13 :v+ + v- =  8.9835D-08
      rms-error non spherical contribution for atom  13 :v+ + v- =  2.4221D-08
      ITERATION  17 average rms-error : v+ + v- =  1.0974D-07
10.11.2023 12:19:48:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:48:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):  17
      amj , ---> j=2, 16
           1.08D-04  4.16D-03 -5.97D-04  2.62D-03 -6.50D-03 -4.09D-04 -2.50D-03
           1.29D-03  6.07D-04 -2.82D-03  4.22D-03 -6.49D-02 -7.66D-01  3.23D-01
           1.14D+01
10.11.2023 12:19:48:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:48:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   7.4628465924443476E-012
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.5081418685092653E-010
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.9161714352308300E-011
 cutting pot. ispin           1 iatom           1 ilm           5 rms   2.5391240047131164E-014
 cutting pot. ispin           1 iatom           1 ilm           6 rms   4.3395684687540170E-014
 cutting pot. ispin           1 iatom           1 ilm           7 rms   3.0037933082745712E-009
 cutting pot. ispin           1 iatom           1 ilm           8 rms   7.5738457694909431E-015
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.1874486822341542E-013
 cutting pot. ispin           1 iatom           1 ilm          10 rms   6.8659130223749291E-013
 cutting pot. ispin           1 iatom           1 ilm          11 rms   6.5292997905929860E-016
 cutting pot. ispin           1 iatom           1 ilm          12 rms   5.3259246775666965E-013
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.7639169731470774E-011
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.3694991809144320E-012
 cutting pot. ispin           1 iatom           1 ilm          15 rms   2.3926588124260505E-015
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.7660032689630663E-012
 cutting pot. ispin           1 iatom           1 ilm          17 rms   4.9145815608713832E-016
 cutting pot. ispin           1 iatom           1 ilm          18 rms   4.4194800712461452E-015
 cutting pot. ispin           1 iatom           1 ilm          19 rms   4.0147676703847566E-015
 cutting pot. ispin           1 iatom           1 ilm          20 rms   2.3691109206337308E-015
 cutting pot. ispin           1 iatom           1 ilm          22 rms   7.6215763942242639E-016
 cutting pot. ispin           1 iatom           1 ilm          23 rms   3.4285539040777508E-014
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.4245491238859793E-015
 cutting pot. ispin           1 iatom           2 ilm           3 rms   8.8978622843408389E-011
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.8429437802319421E-011
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.8426120443340788E-011
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.3171797915284462E-012
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.0540385467422665E-012
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.0213816864052790E-011
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.9599635166201950E-015
 cutting pot. ispin           1 iatom           2 ilm          17 rms   3.1169060350238570E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.8303277214947873E-012
 cutting pot. ispin           1 iatom           2 ilm          20 rms   6.9167633451022267E-013
 cutting pot. ispin           1 iatom           2 ilm          22 rms   6.9165662308106333E-013
 cutting pot. ispin           1 iatom           2 ilm          23 rms   3.4092597730766290E-013
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.8300770173869795E-012
 cutting pot. ispin           1 iatom           3 ilm           2 rms   4.4713605222887632E-012
 cutting pot. ispin           1 iatom           3 ilm           5 rms   8.9450678022766267E-013
 cutting pot. ispin           1 iatom           3 ilm           6 rms   9.6261369234639929E-013
 cutting pot. ispin           1 iatom           3 ilm          10 rms   4.0779049971518618E-013
 cutting pot. ispin           1 iatom           3 ilm          11 rms   5.2524794075154338E-014
 cutting pot. ispin           1 iatom           3 ilm          12 rms   3.1609526738585995E-013
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.2970557379348535E-015
 cutting pot. ispin           1 iatom           3 ilm          18 rms   9.5536534525909390E-014
 cutting pot. ispin           1 iatom           3 ilm          19 rms   9.5059091271678363E-014
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.6185072355013287E-014
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.1426253138109755E-011
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.3224012947982309E-012
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.3935942563767484E-012
 cutting pot. ispin           1 iatom           4 ilm          11 rms   1.3261045621471610E-013
 cutting pot. ispin           1 iatom           4 ilm          14 rms   8.0465025986912688E-013
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.0382450596681665E-012
 cutting pot. ispin           1 iatom           4 ilm          17 rms   5.2032338510770113E-015
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.4628294614653198E-013
 cutting pot. ispin           1 iatom           4 ilm          22 rms   8.9881278280182582E-014
 cutting pot. ispin           1 iatom           4 ilm          24 rms   2.3762099159347135E-013
 cutting pot. ispin           1 iatom           5 ilm           2 rms   4.4973019619598076E-012
 cutting pot. ispin           1 iatom           5 ilm           5 rms   9.1410368951428033E-013
 cutting pot. ispin           1 iatom           5 ilm           6 rms   9.3710005702520187E-013
 cutting pot. ispin           1 iatom           5 ilm          10 rms   4.0725631006739042E-013
 cutting pot. ispin           1 iatom           5 ilm          11 rms   5.0573169886738882E-014
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.1554917481109508E-013
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.7874923769600592E-015
 cutting pot. ispin           1 iatom           5 ilm          18 rms   9.3195446496825402E-014
 cutting pot. ispin           1 iatom           5 ilm          19 rms   9.7143839314737427E-014
 cutting pot. ispin           1 iatom           5 ilm          20 rms   3.5469888352682760E-014
 cutting pot. ispin           1 iatom           6 ilm           3 rms   8.9003461401266017E-011
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.8408753800556931E-011
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.8449283453752056E-011
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.9596915011040441E-012
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.0521016827927004E-012
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.0217020115609659E-011
 cutting pot. ispin           1 iatom           6 ilm          15 rms   4.0574580674033080E-015
 cutting pot. ispin           1 iatom           6 ilm          17 rms   8.0542973681426306E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.8281954026789985E-012
 cutting pot. ispin           1 iatom           6 ilm          20 rms   6.9109502105181111E-013
 cutting pot. ispin           1 iatom           6 ilm          22 rms   6.9246666747247848E-013
 cutting pot. ispin           1 iatom           6 ilm          23 rms   7.6701113876611456E-013
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.8325225897825393E-012
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.1414871586139251E-011
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.3233028667062341E-012
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.4008959275763462E-012
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.3267578414912210E-013
 cutting pot. ispin           1 iatom           7 ilm          14 rms   8.0344655249895221E-013
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.0368169637485171E-012
 cutting pot. ispin           1 iatom           7 ilm          17 rms   5.3056577186961430E-015
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.4659008247082075E-013
 cutting pot. ispin           1 iatom           7 ilm          22 rms   9.0201112457883040E-014
 cutting pot. ispin           1 iatom           7 ilm          24 rms   2.3843049138830156E-013
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.1301835769438768E-011
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.3191473800363683E-012
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.3635202201156024E-012
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.3376333988504583E-013
 cutting pot. ispin           1 iatom           8 ilm          14 rms   7.9470025794734915E-013
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.0252907270944114E-012
 cutting pot. ispin           1 iatom           8 ilm          17 rms   5.0646083403189621E-015
 cutting pot. ispin           1 iatom           8 ilm          19 rms   2.4607583612455891E-013
 cutting pot. ispin           1 iatom           8 ilm          22 rms   8.8691727122102539E-014
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.3472495988252647E-013
 cutting pot. ispin           1 iatom           9 ilm           3 rms   8.8950247877904098E-011
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.8448691869337080E-011
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.8426099628316414E-011
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.8451874050804299E-012
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.0535025349268687E-012
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.0210164558126832E-011
 cutting pot. ispin           1 iatom           9 ilm          15 rms   5.3093728333987646E-015
 cutting pot. ispin           1 iatom           9 ilm          17 rms   1.0813141668634558E-014
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.8323563607801651E-012
 cutting pot. ispin           1 iatom           9 ilm          20 rms   6.9252581415236030E-013
 cutting pot. ispin           1 iatom           9 ilm          22 rms   6.9156684693159396E-013
 cutting pot. ispin           1 iatom           9 ilm          23 rms   7.3799294802061390E-013
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.8299074528445206E-012
 cutting pot. ispin           1 iatom          10 ilm           2 rms   4.3479666683863418E-012
 cutting pot. ispin           1 iatom          10 ilm           5 rms   9.0703208766737212E-013
 cutting pot. ispin           1 iatom          10 ilm           6 rms   9.1220931935829402E-013
 cutting pot. ispin           1 iatom          10 ilm          10 rms   3.9285157236660992E-013
 cutting pot. ispin           1 iatom          10 ilm          11 rms   5.3933447491111309E-014
 cutting pot. ispin           1 iatom          10 ilm          12 rms   3.0457110203122708E-013
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.1512162387844949E-015
 cutting pot. ispin           1 iatom          10 ilm          18 rms   9.0690387470249669E-014
 cutting pot. ispin           1 iatom          10 ilm          19 rms   9.6251746962461380E-014
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.4444021984818679E-014
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.1298524599182465E-011
 cutting pot. ispin           1 iatom          11 ilm           5 rms   2.3360588459258271E-012
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.3632863500094480E-012
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.3370156478393043E-013
 cutting pot. ispin           1 iatom          11 ilm          14 rms   7.9454450279891549E-013
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.0253732399597570E-012
 cutting pot. ispin           1 iatom          11 ilm          17 rms   5.0263480226385532E-015
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.4786587212370739E-013
 cutting pot. ispin           1 iatom          11 ilm          22 rms   8.8670849279627520E-014
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.3481231646644202E-013
 cutting pot. ispin           1 iatom          12 ilm           2 rms   4.4039212430548591E-012
 cutting pot. ispin           1 iatom          12 ilm           5 rms   9.2938043235605142E-013
 cutting pot. ispin           1 iatom          12 ilm           6 rms   9.0250633575499239E-013
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.9789926554672266E-013
 cutting pot. ispin           1 iatom          12 ilm          11 rms   5.1426291486537518E-014
 cutting pot. ispin           1 iatom          12 ilm          12 rms   3.0820747398707035E-013
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.4055367978696948E-015
 cutting pot. ispin           1 iatom          12 ilm          18 rms   8.9664744399214557E-014
 cutting pot. ispin           1 iatom          12 ilm          19 rms   9.8705230630811768E-014
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.4168683045744155E-014
 cutting pot. ispin           1 iatom          13 ilm           3 rms   8.8991964470161205E-011
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.8430413919912959E-011
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.8461376001962188E-011
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.1925904087866474E-012
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.0503969629238181E-012
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.0214649573629618E-011
 cutting pot. ispin           1 iatom          13 ilm          15 rms   3.1417362411368254E-015
 cutting pot. ispin           1 iatom          13 ilm          17 rms   5.6183877213476771E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.8304336677778021E-012
 cutting pot. ispin           1 iatom          13 ilm          20 rms   6.9185645481764884E-013
 cutting pot. ispin           1 iatom          13 ilm          22 rms   6.9294215842554045E-013
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.0939336640103530E-013
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.8336050163874761E-012
10.11.2023 12:19:48:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:48:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:48:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:48:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.33857755 p =  -428.61236357

       valence  contribution :  s =    -0.29101181 p =    -0.20834727
                                d =    -1.84853740
                                ns      0.00087662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.29796098
                                   band energy per atom :   -2.3470198612

     coulomb  contribution :   0   1423.36882769  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00000872
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36881898

     ex.-cor. contribution :   0   -130.08381097  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146191
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08234906

     eff. pot. contribution     :  -2704.45181971
     total double counting contribution                 :  -1411.16534979

   Total contribution of atom  1 = -3309.46331077
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700809 p =  -428.54665178

       valence  contribution :  s =    -0.27767954 p =    -0.19175596
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367456
                                   band energy per atom :   -2.2600146847

     coulomb  contribution :   0   1422.65557466  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546572

     ex.-cor. contribution :   0   -130.04651111  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495747

     eff. pot. contribution     :  -2703.91130609
     total double counting contribution                 :  -1411.30079783

   Total contribution of atom  2 = -3309.41447240
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700808 p =  -428.54665177

       valence  contribution :  s =    -0.27767954 p =    -0.19175596
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367453
                                   band energy per atom :   -2.2600146783

     coulomb  contribution :   0   1422.65557438  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546544

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130585
     total double counting contribution                 :  -1411.30079787

   Total contribution of atom  3 = -3309.41447240
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700808 p =  -428.54665177

       valence  contribution :  s =    -0.27767954 p =    -0.19175596
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367453
                                   band energy per atom :   -2.2600146782

     coulomb  contribution :   0   1422.65557437  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546544

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130585
     total double counting contribution                 :  -1411.30079787

   Total contribution of atom  4 = -3309.41447240
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700808 p =  -428.54665176

       valence  contribution :  s =    -0.27767954 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367453
                                   band energy per atom :   -2.2600146770

     coulomb  contribution :   0   1422.65557434  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546540

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130582
     total double counting contribution                 :  -1411.30079787

   Total contribution of atom  5 = -3309.41447240
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700809 p =  -428.54665178

       valence  contribution :  s =    -0.27767954 p =    -0.19175596
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367456
                                   band energy per atom :   -2.2600146847

     coulomb  contribution :   0   1422.65557466  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546572

     ex.-cor. contribution :   0   -130.04651111  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495747

     eff. pot. contribution     :  -2703.91130608
     total double counting contribution                 :  -1411.30079784

   Total contribution of atom  6 = -3309.41447240
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700808 p =  -428.54665176

       valence  contribution :  s =    -0.27767954 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367453
                                   band energy per atom :   -2.2600146770

     coulomb  contribution :   0   1422.65557434  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546540

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130582
     total double counting contribution                 :  -1411.30079787

   Total contribution of atom  7 = -3309.41447240
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700808 p =  -428.54665177

       valence  contribution :  s =    -0.27767954 p =    -0.19175596
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367453
                                   band energy per atom :   -2.2600146782

     coulomb  contribution :   0   1422.65557437  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546544

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130585
     total double counting contribution                 :  -1411.30079787

   Total contribution of atom  8 = -3309.41447240
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700809 p =  -428.54665178

       valence  contribution :  s =    -0.27767954 p =    -0.19175596
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367456
                                   band energy per atom :   -2.2600146846

     coulomb  contribution :   0   1422.65557465  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546572

     ex.-cor. contribution :   0   -130.04651111  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495747

     eff. pot. contribution     :  -2703.91130608
     total double counting contribution                 :  -1411.30079784

   Total contribution of atom  9 = -3309.41447240
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700808 p =  -428.54665177

       valence  contribution :  s =    -0.27767954 p =    -0.19175596
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367453
                                   band energy per atom :   -2.2600146781

     coulomb  contribution :   0   1422.65557437  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546544

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130585
     total double counting contribution                 :  -1411.30079787

   Total contribution of atom 10 = -3309.41447240
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700808 p =  -428.54665176

       valence  contribution :  s =    -0.27767954 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367453
                                   band energy per atom :   -2.2600146769

     coulomb  contribution :   0   1422.65557434  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546540

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130582
     total double counting contribution                 :  -1411.30079787

   Total contribution of atom 11 = -3309.41447240
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700808 p =  -428.54665176

       valence  contribution :  s =    -0.27767954 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367452
                                   band energy per atom :   -2.2600146769

     coulomb  contribution :   0   1422.65557433  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546540

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130582
     total double counting contribution                 :  -1411.30079787

   Total contribution of atom 12 = -3309.41447240
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700809 p =  -428.54665178

       valence  contribution :  s =    -0.27767954 p =    -0.19175596
                                d =    -1.79166839
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367456
                                   band energy per atom :   -2.2600146845

     coulomb  contribution :   0   1422.65557465  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546572

     ex.-cor. contribution :   0   -130.04651111  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495747

     eff. pot. contribution     :  -2703.91130608
     total double counting contribution                 :  -1411.30079784

   Total contribution of atom 13 = -3309.41447240
                                   sum of band energies :  -29.4671960203
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43697954
                                eV  :  -585354.67305628
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:19:48:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           18
10.11.2023 12:19:48:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1061.8788574938515     
 Born           1   1.2397155596041804E-002
 Born           2   1.0018488656700788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2031524381736292     
 Born           1   1.7736908019768318E-002
 Born           2   2.0466690661755458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057931135552126     
 Born           1   1.6265976475533652E-002
 Born           2   1.8071363300095916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057931722410013     
 Born           1   1.6265976475501209E-002
 Born           2   1.8071363289217157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107385767881631     
 Born           1   1.6265976475358875E-002
 Born           2   1.8071363302536929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057930815929438     
 Born           1   1.7736908019795598E-002
 Born           2   2.0466690679777324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107386995884770     
 Born           1   1.6265976475285309E-002
 Born           2   1.8071363290622564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107387582138731     
 Born           1   1.6265976475559909E-002
 Born           2   1.8071363277668774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107386979333628     
 Born           1   1.7736908019886616E-002
 Born           2   2.0466690661183447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057931137923669     
 Born           1   1.6265976475671236E-002
 Born           2   1.8071363302240421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2107385771226200     
 Born           1   1.6265976475354570E-002
 Born           2   1.8071363315341879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057931739836340     
 Born           1   1.6265976475499329E-002
 Born           2   1.8071363335455252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6057930818323367     
 Born           1   1.7736908019914933E-002
 Born           2   2.0466690657836718E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.8825114125550     
 Born           1   1.2397155596041804E-002
 Born           2   1.0018488656700788E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6104049351707657     
 Born           1   1.7736908019768318E-002
 Born           2   2.0466690661755458E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6057931135552126     
 Born           1   1.6265976475533652E-002
 Born           2   1.8071363300095916E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6057931722410013     
 Born           1   1.6265976475501209E-002
 Born           2   1.8071363289217157E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2107385767881631     
 Born           1   1.6265976475358875E-002
 Born           2   1.8071363302536929E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6057930815929438     
 Born           1   1.7736908019795598E-002
 Born           2   2.0466690679777324E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2107386995884770     
 Born           1   1.6265976475285309E-002
 Born           2   1.8071363290622564E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2107387582138731     
 Born           1   1.6265976475559909E-002
 Born           2   1.8071363277668774E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2107386979333628     
 Born           1   1.7736908019886616E-002
 Born           2   2.0466690661183447E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6057931137923669     
 Born           1   1.6265976475671236E-002
 Born           2   1.8071363302240421E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2107385771226200     
 Born           1   1.6265976475354570E-002
 Born           2   1.8071363315341879E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6057931739836340     
 Born           1   1.6265976475499329E-002
 Born           2   1.8071363335455252E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6057930818323367     
 Born           1   1.7736908019914933E-002
 Born           2   2.0466690657836718E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.335073222977940     
 Born           1   1.2269880242983167E-002
 Born           2   9.8963172053945243E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1340131521383539     
 Born           1   1.7563233468811501E-002
 Born           2   2.0233041947812331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995977148308977     
 Born           1   1.6106044717597488E-002
 Born           2   1.7864294384384810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995977733708178     
 Born           1   1.6106044717552125E-002
 Born           2   1.7864294370802054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983503973301897     
 Born           1   1.6106044717387132E-002
 Born           2   1.7864294367347145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995976829452041     
 Born           1   1.7563233468862925E-002
 Born           2   2.0233041933832960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983505198283932     
 Born           1   1.6106044717357354E-002
 Born           2   1.7864294372722277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983505783080100     
 Born           1   1.6106044717597953E-002
 Born           2   1.7864294363502469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983505181784055     
 Born           1   1.7563233468886552E-002
 Born           2   2.0233041963534763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995977150673144     
 Born           1   1.6106044717761888E-002
 Born           2   1.7864294367894247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1983503976636145     
 Born           1   1.6106044717390876E-002
 Born           2   1.7864294391626880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995977751078341     
 Born           1   1.6106044717534174E-002
 Born           2   1.7864294380615588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5995976831838559     
 Born           1   1.7563233468971741E-002
 Born           2   2.0233041947106603E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8497507999841     
 Born           1   1.2269880242983167E-002
 Born           2   9.8963172053945243E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5376639788532982     
 Born           1   1.7563233468811501E-002
 Born           2   2.0233041947812331E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5995977148308977     
 Born           1   1.6106044717597488E-002
 Born           2   1.7864294384384810E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5995977733708178     
 Born           1   1.6106044717552125E-002
 Born           2   1.7864294370802054E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1983503973301897     
 Born           1   1.6106044717387132E-002
 Born           2   1.7864294367347145E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5995976829452041     
 Born           1   1.7563233468862925E-002
 Born           2   2.0233041933832960E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1983505198283932     
 Born           1   1.6106044717357354E-002
 Born           2   1.7864294372722277E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1983505783080100     
 Born           1   1.6106044717597953E-002
 Born           2   1.7864294363502469E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1983505181784055     
 Born           1   1.7563233468886552E-002
 Born           2   2.0233041963534763E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5995977150673144     
 Born           1   1.6106044717761888E-002
 Born           2   1.7864294367894247E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1983503976636145     
 Born           1   1.6106044717390876E-002
 Born           2   1.7864294391626880E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5995977751078341     
 Born           1   1.6106044717534174E-002
 Born           2   1.7864294380615588E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5995976831838559     
 Born           1   1.7563233468971741E-002
 Born           2   2.0233041947106603E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.016348083293479     
 Born           1   1.2008566541113631E-002
 Born           2   9.6562312884059236E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9912340321335300     
 Born           1   1.7203533637866364E-002
 Born           2   1.9763805196593856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872051859815315     
 Born           1   1.5775140796628985E-002
 Born           2   1.7449082493284927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872052442282070     
 Born           1   1.5775140796579053E-002
 Born           2   1.7449082488746646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735703467518661     
 Born           1   1.5775140796347304E-002
 Born           2   1.7449082522864114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872051542494989     
 Born           1   1.7203533637932797E-002
 Born           2   1.9763805188805151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735704686431800     
 Born           1   1.5775140796309015E-002
 Born           2   1.7449082501263273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735705268297503     
 Born           1   1.5775140796626987E-002
 Born           2   1.7449082498751054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735704670035192     
 Born           1   1.7203533637984221E-002
 Born           2   1.9763805202053491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872051862164600     
 Born           1   1.5775140796763922E-002
 Born           2   1.7449082492106304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1735703470832073     
 Born           1   1.5775140796386783E-002
 Born           2   1.7449082497376689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872052459539123     
 Born           1   1.5775140796510694E-002
 Born           2   1.7449082501246247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5872051544866652     
 Born           1   1.7203533638054276E-002
 Born           2   1.9763805182787954E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2600700213125     
 Born           1   1.2008566541113631E-002
 Born           2   9.6562312884059236E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3875732003498351     
 Born           1   1.7203533637866364E-002
 Born           2   1.9763805196593856E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5872051859815315     
 Born           1   1.5775140796628985E-002
 Born           2   1.7449082493284927E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5872052442282070     
 Born           1   1.5775140796579053E-002
 Born           2   1.7449082488746646E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1735703467518661     
 Born           1   1.5775140796347304E-002
 Born           2   1.7449082522864114E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5872051542494989     
 Born           1   1.7203533637932797E-002
 Born           2   1.9763805188805151E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1735704686431800     
 Born           1   1.5775140796309015E-002
 Born           2   1.7449082501263273E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1735705268297503     
 Born           1   1.5775140796626987E-002
 Born           2   1.7449082498751054E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1735704670035192     
 Born           1   1.7203533637984221E-002
 Born           2   1.9763805202053491E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5872051862164600     
 Born           1   1.5775140796763922E-002
 Born           2   1.7449082492106304E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1735703470832073     
 Born           1   1.5775140796386783E-002
 Born           2   1.7449082497376689E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5872052459539123     
 Born           1   1.5775140796510694E-002
 Born           2   1.7449082501246247E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5872051544866652     
 Born           1   1.7203533638054276E-002
 Born           2   1.9763805182787954E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.803357023022684     
 Born           1   1.1916782025856750E-002
 Born           2   9.5742091651651941E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9424574834605774     
 Born           1   1.7076445781613134E-002
 Born           2   1.9602555448157338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809991619647814     
 Born           1   1.5658298566119829E-002
 Born           2   1.7306447898247452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809992200668073     
 Born           1   1.5658298566073498E-002
 Born           2   1.7306447889464066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611605518380399     
 Born           1   1.5658298565864433E-002
 Born           2   1.7306447895460185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809991303082702     
 Born           1   1.7076445781642892E-002
 Born           2   1.9602555446881154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611606734314011     
 Born           1   1.5658298565803565E-002
 Born           2   1.7306447910175953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611607314734398     
 Born           1   1.5658298566110909E-002
 Born           2   1.7306447910809852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611606717964706     
 Born           1   1.7076445781703489E-002
 Born           2   1.9602555453963630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809991621990300     
 Born           1   1.5658298566268956E-002
 Born           2   1.7306447883140359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611605521684147     
 Born           1   1.5658298565862195E-002
 Born           2   1.7306447873789901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809992217873918     
 Born           1   1.5658298566011378E-002
 Born           2   1.7306447882326648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5809991305447504     
 Born           1   1.7076445781732098E-002
 Born           2   1.9602555474757106E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4357374963677     
 Born           1   1.1916782025856750E-002
 Born           2   9.5742091651651941E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3360454027591020     
 Born           1   1.7076445781613134E-002
 Born           2   1.9602555448157338E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5809991619647814     
 Born           1   1.5658298566119829E-002
 Born           2   1.7306447898247452E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5809992200668073     
 Born           1   1.5658298566073498E-002
 Born           2   1.7306447889464066E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1611605518380399     
 Born           1   1.5658298565864433E-002
 Born           2   1.7306447895460185E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5809991303082702     
 Born           1   1.7076445781642892E-002
 Born           2   1.9602555446881154E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1611606734314011     
 Born           1   1.5658298565803565E-002
 Born           2   1.7306447910175953E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1611607314734398     
 Born           1   1.5658298566110909E-002
 Born           2   1.7306447910809852E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1611606717964706     
 Born           1   1.7076445781703489E-002
 Born           2   1.9602555453963630E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5809991621990300     
 Born           1   1.5658298566268956E-002
 Born           2   1.7306447883140359E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1611605521684147     
 Born           1   1.5658298565862195E-002
 Born           2   1.7306447873789901E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5809992217873918     
 Born           1   1.5658298566011378E-002
 Born           2   1.7306447882326648E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5809991305447504     
 Born           1   1.7076445781732098E-002
 Born           2   1.9602555474757106E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.5809991621219490     
 Born           1   1.1940108560034943E-002
 Born           2   9.6021084941524156E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9558726842105219     
 Born           1   1.7106665353991541E-002
 Born           2   1.9657097543549167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731415740591594     
 Born           1   1.5686303157571118E-002
 Born           2   1.7354695785920799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731416319869926     
 Born           1   1.5686303157527750E-002
 Born           2   1.7354695782196314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454474325781634     
 Born           1   1.5686303157293354E-002
 Born           2   1.7354695801558955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731415424931980     
 Born           1   1.7106665354068230E-002
 Born           2   1.9657097502389841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454475538162905     
 Born           1   1.5686303157260658E-002
 Born           2   1.7354695789507323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454476116843137     
 Born           1   1.5686303157574296E-002
 Born           2   1.7354695816444322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454475521858720     
 Born           1   1.7106665354091746E-002
 Born           2   1.9657097549292373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731415742927553     
 Born           1   1.5686303157704012E-002
 Born           2   1.7354695797167533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454474329076270     
 Born           1   1.5686303157304078E-002
 Born           2   1.7354695817441063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731416337028405     
 Born           1   1.5686303157448931E-002
 Born           2   1.7354695798334189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731415427290236     
 Born           1   1.7106665354131131E-002
 Born           2   1.9657097531453859E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6644125189448     
 Born           1   1.1940108560034943E-002
 Born           2   9.6021084941524156E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3488675946859896     
 Born           1   1.7106665353991541E-002
 Born           2   1.9657097543549167E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5731415740591594     
 Born           1   1.5686303157571118E-002
 Born           2   1.7354695785920799E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5731416319869926     
 Born           1   1.5686303157527750E-002
 Born           2   1.7354695782196314E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1454474325781634     
 Born           1   1.5686303157293354E-002
 Born           2   1.7354695801558955E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5731415424931980     
 Born           1   1.7106665354068230E-002
 Born           2   1.9657097502389841E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1454475538162905     
 Born           1   1.5686303157260658E-002
 Born           2   1.7354695789507323E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1454476116843137     
 Born           1   1.5686303157574296E-002
 Born           2   1.7354695816444322E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1454475521858720     
 Born           1   1.7106665354091746E-002
 Born           2   1.9657097549292373E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5731415742927553     
 Born           1   1.5686303157704012E-002
 Born           2   1.7354695797167533E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1454474329076270     
 Born           1   1.5686303157304078E-002
 Born           2   1.7354695817441063E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5731416337028405     
 Born           1   1.5686303157448931E-002
 Born           2   1.7354695798334189E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5731415427290236     
 Born           1   1.7106665354131131E-002
 Born           2   1.9657097531453859E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9494876764130016     
 Born           1   1.1982840907553494E-002
 Born           2   9.6530146204292321E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9804028610942286     
 Born           1   1.7162094322424278E-002
 Born           2   1.9756634028480137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591726288562908     
 Born           1   1.5737661685348115E-002
 Born           2   1.7442744899536476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591726864744975     
 Born           1   1.5737661685315641E-002
 Born           2   1.7442744910640556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175131975449464     
 Born           1   1.5737661685112543E-002
 Born           2   1.7442744912629485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591725974513260     
 Born           1   1.7162094322496119E-002
 Born           2   1.9756634022803167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175133181515715     
 Born           1   1.5737661685038883E-002
 Born           2   1.7442744888973291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175133757102849     
 Born           1   1.5737661685340826E-002
 Born           2   1.7442744920452786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175133165291848     
 Born           1   1.7162094322537642E-002
 Born           2   1.9756634011368988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591726290887418     
 Born           1   1.5737661685473379E-002
 Born           2   1.7442744907215402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1175131978727784     
 Born           1   1.5737661685093420E-002
 Born           2   1.7442744906181934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591726881819490     
 Born           1   1.5737661685250200E-002
 Born           2   1.7442744889380995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591725976859818     
 Born           1   1.7162094322582998E-002
 Born           2   1.9756634022809682E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7524959558557     
 Born           1   1.1982840907553494E-002
 Born           2   9.6530146204292321E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3723328271903279     
 Born           1   1.7162094322424278E-002
 Born           2   1.9756634028480137E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5591726288562908     
 Born           1   1.5737661685348115E-002
 Born           2   1.7442744899536476E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5591726864744975     
 Born           1   1.5737661685315641E-002
 Born           2   1.7442744910640556E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1175131975449464     
 Born           1   1.5737661685112543E-002
 Born           2   1.7442744912629485E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5591725974513260     
 Born           1   1.7162094322496119E-002
 Born           2   1.9756634022803167E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1175133181515715     
 Born           1   1.5737661685038883E-002
 Born           2   1.7442744888973291E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1175133757102849     
 Born           1   1.5737661685340826E-002
 Born           2   1.7442744920452786E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1175133165291848     
 Born           1   1.7162094322537642E-002
 Born           2   1.9756634011368988E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5591726290887418     
 Born           1   1.5737661685473379E-002
 Born           2   1.7442744907215402E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1175131978727784     
 Born           1   1.5737661685093420E-002
 Born           2   1.7442744906181934E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5591726881819490     
 Born           1   1.5737661685250200E-002
 Born           2   1.7442744889380995E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5591725976859818     
 Born           1   1.7162094322582998E-002
 Born           2   1.9756634022809682E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7913776631159868     
 Born           1   1.2046312671837846E-002
 Born           2   9.7281754387513635E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0167380575536491     
 Born           1   1.7244578198970205E-002
 Born           2   1.9903633082545309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393705090456833     
 Born           1   1.5814071222014614E-002
 Born           2   1.7572777200618957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393705662250707     
 Born           1   1.5814071221969522E-002
 Born           2   1.7572777192464083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779141380705406     
 Born           1   1.5814071221806680E-002
 Born           2   1.7572777175209215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393704778689647     
 Born           1   1.7244578198999067E-002
 Born           2   1.9903633108274850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779142577820346     
 Born           1   1.5814071221769331E-002
 Born           2   1.7572777160841100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779143149023929     
 Born           1   1.5814071222043601E-002
 Born           2   1.7572777184517480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779142561710353     
 Born           1   1.7244578199049728E-002
 Born           2   1.9903633094529169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393705092765009     
 Born           1   1.5814071222148295E-002
 Born           2   1.7572777191015483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0779141383960749     
 Born           1   1.5814071221822892E-002
 Born           2   1.7572777177065623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393705679206331     
 Born           1   1.5814071221947518E-002
 Born           2   1.7572777174108790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5393704781019726     
 Born           1   1.7244578199104143E-002
 Born           2   1.9903633070540135E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.8233535021734     
 Born           1   1.2046312671837846E-002
 Born           2   9.7281754387513635E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4071329482643362     
 Born           1   1.7244578198970205E-002
 Born           2   1.9903633082545309E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5393705090456833     
 Born           1   1.5814071222014614E-002
 Born           2   1.7572777200618957E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5393705662250707     
 Born           1   1.5814071221969522E-002
 Born           2   1.7572777192464083E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0779141380705406     
 Born           1   1.5814071221806680E-002
 Born           2   1.7572777175209215E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5393704778689647     
 Born           1   1.7244578198999067E-002
 Born           2   1.9903633108274850E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0779142577820346     
 Born           1   1.5814071221769331E-002
 Born           2   1.7572777160841100E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0779143149023929     
 Born           1   1.5814071222043601E-002
 Born           2   1.7572777184517480E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0779142561710353     
 Born           1   1.7244578199049728E-002
 Born           2   1.9903633094529169E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5393705092765009     
 Born           1   1.5814071222148295E-002
 Born           2   1.7572777191015483E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0779141383960749     
 Born           1   1.5814071221822892E-002
 Born           2   1.7572777177065623E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5393705679206331     
 Born           1   1.5814071221947518E-002
 Born           2   1.7572777174108790E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5393704781019726     
 Born           1   1.7244578199104143E-002
 Born           2   1.9903633070540135E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.5163140629094851     
 Born           1   1.2132463064154698E-002
 Born           2   9.8294117241729116E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0658830719980186     
 Born           1   1.7356798011796543E-002
 Born           2   2.0101693903678508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141286507278346     
 Born           1   1.5917997344062292E-002
 Born           2   1.7747974437541610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141287073480565     
 Born           1   1.5917997344023476E-002
 Born           2   1.7747974423071770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274370215078870     
 Born           1   1.5917997343880951E-002
 Born           2   1.7747974396454072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141286198421078     
 Born           1   1.7356798011850770E-002
 Born           2   2.0101693883211227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274371400785203     
 Born           1   1.5917997343802472E-002
 Born           2   1.7747974411553874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274371966402844     
 Born           1   1.5917997344079973E-002
 Born           2   1.7747974423550127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274371384819858     
 Born           1   1.7356798011941552E-002
 Born           2   2.0101693880807270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141286509565761     
 Born           1   1.5917997344206146E-002
 Born           2   1.7747974418504721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0274370218304902     
 Born           1   1.5917997343854948E-002
 Born           2   1.7747974406644908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141287090284852     
 Born           1   1.5917997343992352E-002
 Born           2   1.7747974414027078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5141286200730160     
 Born           1   1.7356798011965376E-002
 Born           2   2.0101693885622838E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.0518807412927     
 Born           1   1.2132463064154698E-002
 Born           2   9.8294117241729116E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4542727140197815     
 Born           1   1.7356798011796543E-002
 Born           2   2.0101693903678508E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5141286507278346     
 Born           1   1.5917997344062292E-002
 Born           2   1.7747974437541610E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5141287073480565     
 Born           1   1.5917997344023476E-002
 Born           2   1.7747974423071770E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0274370215078870     
 Born           1   1.5917997343880951E-002
 Born           2   1.7747974396454072E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5141286198421078     
 Born           1   1.7356798011850770E-002
 Born           2   2.0101693883211227E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0274371400785203     
 Born           1   1.5917997343802472E-002
 Born           2   1.7747974411553874E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0274371966402844     
 Born           1   1.5917997344079973E-002
 Born           2   1.7747974423550127E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0274371384819858     
 Born           1   1.7356798011941552E-002
 Born           2   2.0101693880807270E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5141286509565761     
 Born           1   1.5917997344206146E-002
 Born           2   1.7747974418504721E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0274370218304902     
 Born           1   1.5917997343854948E-002
 Born           2   1.7747974406644908E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5141287090284852     
 Born           1   1.5917997343992352E-002
 Born           2   1.7747974414027078E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5141286200730160     
 Born           1   1.7356798011965376E-002
 Born           2   2.0101693885622838E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.010260687162816     
 Born           1   1.2243870473109379E-002
 Born           2   9.9591608011445359E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1291735475005780     
 Born           1   1.7502312141731372E-002
 Born           2   2.0355630330365181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839394068981084     
 Born           1   1.6052713009901864E-002
 Born           2   1.7972592444645893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839394628498561     
 Born           1   1.6052713009867631E-002
 Born           2   1.7972592420276250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670664224604568     
 Born           1   1.6052713009696788E-002
 Born           2   1.7972592435831980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839393763604671     
 Born           1   1.7502312141778491E-002
 Born           2   2.0355630324854893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670665396668481     
 Born           1   1.6052713009655727E-002
 Born           2   1.7972592420988747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670665955608451     
 Born           1   1.6052713009917948E-002
 Born           2   1.7972592429283382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670665380876100     
 Born           1   1.7502312141813338E-002
 Born           2   2.0355630332305459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839394071243670     
 Born           1   1.6052713010082889E-002
 Born           2   1.7972592416398093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670664227795642     
 Born           1   1.6052713009709434E-002
 Born           2   1.7972592428725038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839394645122170     
 Born           1   1.6052713009866167E-002
 Born           2   1.7972592433260266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4839393765888684     
 Born           1   1.7502312141891251E-002
 Born           2   2.0355630331366405E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.6585819768416     
 Born           1   1.2243870473109379E-002
 Born           2   9.9591608011445359E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5150819846113182     
 Born           1   1.7502312141731372E-002
 Born           2   2.0355630330365181E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4839394068981084     
 Born           1   1.6052713009901864E-002
 Born           2   1.7972592444645893E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4839394628498561     
 Born           1   1.6052713009867631E-002
 Born           2   1.7972592420276250E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9670664224604568     
 Born           1   1.6052713009696788E-002
 Born           2   1.7972592435831980E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4839393763604671     
 Born           1   1.7502312141778491E-002
 Born           2   2.0355630324854893E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9670665396668481     
 Born           1   1.6052713009655727E-002
 Born           2   1.7972592420988747E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9670665955608451     
 Born           1   1.6052713009917948E-002
 Born           2   1.7972592429283382E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9670665380876100     
 Born           1   1.7502312141813338E-002
 Born           2   2.0355630332305459E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4839394071243670     
 Born           1   1.6052713010082889E-002
 Born           2   1.7972592416398093E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9670664227795642     
 Born           1   1.6052713009709434E-002
 Born           2   1.7972592428725038E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4839394645122170     
 Born           1   1.6052713009866167E-002
 Born           2   1.7972592433260266E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4839393765888684     
 Born           1   1.7502312141891251E-002
 Born           2   2.0355630331366405E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.221664172935085     
 Born           1   1.2383784987531336E-002
 Born           2   1.0120521595082956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2082823397282914     
 Born           1   1.7685596127658777E-002
 Born           2   2.0671556375980565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493751944705298     
 Born           1   1.6222335625837150E-002
 Born           2   1.8252036437690604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493752496573320     
 Born           1   1.6222335625824768E-002
 Born           2   1.8252036424879234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979470218868828     
 Born           1   1.6222335625705141E-002
 Born           2   1.8252036427147784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493751643314945     
 Born           1   1.7685596127697625E-002
 Born           2   2.0671556377123127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979471375316610     
 Born           1   1.6222335625681910E-002
 Born           2   1.8252036400240763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979471926615101     
 Born           1   1.6222335625876171E-002
 Born           2   1.8252036434963561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979471359721840     
 Born           1   1.7685596127772187E-002
 Born           2   2.0671556399835482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493751946939519     
 Born           1   1.6222335626033750E-002
 Born           2   1.8252036411475144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979470222019916     
 Born           1   1.6222335625714426E-002
 Born           2   1.8252036440143414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493752512990543     
 Born           1   1.6222335625872379E-002
 Born           2   1.8252036416968190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4493751645570261     
 Born           1   1.7685596127836316E-002
 Born           2   2.0671556364246590E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9030816548759     
 Born           1   1.2383784987531336E-002
 Born           2   1.0120521595082956E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5912163895641998     
 Born           1   1.7685596127658777E-002
 Born           2   2.0671556375980565E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4493751944705298     
 Born           1   1.6222335625837150E-002
 Born           2   1.8252036437690604E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4493752496573320     
 Born           1   1.6222335625824768E-002
 Born           2   1.8252036424879234E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8979470218868828     
 Born           1   1.6222335625705141E-002
 Born           2   1.8252036427147784E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4493751643314945     
 Born           1   1.7685596127697625E-002
 Born           2   2.0671556377123127E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8979471375316610     
 Born           1   1.6222335625681910E-002
 Born           2   1.8252036400240763E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8979471926615101     
 Born           1   1.6222335625876171E-002
 Born           2   1.8252036434963561E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8979471359721840     
 Born           1   1.7685596127772187E-002
 Born           2   2.0671556399835482E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4493751946939519     
 Born           1   1.6222335626033750E-002
 Born           2   1.8252036411475144E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8979470222019916     
 Born           1   1.6222335625714426E-002
 Born           2   1.8252036440143414E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4493752512990543     
 Born           1   1.6222335625872379E-002
 Born           2   1.8252036416968190E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4493751645570261     
 Born           1   1.7685596127836316E-002
 Born           2   2.0671556364246590E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.125114468391264     
 Born           1   1.2556161621414102E-002
 Born           2   1.0317303991785599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3052058919895533     
 Born           1   1.7912082478789754E-002
 Born           2   2.1056979726381348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110641255492467     
 Born           1   1.6431864237776896E-002
 Born           2   1.8592944121083780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110641798887071     
 Born           1   1.6431864237709995E-002
 Born           2   1.8592944122567768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213348764322026     
 Born           1   1.6431864237659674E-002
 Born           2   1.8592944121643916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110640958521210     
 Born           1   1.7912082478814723E-002
 Born           2   2.1056979718634808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213349903465366     
 Born           1   1.6431864237610286E-002
 Born           2   1.8592944122695799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213350446299277     
 Born           1   1.6431864237785913E-002
 Born           2   1.8592944118468549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213349888089230     
 Born           1   1.7912082478891377E-002
 Born           2   2.1056979714889178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110641257695433     
 Born           1   1.6431864237951073E-002
 Born           2   1.8592944087903643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8213348767428883     
 Born           1   1.6431864237660618E-002
 Born           2   1.8592944121634788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110641815076019     
 Born           1   1.6431864237809908E-002
 Born           2   1.8592944114178764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4110640960744836     
 Born           1   1.7912082478957054E-002
 Born           2   2.1056979695409148E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.0763727596132     
 Born           1   1.2556161621414102E-002
 Born           2   1.0317303991785599E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6846351619149704     
 Born           1   1.7912082478789754E-002
 Born           2   2.1056979726381348E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4110641255492467     
 Born           1   1.6431864237776896E-002
 Born           2   1.8592944121083780E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4110641798887071     
 Born           1   1.6431864237709995E-002
 Born           2   1.8592944122567768E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8213348764322026     
 Born           1   1.6431864237659674E-002
 Born           2   1.8592944121643916E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4110640958521210     
 Born           1   1.7912082478814723E-002
 Born           2   2.1056979718634808E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8213349903465366     
 Born           1   1.6431864237610286E-002
 Born           2   1.8592944122695799E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8213350446299277     
 Born           1   1.6431864237785913E-002
 Born           2   1.8592944118468549E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8213349888089230     
 Born           1   1.7912082478891377E-002
 Born           2   2.1056979714889178E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4110641257695433     
 Born           1   1.6431864237951073E-002
 Born           2   1.8592944087903643E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8213348767428883     
 Born           1   1.6431864237660618E-002
 Born           2   1.8592944121634788E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4110641815076019     
 Born           1   1.6431864237809908E-002
 Born           2   1.8592944114178764E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4110640960744836     
 Born           1   1.7912082478957054E-002
 Born           2   2.1056979695409148E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.718533610847082     
 Born           1   1.2765686131184773E-002
 Born           2   1.0554076114497520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4222041375693930     
 Born           1   1.8188189621410410E-002
 Born           2   2.1520890907564827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696580526966731     
 Born           1   1.6687206867634283E-002
 Born           2   1.9003264529435392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696581061209439     
 Born           1   1.6687206867554472E-002
 Born           2   1.9003264533107405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385335182715398     
 Born           1   1.6687206867564194E-002
 Born           2   1.9003264522585372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696580234772435     
 Born           1   1.8188189621467676E-002
 Born           2   2.1520890922697420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385336303161845     
 Born           1   1.6687206867486204E-002
 Born           2   1.9003264534702934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385336836853513     
 Born           1   1.6687206867652675E-002
 Born           2   1.9003264519765488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385336288021449     
 Born           1   1.8188189621535508E-002
 Born           2   2.1520890911758220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696580529135827     
 Born           1   1.6687206867787775E-002
 Born           2   1.9003264537265876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7385335185774595     
 Born           1   1.6687206867547690E-002
 Born           2   1.9003264543164204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696581077152374     
 Born           1   1.6687206867706254E-002
 Born           2   1.9003264529844611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3696580236961911     
 Born           1   1.8188189621617060E-002
 Born           2   2.1520890908787709E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4916229374103     
 Born           1   1.2765686131184773E-002
 Born           2   1.0554076114497520E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7975283173738372     
 Born           1   1.8188189621410410E-002
 Born           2   2.1520890907564827E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3696580526966731     
 Born           1   1.6687206867634283E-002
 Born           2   1.9003264529435392E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3696581061209439     
 Born           1   1.6687206867554472E-002
 Born           2   1.9003264533107405E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7385335182715398     
 Born           1   1.6687206867564194E-002
 Born           2   1.9003264522585372E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3696580234772435     
 Born           1   1.8188189621467676E-002
 Born           2   2.1520890922697420E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7385336303161845     
 Born           1   1.6687206867486204E-002
 Born           2   1.9003264534702934E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7385336836853513     
 Born           1   1.6687206867652675E-002
 Born           2   1.9003264519765488E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7385336288021449     
 Born           1   1.8188189621535508E-002
 Born           2   2.1520890911758220E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3696580529135827     
 Born           1   1.6687206867787775E-002
 Born           2   1.9003264537265876E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7385335185774595     
 Born           1   1.6687206867547690E-002
 Born           2   1.9003264543164204E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3696581077152374     
 Born           1   1.6687206867706254E-002
 Born           2   1.9003264529844611E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3696580236961911     
 Born           1   1.8188189621617060E-002
 Born           2   2.1520890908787709E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.026884840933779     
 Born           1   1.3017777224891407E-002
 Born           2   1.0836195134181470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5616433860213323     
 Born           1   1.8521318428840930E-002
 Born           2   2.2073819777969002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257895230358594     
 Born           1   1.6995178186020869E-002
 Born           2   1.9492308130639530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257895754912150     
 Born           1   1.6995178185959189E-002
 Born           2   1.9492308126740190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508078764532170     
 Born           1   1.6995178185971009E-002
 Born           2   1.9492308135481092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257894943226702     
 Born           1   1.8521318428890429E-002
 Born           2   2.2073819763497244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508079865175516     
 Born           1   1.6995178185931294E-002
 Born           2   1.9492308131641302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508080389188189     
 Born           1   1.6995178186019411E-002
 Born           2   1.9492308139402583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508079850284316     
 Born           1   1.8521318428993617E-002
 Born           2   2.2073819755601816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257895232492007     
 Born           1   1.6995178186227641E-002
 Born           2   1.9492308128294858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508078767541008     
 Born           1   1.6995178186017312E-002
 Born           2   1.9492308124925174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257895770595156     
 Born           1   1.6995178186152905E-002
 Born           2   1.9492308139855343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3257894945380064     
 Born           1   1.8521318429051505E-002
 Born           2   2.2073819768146798E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4731173206886     
 Born           1   1.3017777224891407E-002
 Born           2   1.0836195134181470E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9321407279447520     
 Born           1   1.8521318428840930E-002
 Born           2   2.2073819777969002E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3257895230358594     
 Born           1   1.6995178186020869E-002
 Born           2   1.9492308130639530E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3257895754912150     
 Born           1   1.6995178185959189E-002
 Born           2   1.9492308126740190E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6508078764532170     
 Born           1   1.6995178185971009E-002
 Born           2   1.9492308135481092E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3257894943226702     
 Born           1   1.8521318428890429E-002
 Born           2   2.2073819763497244E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6508079865175516     
 Born           1   1.6995178185931294E-002
 Born           2   1.9492308131641302E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6508080389188189     
 Born           1   1.6995178186019411E-002
 Born           2   1.9492308139402583E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6508079850284316     
 Born           1   1.8521318428993617E-002
 Born           2   2.2073819755601816E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3257895232492007     
 Born           1   1.6995178186227641E-002
 Born           2   1.9492308128294858E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6508078767541008     
 Born           1   1.6995178186017312E-002
 Born           2   1.9492308124925174E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3257895770595156     
 Born           1   1.6995178186152905E-002
 Born           2   1.9492308139855343E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3257894945380064     
 Born           1   1.8521318429051505E-002
 Born           2   2.2073819768146798E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.108814550880751     
 Born           1   1.3318535599160165E-002
 Born           2   1.1169793848970127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7256501034672524     
 Born           1   1.8919777233892879E-002
 Born           2   2.2727807443158956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800119167965276     
 Born           1   1.7363431566575709E-002
 Born           2   2.0070722494374579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800119682415181     
 Born           1   1.7363431566528281E-002
 Born           2   2.0070722488631729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592645730708847     
 Born           1   1.7363431566623982E-002
 Born           2   2.0070722482177829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800118886117899     
 Born           1   1.8919777233951971E-002
 Born           2   2.2727807465254526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592646810691484     
 Born           1   1.7363431566571826E-002
 Born           2   2.0070722487414204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592647324611235     
 Born           1   1.7363431566623417E-002
 Born           2   2.0070722489260949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592646796060121     
 Born           1   1.8919777234055517E-002
 Born           2   2.2727807447393338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800119170061408     
 Born           1   1.7363431566778085E-002
 Born           2   2.0070722493857553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5592645733665131     
 Born           1   1.7363431566656793E-002
 Born           2   2.0070722489407286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800119697827177     
 Born           1   1.7363431566833350E-002
 Born           2   2.0070722471973092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2800118888233492     
 Born           1   1.8919777234116947E-002
 Born           2   2.2727807434879172E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.34244170003910     
 Born           1   1.3318535599160165E-002
 Born           2   1.1169793848970127E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0903985931840978     
 Born           1   1.8919777233892879E-002
 Born           2   2.2727807443158956E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2800119167965276     
 Born           1   1.7363431566575709E-002
 Born           2   2.0070722494374579E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2800119682415181     
 Born           1   1.7363431566528281E-002
 Born           2   2.0070722488631729E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5592645730708847     
 Born           1   1.7363431566623982E-002
 Born           2   2.0070722482177829E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2800118886117899     
 Born           1   1.8919777233951971E-002
 Born           2   2.2727807465254526E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5592646810691484     
 Born           1   1.7363431566571826E-002
 Born           2   2.0070722487414204E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5592647324611235     
 Born           1   1.7363431566623417E-002
 Born           2   2.0070722489260949E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5592646796060121     
 Born           1   1.8919777234055517E-002
 Born           2   2.2727807447393338E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2800119170061408     
 Born           1   1.7363431566778085E-002
 Born           2   2.0070722493857553E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5592645733665131     
 Born           1   1.7363431566656793E-002
 Born           2   2.0070722489407286E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2800119697827177     
 Born           1   1.7363431566833350E-002
 Born           2   2.0070722471973092E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2800118888233492     
 Born           1   1.8919777234116947E-002
 Born           2   2.2727807434879172E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.064296585687366     
 Born           1   1.3674587978460190E-002
 Born           2   1.1561675380451404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9154178962395152     
 Born           1   1.9392567166311579E-002
 Born           2   2.3496202180269193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327146344589868     
 Born           1   1.7800262822653592E-002
 Born           2   2.0750312062945539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327146848607056     
 Born           1   1.7800262822593615E-002
 Born           2   2.0750312060382088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646823255800205     
 Born           1   1.7800262822747263E-002
 Born           2   2.0750312074339548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327146068205805     
 Born           1   1.9392567166398412E-002
 Born           2   2.3496202173781721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646824314435447     
 Born           1   1.7800262822693921E-002
 Born           2   2.0750312063309858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646824817933561     
 Born           1   1.7800262822706581E-002
 Born           2   2.0750312057116455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646824300072785     
 Born           1   1.9392567166482497E-002
 Born           2   2.3496202173664549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327146346647373     
 Born           1   1.7800262822871470E-002
 Born           2   2.0750312059853425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4646823258702062     
 Born           1   1.7800262822831790E-002
 Born           2   2.0750312055185070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327146863738792     
 Born           1   1.7800262822977305E-002
 Born           2   2.0750312049393632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2327146070282451     
 Born           1   1.9392567166566649E-002
 Born           2   2.3496202176199295E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.40029096682872     
 Born           1   1.3674587978460190E-002
 Born           2   1.1561675380451404E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2731784930613976     
 Born           1   1.9392567166311579E-002
 Born           2   2.3496202180269193E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2327146344589868     
 Born           1   1.7800262822653592E-002
 Born           2   2.0750312062945539E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2327146848607056     
 Born           1   1.7800262822593615E-002
 Born           2   2.0750312060382088E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4646823255800205     
 Born           1   1.7800262822747263E-002
 Born           2   2.0750312074339548E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2327146068205805     
 Born           1   1.9392567166398412E-002
 Born           2   2.3496202173781721E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4646824314435447     
 Born           1   1.7800262822693921E-002
 Born           2   2.0750312063309858E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4646824817933561     
 Born           1   1.7800262822706581E-002
 Born           2   2.0750312057116455E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4646824300072785     
 Born           1   1.9392567166482497E-002
 Born           2   2.3496202173664549E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2327146346647373     
 Born           1   1.7800262822871470E-002
 Born           2   2.0750312059853425E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4646823258702062     
 Born           1   1.7800262822831790E-002
 Born           2   2.0750312055185070E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2327146863738792     
 Born           1   1.7800262822977305E-002
 Born           2   2.0750312049393632E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2327146070282451     
 Born           1   1.9392567166566649E-002
 Born           2   2.3496202176199295E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.037972274025442     
 Born           1   1.4092738664567438E-002
 Born           2   1.2019032536141495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1299278542459357     
 Born           1   1.9948913366168317E-002
 Born           2   2.4393120960839162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259264060645312     
 Born           1   1.8314180303525232E-002
 Born           2   2.1543562983649385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1840050434433755     
 Born           1   1.8314180303495211E-002
 Born           2   2.1543562977140052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584187641665070     
 Born           1   1.8314180303728708E-002
 Born           2   2.1543562982796656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2324924182497106     
 Born           1   1.9948913366244304E-002
 Born           2   2.4393120975521919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3672758853557401     
 Born           1   1.8314180303672125E-002
 Born           2   2.1543562980066666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584187643270603     
 Born           1   1.8314180303581926E-002
 Born           2   2.1543562982534496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3672758839472916     
 Born           1   1.9948913366342969E-002
 Born           2   2.4393120970466542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259264062997777     
 Born           1   1.8314180303749140E-002
 Born           2   2.1543563000151907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4584187644959670     
 Born           1   1.8314180303756269E-002
 Born           2   2.1543562985380456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1840050449275199     
 Born           1   1.8314180303957116E-002
 Born           2   2.1543562967654926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2324924184838819     
 Born           1   1.9948913366427692E-002
 Born           2   2.4393120977966972E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.90138301437185     
 Born           1   1.4092738664567438E-002
 Born           2   1.2019032536141495E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4789801461793193     
 Born           1   1.9948913366168317E-002
 Born           2   2.4393120960839162E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2259264060645312     
 Born           1   1.8314180303525232E-002
 Born           2   2.1543562983649385E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1840050434433755     
 Born           1   1.8314180303495211E-002
 Born           2   2.1543562977140052E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4584187641665070     
 Born           1   1.8314180303728708E-002
 Born           2   2.1543562982796656E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2324924182497106     
 Born           1   1.9948913366244304E-002
 Born           2   2.4393120975521919E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3672758853557401     
 Born           1   1.8314180303672125E-002
 Born           2   2.1543562980066666E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4584187643270603     
 Born           1   1.8314180303581926E-002
 Born           2   2.1543562982534496E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3672758839472916     
 Born           1   1.9948913366342969E-002
 Born           2   2.4393120970466542E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2259264062997777     
 Born           1   1.8314180303749140E-002
 Born           2   2.1543563000151907E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4584187644959670     
 Born           1   1.8314180303756269E-002
 Born           2   2.1543562985380456E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1840050449275199     
 Born           1   1.8314180303957116E-002
 Born           2   2.1543562967654926E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2324924184838819     
 Born           1   1.9948913366427692E-002
 Born           2   2.4393120977966972E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.205310044017857     
 Born           1   1.4579287608149586E-002
 Born           2   1.2548855558846119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3638090394317715     
 Born           1   2.0597358576535399E-002
 Born           2   2.5432320132712389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2470599079612410     
 Born           1   1.8913072420099555E-002
 Born           2   2.2462645415010566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827105218945531     
 Born           1   1.8913072420049130E-002
 Born           2   2.2462645428829129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008669567809276     
 Born           1   1.8913072420381767E-002
 Born           2   2.2462645425598515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2538071200971426     
 Born           1   2.0597358576597360E-002
 Born           2   2.5432320135833861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2663948670595389     
 Born           1   1.8913072420332602E-002
 Born           2   2.2462645426675182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008669569442272     
 Born           1   1.8913072420143149E-002
 Born           2   2.2462645428967782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2663948656802582     
 Born           1   2.0597358576753152E-002
 Born           2   2.5432320142663755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2470599082005633     
 Born           1   1.8913072420327762E-002
 Born           2   2.2462645444996647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5008669571161599     
 Born           1   1.8913072420440661E-002
 Born           2   2.2462645418518448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1827105234753117     
 Born           1   1.8913072420635772E-002
 Born           2   2.2462645417263741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2538071203353960     
 Born           1   2.0597358576828637E-002
 Born           2   2.5432320135634337E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.01908132877895     
 Born           1   1.4579287608149586E-002
 Born           2   1.2548855558846119E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7017412153962530     
 Born           1   2.0597358576535399E-002
 Born           2   2.5432320132712389E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2470599079612410     
 Born           1   1.8913072420099555E-002
 Born           2   2.2462645415010566E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1827105218945531     
 Born           1   1.8913072420049130E-002
 Born           2   2.2462645428829129E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5008669567809276     
 Born           1   1.8913072420381767E-002
 Born           2   2.2462645425598515E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2538071200971426     
 Born           1   2.0597358576597360E-002
 Born           2   2.5432320135833861E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2663948670595389     
 Born           1   1.8913072420332602E-002
 Born           2   2.2462645426675182E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5008669569442272     
 Born           1   1.8913072420143149E-002
 Born           2   2.2462645428967782E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2663948656802582     
 Born           1   2.0597358576753152E-002
 Born           2   2.5432320142663755E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2470599082005633     
 Born           1   1.8913072420327762E-002
 Born           2   2.2462645444996647E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5008669571161599     
 Born           1   1.8913072420440661E-002
 Born           2   2.2462645418518448E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1827105234753117     
 Born           1   1.8913072420635772E-002
 Born           2   2.2462645417263741E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2538071203353960     
 Born           1   2.0597358576828637E-002
 Born           2   2.5432320135634337E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.721498745393685     
 Born           1   1.5138803113278816E-002
 Born           2   1.3156820054734504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6043031349666439     
 Born           1   2.1344144551812029E-002
 Born           2   2.6625080570144533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2730094828166756     
 Born           1   1.9602719707870513E-002
 Born           2   2.3517545326132648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2088486489346688     
 Born           1   1.9602719707805846E-002
 Born           2   2.3517545331914918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529747269824536     
 Born           1   1.9602719708242670E-002
 Born           2   2.3517545325609439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2799653296037441     
 Born           1   2.1344144551910051E-002
 Born           2   2.6625080572709112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1602313998406899     
 Born           1   1.9602719708223214E-002
 Born           2   2.3517545310751048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529747271489391     
 Born           1   1.9602719707941533E-002
 Born           2   2.3517545302388647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1602313984927601     
 Born           1   2.1344144552024911E-002
 Born           2   2.6625080580481222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2730094830607217     
 Born           1   1.9602719708151282E-002
 Born           2   2.3517545317310546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5529747273244014     
 Born           1   1.9602719708330149E-002
 Born           2   2.3517545306656003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2088486505484766     
 Born           1   1.9602719708526187E-002
 Born           2   2.3517545326488940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2799653298467231     
 Born           1   2.1344144552140103E-002
 Born           2   2.6625080571093288E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.79565341897649     
 Born           1   1.5138803113278816E-002
 Born           2   1.3156820054734504E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9277954530164711     
 Born           1   2.1344144551812029E-002
 Born           2   2.6625080570144533E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2730094828166756     
 Born           1   1.9602719707870513E-002
 Born           2   2.3517545326132648E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2088486489346688     
 Born           1   1.9602719707805846E-002
 Born           2   2.3517545331914918E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5529747269824536     
 Born           1   1.9602719708242670E-002
 Born           2   2.3517545325609439E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2799653296037441     
 Born           1   2.1344144551910051E-002
 Born           2   2.6625080572709112E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1602313998406899     
 Born           1   1.9602719708223214E-002
 Born           2   2.3517545310751048E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5529747271489391     
 Born           1   1.9602719707941533E-002
 Born           2   2.3517545302388647E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1602313984927601     
 Born           1   2.1344144552024911E-002
 Born           2   2.6625080580481222E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2730094830607217     
 Born           1   1.9602719708151282E-002
 Born           2   2.3517545317310546E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5529747273244014     
 Born           1   1.9602719708330149E-002
 Born           2   2.3517545306656003E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2088486505484766     
 Born           1   1.9602719708526187E-002
 Born           2   2.3517545326488940E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2799653298467231     
 Born           1   2.1344144552140103E-002
 Born           2   2.6625080571093288E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.622895334129790     
 Born           1   1.5772067735508950E-002
 Born           2   1.3845368759047199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8282683778081923     
 Born           1   2.2190517632996613E-002
 Born           2   2.7976567798335900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033650993110193     
 Born           1   2.0384316223190133E-002
 Born           2   2.4712848327699015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2393264214173043     
 Born           1   2.0384316223138549E-002
 Born           2   2.4712848323773465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139216664526712     
 Born           1   2.0384316223705311E-002
 Born           2   2.4712848302188389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105566706008758     
 Born           1   2.2190517633112677E-002
 Born           2   2.7976567798223814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1980557452393850     
 Born           1   2.0384316223637865E-002
 Born           2   2.4712848305683372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139216666226899     
 Born           1   2.0384316223244964E-002
 Born           2   2.4712848329914948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1980557409335466     
 Born           1   2.2190517633250292E-002
 Born           2   2.7976567804023351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033650995603248     
 Born           1   2.0384316223483797E-002
 Born           2   2.4712848313866483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6139216668020682     
 Born           1   2.0384316223767775E-002
 Born           2   2.4712848318938743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2393264230676380     
 Born           1   2.0384316223982030E-002
 Born           2   2.4712848302257988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3105566708491199     
 Born           1   2.2190517633360513E-002
 Born           2   2.7976567789816409E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.07406956145587     
 Born           1   1.5772067735508950E-002
 Born           2   1.3845368759047199E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1329894205742024     
 Born           1   2.2190517632996613E-002
 Born           2   2.7976567798335900E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3033650993110193     
 Born           1   2.0384316223190133E-002
 Born           2   2.4712848327699015E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2393264214173043     
 Born           1   2.0384316223138549E-002
 Born           2   2.4712848323773465E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6139216664526712     
 Born           1   2.0384316223705311E-002
 Born           2   2.4712848302188389E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3105566706008758     
 Born           1   2.2190517633112677E-002
 Born           2   2.7976567798223814E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1980557452393850     
 Born           1   2.0384316223637865E-002
 Born           2   2.4712848305683372E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6139216666226899     
 Born           1   2.0384316223244964E-002
 Born           2   2.4712848329914948E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1980557409335466     
 Born           1   2.2190517633250292E-002
 Born           2   2.7976567804023351E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3033650995603248     
 Born           1   2.0384316223483797E-002
 Born           2   2.4712848313866483E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6139216668020682     
 Born           1   2.0384316223767775E-002
 Born           2   2.4712848318938743E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2393264230676380     
 Born           1   2.0384316223982030E-002
 Born           2   2.4712848302257988E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3105566708491199     
 Born           1   2.2190517633360513E-002
 Born           2   2.7976567789816409E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.849677559632717     
 Born           1   1.6472914959982425E-002
 Born           2   1.4610677621018527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3055493572136481     
 Born           1   2.3128592701133526E-002
 Born           2   2.9480077890212173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3368723272034080     
 Born           1   2.1250662451348070E-002
 Born           2   2.6042655175677158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2729226897424790     
 Born           1   2.1250662451326369E-002
 Born           2   2.6042655170667937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6811955751228318     
 Born           1   2.1250662451977053E-002
 Born           2   2.6042655171551955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3443233742460108     
 Born           1   2.3128592701246443E-002
 Born           2   2.9480077872676392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2635788304624977     
 Born           1   2.1250662451923731E-002
 Born           2   2.6042655194751341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6811955752965630     
 Born           1   2.1250662451455887E-002
 Born           2   2.6042655185198784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2635788260585725     
 Born           1   2.3128592701408948E-002
 Born           2   2.9480077875701854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3368723274582490     
 Born           1   2.1250662451665365E-002
 Born           2   2.6042655188186290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6811955754800785     
 Born           1   2.1250662452052076E-002
 Born           2   2.6042655175372345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2729226914308520     
 Born           1   2.1250662452283402E-002
 Born           2   2.6042655191274565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3443233744997820     
 Born           1   2.3128592701526753E-002
 Born           2   2.9480077875707455E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.41125733932552     
 Born           1   1.6472914959982425E-002
 Born           2   1.4610677621018527E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3055493572136481     
 Born           1   2.3128592701133526E-002
 Born           2   2.9480077890212173E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3368723272034080     
 Born           1   2.1250662451348070E-002
 Born           2   2.6042655175677158E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2729226897424790     
 Born           1   2.1250662451326369E-002
 Born           2   2.6042655170667937E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6811955751228318     
 Born           1   2.1250662451977053E-002
 Born           2   2.6042655171551955E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3443233742460108     
 Born           1   2.3128592701246443E-002
 Born           2   2.9480077872676392E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2635788304624977     
 Born           1   2.1250662451923731E-002
 Born           2   2.6042655194751341E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6811955752965630     
 Born           1   2.1250662451455887E-002
 Born           2   2.6042655185198784E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2635788260585725     
 Born           1   2.3128592701408948E-002
 Born           2   2.9480077875701854E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3368723274582490     
 Born           1   2.1250662451665365E-002
 Born           2   2.6042655188186290E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6811955754800785     
 Born           1   2.1250662452052076E-002
 Born           2   2.6042655175372345E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2729226914308520     
 Born           1   2.1250662452283402E-002
 Born           2   2.6042655191274565E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3443233744997820     
 Born           1   2.3128592701526753E-002
 Born           2   2.9480077875707455E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.124455850156473     
 Born           1   1.7223906829442071E-002
 Born           2   1.5438378876859262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9229108804066213     
 Born           1   2.4135701683214113E-002
 Born           2   3.1108908374238236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710458020349381     
 Born           1   2.2180959521977548E-002
 Born           2   2.7483397193542109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3072148800867387     
 Born           1   2.2180959521935772E-002
 Born           2   2.7483397187328845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498176939255030     
 Born           1   2.2180959522694787E-002
 Born           2   2.7483397192532243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3787720470134168     
 Born           1   2.4135701683330402E-002
 Born           2   3.1108908376508481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3306497950856606     
 Born           1   2.2180959522629499E-002
 Born           2   2.7483397194295132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498176941027754     
 Born           1   2.2180959522056839E-002
 Born           2   2.7483397210066905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3306497905790931     
 Born           1   2.4135701683513699E-002
 Born           2   3.1108908380870057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3710458022951220     
 Born           1   2.2180959522320041E-002
 Born           2   2.7483397210508138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7498176942903099     
 Born           1   2.2180959522762674E-002
 Born           2   2.7483397195191540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3072148818111406     
 Born           1   2.2180959523034071E-002
 Born           2   2.7483397186637703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3787720472725220     
 Born           1   2.4135701683631102E-002
 Born           2   3.1108908357533642E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.98865914186547     
 Born           1   1.7223906829442071E-002
 Born           2   1.5438378876859262E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9229108804066213     
 Born           1   2.4135701683214113E-002
 Born           2   3.1108908374238236E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3710458020349381     
 Born           1   2.2180959521977548E-002
 Born           2   2.7483397193542109E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3072148800867387     
 Born           1   2.2180959521935772E-002
 Born           2   2.7483397187328845E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7498176939255030     
 Born           1   2.2180959522694787E-002
 Born           2   2.7483397192532243E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3787720470134168     
 Born           1   2.4135701683330402E-002
 Born           2   3.1108908376508481E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3306497950856606     
 Born           1   2.2180959522629499E-002
 Born           2   2.7483397194295132E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7498176941027754     
 Born           1   2.2180959522056839E-002
 Born           2   2.7483397210066905E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3306497905790931     
 Born           1   2.4135701683513699E-002
 Born           2   3.1108908380870057E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3710458022951220     
 Born           1   2.2180959522320041E-002
 Born           2   2.7483397210508138E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7498176942903099     
 Born           1   2.2180959522762674E-002
 Born           2   2.7483397195191540E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3072148818111406     
 Born           1   2.2180959523034071E-002
 Born           2   2.7483397186637703E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3787720472725220     
 Born           1   2.4135701683631102E-002
 Born           2   3.1108908357533642E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.021454885709971     
 Born           1   1.7991559561478344E-002
 Born           2   1.6298587254868573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5888473884842487     
 Born           1   2.5168103760267940E-002
 Born           2   3.2806820809494128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4018215069419977     
 Born           1   2.3135008514083021E-002
 Born           2   2.8985403682821238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3382372414886130     
 Born           1   2.3135008514043830E-002
 Born           2   2.8985403677635726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116454701292923     
 Born           1   2.3135008514832030E-002
 Born           2   2.8985403679868746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4098241540684255     
 Born           1   2.5168103760408966E-002
 Born           2   3.2806820799224911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3918054191454905     
 Born           1   2.3135008514778996E-002
 Born           2   2.8985403686141435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116454703094123     
 Born           1   2.3135008514173716E-002
 Born           2   2.8985403677979937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3918054145397116     
 Born           1   2.5168103760600240E-002
 Born           2   3.2806820815490843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4018215072065776     
 Born           1   2.3135008514430479E-002
 Born           2   2.8985403701954001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8116454705003395     
 Born           1   2.3135008514924182E-002
 Born           2   2.8985403697044897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3382372432415521     
 Born           1   2.3135008515185365E-002
 Born           2   2.8985403689141967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4098241543319014     
 Born           1   2.5168103760714013E-002
 Born           2   3.2806820818317142E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.56877265672119     
 Born           1   1.7991559561478344E-002
 Born           2   1.6298587254868573E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5888473884842487     
 Born           1   2.5168103760267940E-002
 Born           2   3.2806820809494128E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4018215069419977     
 Born           1   2.3135008514083021E-002
 Born           2   2.8985403682821238E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3382372414886130     
 Born           1   2.3135008514043830E-002
 Born           2   2.8985403677635726E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8116454701292923     
 Born           1   2.3135008514832030E-002
 Born           2   2.8985403679868746E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4098241540684255     
 Born           1   2.5168103760408966E-002
 Born           2   3.2806820799224911E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3918054191454905     
 Born           1   2.3135008514778996E-002
 Born           2   2.8985403686141435E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8116454703094123     
 Born           1   2.3135008514173716E-002
 Born           2   2.8985403677979937E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3918054145397116     
 Born           1   2.5168103760600240E-002
 Born           2   3.2806820815490843E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4018215072065776     
 Born           1   2.3135008514430479E-002
 Born           2   2.8985403701954001E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8116454705003395     
 Born           1   2.3135008514924182E-002
 Born           2   2.8985403697044897E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3382372432415521     
 Born           1   2.3135008515185365E-002
 Born           2   2.8985403689141967E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4098241543319014     
 Born           1   2.5168103760714013E-002
 Born           2   3.2806820818317142E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.054429650556322     
 Born           1   1.8723359525625750E-002
 Born           2   1.7142241785320934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2616315045339874     
 Born           1   2.6156873613697378E-002
 Born           2   3.4480747832171780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4235054076543769     
 Born           1   2.4049403480253952E-002
 Born           2   3.0466447453767234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3604269563507918     
 Born           1   2.4049403480196945E-002
 Born           2   3.0466447463015692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552688426024515     
 Born           1   2.4049403480978213E-002
 Born           2   3.0466447459538791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4317636692635398     
 Born           1   2.6156873613827288E-002
 Born           2   3.4480747831988489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4365478018194020     
 Born           1   2.4049403480921782E-002
 Born           2   3.0466447454406565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552688427840325     
 Born           1   2.4049403480346784E-002
 Born           2   3.0466447457761008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4365477971294025     
 Born           1   2.6156873614008858E-002
 Born           2   3.4480747839210102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4235054079214233     
 Born           1   2.4049403480619964E-002
 Born           2   3.0466447462243473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552688429769919     
 Born           1   2.4049403481063724E-002
 Born           2   3.0466447459157742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3604269581175403     
 Born           1   2.4049403481344583E-002
 Born           2   3.0466447462490959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4317636695294444     
 Born           1   2.6156873614141502E-002
 Born           2   3.4480747830359319E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.58548948743498     
 Born           1   1.8723359525625750E-002
 Born           2   1.7142241785320934E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2616315045339874     
 Born           1   2.6156873613697378E-002
 Born           2   3.4480747832171780E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4235054076543769     
 Born           1   2.4049403480253952E-002
 Born           2   3.0466447453767234E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3604269563507918     
 Born           1   2.4049403480196945E-002
 Born           2   3.0466447463015692E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8552688426024515     
 Born           1   2.4049403480978213E-002
 Born           2   3.0466447459538791E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4317636692635398     
 Born           1   2.6156873613827288E-002
 Born           2   3.4480747831988489E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4365478018194020     
 Born           1   2.4049403480921782E-002
 Born           2   3.0466447454406565E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8552688427840325     
 Born           1   2.4049403480346784E-002
 Born           2   3.0466447457761008E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4365477971294025     
 Born           1   2.6156873614008858E-002
 Born           2   3.4480747839210102E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4235054079214233     
 Born           1   2.4049403480619964E-002
 Born           2   3.0466447462243473E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8552688429769919     
 Born           1   2.4049403481063724E-002
 Born           2   3.0466447459157742E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3604269581175403     
 Born           1   2.4049403481344583E-002
 Born           2   3.0466447462490959E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4317636695294444     
 Born           1   2.6156873614141502E-002
 Born           2   3.4480747830359319E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.475574050326600     
 Born           1   1.9350683930836637E-002
 Born           2   1.7902724196693671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8770439426787657     
 Born           1   2.7011209303890976E-002
 Born           2   3.6003050697597867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4294158189166937     
 Born           1   2.4840543256224614E-002
 Born           2   3.1813723782808049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672466279380555     
 Born           1   2.4840543256138561E-002
 Born           2   3.1813723797789860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8672964199660322     
 Born           1   2.4840543256781002E-002
 Born           2   3.1813723791630412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4378808864942534     
 Born           1   2.7011209304019929E-002
 Born           2   3.6003050691978942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4525015112738320     
 Born           1   2.4840543256712519E-002
 Born           2   3.1813723792840389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8672964201469489     
 Born           1   2.4840543256277253E-002
 Born           2   3.1813723791039542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4525015065287112     
 Born           1   2.7011209304198588E-002
 Born           2   3.6003050699962025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4294158191831929     
 Born           1   2.4840543256581082E-002
 Born           2   3.1813723794147821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8672964203398124     
 Born           1   2.4840543256866732E-002
 Born           2   3.1813723778006450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672466296962091     
 Born           1   2.4840543257142973E-002
 Born           2   3.1813723787968987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4378808867595470     
 Born           1   2.7011209304335933E-002
 Born           2   3.6003050687895485E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.46773409238574     
 Born           1   1.9350683930836637E-002
 Born           2   1.7902724196693671E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8770439426787657     
 Born           1   2.7011209303890976E-002
 Born           2   3.6003050697597867E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4294158189166937     
 Born           1   2.4840543256224614E-002
 Born           2   3.1813723782808049E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3672466279380555     
 Born           1   2.4840543256138561E-002
 Born           2   3.1813723797789860E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8672964199660322     
 Born           1   2.4840543256781002E-002
 Born           2   3.1813723791630412E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4378808864942534     
 Born           1   2.7011209304019929E-002
 Born           2   3.6003050691978942E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4525015112738320     
 Born           1   2.4840543256712519E-002
 Born           2   3.1813723792840389E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8672964201469489     
 Born           1   2.4840543256277253E-002
 Born           2   3.1813723791039542E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4525015065287112     
 Born           1   2.7011209304198588E-002
 Born           2   3.6003050699962025E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4294158191831929     
 Born           1   2.4840543256581082E-002
 Born           2   3.1813723794147821E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8672964203398124     
 Born           1   2.4840543256866732E-002
 Born           2   3.1813723778006450E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3672466296962091     
 Born           1   2.4840543257142973E-002
 Born           2   3.1813723787968987E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4378808867595470     
 Born           1   2.7011209304335933E-002
 Born           2   3.6003050687895485E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.283160654469675     
 Born           1   1.9801807428281311E-002
 Born           2   1.8507166481317736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3587376788782812     
 Born           1   2.7634718642866329E-002
 Born           2   3.7231795033913062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4135232444969601     
 Born           1   2.5419589376617500E-002
 Born           2   3.2901751630019213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3527818077629732     
 Born           1   2.5419589376530403E-002
 Born           2   3.2901751629282593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356406278073836     
 Born           1   2.5419589376919696E-002
 Born           2   3.2901751630018820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4221177265412424     
 Born           1   2.7634718642950935E-002
 Born           2   3.7231795048951509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4284138325197295     
 Born           1   2.5419589376831232E-002
 Born           2   3.2901751630496513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356406279849597     
 Born           1   2.5419589376673889E-002
 Born           2   3.2901751621305399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4284138277621024     
 Born           1   2.7634718643131811E-002
 Born           2   3.7231795030392475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4135232447591006     
 Born           1   2.5419589376957819E-002
 Born           2   3.2901751634474003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8356406281750193     
 Born           1   2.5419589376970520E-002
 Born           2   3.2901751623532079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3527818094847053     
 Born           1   2.5419589377259341E-002
 Born           2   3.2901751615023091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4221177268021004     
 Born           1   2.7634718643234409E-002
 Born           2   3.7231795030907336E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   823.21984455512722     
 Born           1   1.9801807428281311E-002
 Born           2   1.8507166481317736E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3587376788782812     
 Born           1   2.7634718642866329E-002
 Born           2   3.7231795033913062E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4135232444969601     
 Born           1   2.5419589376617500E-002
 Born           2   3.2901751630019213E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3527818077629732     
 Born           1   2.5419589376530403E-002
 Born           2   3.2901751629282593E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8356406278073836     
 Born           1   2.5419589376919696E-002
 Born           2   3.2901751630018820E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4221177265412424     
 Born           1   2.7634718642950935E-002
 Born           2   3.7231795048951509E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4284138325197295     
 Born           1   2.5419589376831232E-002
 Born           2   3.2901751630496513E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8356406279849597     
 Born           1   2.5419589376673889E-002
 Born           2   3.2901751621305399E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4284138277621024     
 Born           1   2.7634718643131811E-002
 Born           2   3.7231795030392475E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4135232447591006     
 Born           1   2.5419589376957819E-002
 Born           2   3.2901751634474003E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8356406281750193     
 Born           1   2.5419589376970520E-002
 Born           2   3.2901751623532079E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3527818094847053     
 Born           1   2.5419589377259341E-002
 Born           2   3.2901751615023091E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4221177268021004     
 Born           1   2.7634718643234409E-002
 Born           2   3.7231795030907336E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.533627104071385     
 Born           1   2.0024249058935847E-002
 Born           2   1.8897556314452538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6423484840399798     
 Born           1   2.7954365722644831E-002
 Born           2   3.8050170919673973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3728033215727602     
 Born           1   2.5719099220360687E-002
 Born           2   3.3627203557554278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3140393058472308     
 Born           1   2.5719099220265461E-002
 Born           2   3.3627203547716580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542327203477504     
 Born           1   2.5719099220251434E-002
 Born           2   3.3627203556790302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3814298042251236     
 Born           1   2.7954365722722259E-002
 Born           2   3.8050170917283009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3584929349921051     
 Born           1   2.5719099220169562E-002
 Born           2   3.3627203551009749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542327205192780     
 Born           1   2.5719099220367865E-002
 Born           2   3.3627203548915043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3584929302727655     
 Born           1   2.7954365722859548E-002
 Born           2   3.8050170916401193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3728033218266393     
 Born           1   2.5719099220657186E-002
 Born           2   3.3627203552430088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542327207037287     
 Born           1   2.5719099220282367E-002
 Born           2   3.3627203539564965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3140393075046046     
 Born           1   2.5719099220544935E-002
 Born           2   3.3627203556724260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3814298044776225     
 Born           1   2.7954365722950420E-002
 Born           2   3.8050170918695785E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.07153389151449     
 Born           1   2.0024249058935847E-002
 Born           2   1.8897556314452538E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6423484840399798     
 Born           1   2.7954365722644831E-002
 Born           2   3.8050170919673973E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3728033215727602     
 Born           1   2.5719099220360687E-002
 Born           2   3.3627203557554278E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3140393058472308     
 Born           1   2.5719099220265461E-002
 Born           2   3.3627203547716580E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7542327203477504     
 Born           1   2.5719099220251434E-002
 Born           2   3.3627203556790302E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3814298042251236     
 Born           1   2.7954365722722259E-002
 Born           2   3.8050170917283009E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3584929349921051     
 Born           1   2.5719099220169562E-002
 Born           2   3.3627203551009749E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7542327205192780     
 Born           1   2.5719099220367865E-002
 Born           2   3.3627203548915043E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3584929302727655     
 Born           1   2.7954365722859548E-002
 Born           2   3.8050170916401193E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3728033218266393     
 Born           1   2.5719099220657186E-002
 Born           2   3.3627203552430088E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7542327207037287     
 Born           1   2.5719099220282367E-002
 Born           2   3.3627203539564965E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3140393075046046     
 Born           1   2.5719099220544935E-002
 Born           2   3.3627203556724260E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3814298044776225     
 Born           1   2.7954365722950420E-002
 Born           2   3.8050170918695785E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.659048777674514     
 Born           1   2.0006556247533946E-002
 Born           2   1.9052852781211390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7031193508793923     
 Born           1   2.7950049551689841E-002
 Born           2   3.8409789993566811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3091389468003887     
 Born           1   2.5720283244690681E-002
 Born           2   3.3947183545857019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2528119667024460     
 Born           1   2.5720283244582483E-002
 Born           2   3.3947183535640772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268358447385181     
 Born           1   2.5720283244114694E-002
 Born           2   3.3947183544224435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3176973669176744     
 Born           1   2.7950049551734978E-002
 Born           2   3.8409789990451308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2459521669006683     
 Born           1   2.5720283243994287E-002
 Born           2   3.3947183540791424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268358449018674     
 Born           1   2.5720283244650918E-002
 Born           2   3.3947183557111810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2459521622689493     
 Born           1   2.7950049551829066E-002
 Born           2   3.8409790001744426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3091389470428814     
 Born           1   2.5720283244931391E-002
 Born           2   3.3947183550457513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6268358450784381     
 Born           1   2.5720283244073175E-002
 Born           2   3.3947183540592811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2528119682740426     
 Born           1   2.5720283244344881E-002
 Born           2   3.3947183552961532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3176973671587096     
 Born           1   2.7950049551896373E-002
 Born           2   3.8409789997184305E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.78920241040839     
 Born           1   2.0006556247533946E-002
 Born           2   1.9052852781211390E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7031193508793923     
 Born           1   2.7950049551689841E-002
 Born           2   3.8409789993566811E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3091389468003887     
 Born           1   2.5720283244690681E-002
 Born           2   3.3947183545857019E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2528119667024460     
 Born           1   2.5720283244582483E-002
 Born           2   3.3947183535640772E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6268358447385181     
 Born           1   2.5720283244114694E-002
 Born           2   3.3947183544224435E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3176973669176744     
 Born           1   2.7950049551734978E-002
 Born           2   3.8409789990451308E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2459521669006683     
 Born           1   2.5720283243994287E-002
 Born           2   3.3947183540791424E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6268358449018674     
 Born           1   2.5720283244650918E-002
 Born           2   3.3947183557111810E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2459521622689493     
 Born           1   2.7950049551829066E-002
 Born           2   3.8409790001744426E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3091389470428814     
 Born           1   2.5720283244931391E-002
 Born           2   3.3947183550457513E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6268358450784381     
 Born           1   2.5720283244073175E-002
 Born           2   3.3947183540592811E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2528119682740426     
 Born           1   2.5720283244344881E-002
 Born           2   3.3947183552961532E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3176973671587096     
 Born           1   2.7950049551896373E-002
 Born           2   3.8409789997184305E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.701841269006593     
 Born           1   1.9785351029305891E-002
 Born           2   1.8998229374805994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6394983152704530     
 Born           1   2.7666191013956801E-002
 Born           2   3.8351606103360710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2294031324075356     
 Born           1   2.5463738295991443E-002
 Born           2   3.3897749515190056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1757712858525049     
 Born           1   2.5463738295864846E-002
 Born           2   3.3897749512082767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672135526742531     
 Born           1   2.5463738294955664E-002
 Born           2   3.3897749510181991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2378109506705237     
 Born           1   2.7666191013994479E-002
 Born           2   3.8351606112421022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1032270632853676     
 Born           1   2.5463738294797842E-002
 Born           2   3.3897749510473282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672135528283494     
 Born           1   2.5463738295928736E-002
 Born           2   3.3897749506049907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1032270587788187     
 Born           1   2.7666191014049980E-002
 Born           2   3.8351606109157533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2294031326370147     
 Born           1   2.5463738296182353E-002
 Born           2   3.3897749502993629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4672135529958288     
 Born           1   2.5463738294863689E-002
 Born           2   3.3897749505655108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1757712873281276     
 Born           1   2.5463738295110238E-002
 Born           2   3.3897749505273442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2378109508984649     
 Born           1   2.7666191014083644E-002
 Born           2   3.8351606109439039E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   708.32969146053665     
 Born           1   1.9785351029305891E-002
 Born           2   1.8998229374805994E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6394983152704530     
 Born           1   2.7666191013956801E-002
 Born           2   3.8351606103360710E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2294031324075356     
 Born           1   2.5463738295991443E-002
 Born           2   3.3897749515190056E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1757712858525049     
 Born           1   2.5463738295864846E-002
 Born           2   3.3897749512082767E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4672135526742531     
 Born           1   2.5463738294955664E-002
 Born           2   3.3897749510181991E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2378109506705237     
 Born           1   2.7666191013994479E-002
 Born           2   3.8351606112421022E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1032270632853676     
 Born           1   2.5463738294797842E-002
 Born           2   3.3897749510473282E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4672135528283494     
 Born           1   2.5463738295928736E-002
 Born           2   3.3897749506049907E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1032270587788187     
 Born           1   2.7666191014049980E-002
 Born           2   3.8351606109157533E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2294031326370147     
 Born           1   2.5463738296182353E-002
 Born           2   3.3897749502993629E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4672135529958288     
 Born           1   2.5463738294863689E-002
 Born           2   3.3897749505655108E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1757712873281276     
 Born           1   2.5463738295110238E-002
 Born           2   3.3897749505273442E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2378109508984649     
 Born           1   2.7666191014083644E-002
 Born           2   3.8351606109439039E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.267765672734036     
 Born           1   1.9432413947631406E-002
 Born           2   1.8795061662834234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4582147299940598     
 Born           1   2.7196830928863967E-002
 Born           2   3.7990099975621566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1434942328398647     
 Born           1   2.5035799564075301E-002
 Born           2   3.3579971396421598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0925584482101405     
 Born           1   2.5035799563925706E-002
 Born           2   3.3579971386162579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2951948280116881     
 Born           1   2.5035799562587478E-002
 Born           2   3.3579971399442680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1517011817828533     
 Born           1   2.7196830928881647E-002
 Born           2   3.7990099966008406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9484095434320867     
 Born           1   2.5035799562427231E-002
 Born           2   3.3579971386944472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2951948281566050     
 Born           1   2.5035799563949895E-002
 Born           2   3.3579971403814028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9484095390695346     
 Born           1   2.7196830928879930E-002
 Born           2   3.7990099967362737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1434942330563298     
 Born           1   2.5035799564190914E-002
 Born           2   3.3579971388376527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2951948283149317     
 Born           1   2.5035799562487668E-002
 Born           2   3.3579971379785912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0925584495915470     
 Born           1   2.5035799562703048E-002
 Born           2   3.3579971395687783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1517011819977463     
 Born           1   2.7196830928897554E-002
 Born           2   3.7990099979073374E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   669.98674609771649     
 Born           1   1.9432413947631406E-002
 Born           2   1.8795061662834234E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4582147299940598     
 Born           1   2.7196830928863967E-002
 Born           2   3.7990099975621566E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1434942328398647     
 Born           1   2.5035799564075301E-002
 Born           2   3.3579971396421598E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0925584482101405     
 Born           1   2.5035799563925706E-002
 Born           2   3.3579971386162579E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2951948280116881     
 Born           1   2.5035799562587478E-002
 Born           2   3.3579971399442680E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1517011817828533     
 Born           1   2.7196830928881647E-002
 Born           2   3.7990099966008406E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9484095434320867     
 Born           1   2.5035799562427231E-002
 Born           2   3.3579971386944472E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2951948281566050     
 Born           1   2.5035799563949895E-002
 Born           2   3.3579971403814028E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9484095390695346     
 Born           1   2.7196830928879930E-002
 Born           2   3.7990099967362737E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1434942330563298     
 Born           1   2.5035799564190914E-002
 Born           2   3.3579971388376527E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2951948283149317     
 Born           1   2.5035799562487668E-002
 Born           2   3.3579971379785912E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0925584495915470     
 Born           1   2.5035799562703048E-002
 Born           2   3.3579971395687783E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1517011819977463     
 Born           1   2.7196830928897554E-002
 Born           2   3.7990099979073374E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.233811827683056     
 Born           1   1.9031145752237185E-002
 Born           2   1.8519349199714179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2052735922728015     
 Born           1   2.6654879392608199E-002
 Born           2   3.7472899625866128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0615781979930734     
 Born           1   2.4540268413429697E-002
 Born           2   3.3124262018309132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0130938873642710     
 Born           1   2.4540268413257495E-002
 Born           2   3.3124262021641007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311486562987128     
 Born           1   2.4540268411622990E-002
 Born           2   3.3124261998373331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0695710933974301     
 Born           1   2.6654879392600143E-002
 Born           2   3.7472899625333568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8001827334294171     
 Born           1   2.4540268411453955E-002
 Born           2   3.3124262004053778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311486564354629     
 Born           1   2.4540268413303510E-002
 Born           2   3.3124262013604244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8001827292095047     
 Born           1   2.6654879392575402E-002
 Born           2   3.7472899626297099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0615781981978922     
 Born           1   2.4540268413487828E-002
 Born           2   3.3124262023327606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1311486565855526     
 Born           1   2.4540268411465355E-002
 Born           2   3.3124262004989824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0130938886625986     
 Born           1   2.4540268411681415E-002
 Born           2   3.3124262011885410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0695710936006297     
 Born           1   2.6654879392565362E-002
 Born           2   3.7472899633568843E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   636.55667437073635     
 Born           1   1.9031145752237185E-002
 Born           2   1.8519349199714179E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2052735922728015     
 Born           1   2.6654879392608199E-002
 Born           2   3.7472899625866128E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0615781979930734     
 Born           1   2.4540268413429697E-002
 Born           2   3.3124262018309132E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0130938873642710     
 Born           1   2.4540268413257495E-002
 Born           2   3.3124262021641007E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1311486562987128     
 Born           1   2.4540268411622990E-002
 Born           2   3.3124261998373331E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0695710933974301     
 Born           1   2.6654879392600143E-002
 Born           2   3.7472899625333568E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8001827334294171     
 Born           1   2.4540268411453955E-002
 Born           2   3.3124262004053778E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1311486564354629     
 Born           1   2.4540268413303510E-002
 Born           2   3.3124262013604244E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8001827292095047     
 Born           1   2.6654879392575402E-002
 Born           2   3.7472899626297099E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0615781981978922     
 Born           1   2.4540268413487828E-002
 Born           2   3.3124262023327606E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1311486565855526     
 Born           1   2.4540268411465355E-002
 Born           2   3.3124262004989824E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0130938886625986     
 Born           1   2.4540268411681415E-002
 Born           2   3.3124262011885410E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0695710936006297     
 Born           1   2.6654879392565362E-002
 Born           2   3.7472899633568843E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.421233823912523     
 Born           1   1.8656369927970592E-002
 Born           2   1.8241844894204906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9506045869933519     
 Born           1   2.6144015505984938E-002
 Born           2   3.6941043446148200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9920477225163857     
 Born           1   2.4072537033087163E-002
 Born           2   3.2655253145759053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9455800663580030     
 Born           1   2.4072537032914613E-002
 Born           2   3.2655253130405639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9918936778471750     
 Born           1   2.4072537031034180E-002
 Born           2   3.2655253139184932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9998466292722232     
 Born           1   2.6144015505962619E-002
 Born           2   3.6941043453393259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6740389912459244     
 Born           1   2.4072537030853734E-002
 Born           2   3.2655253141180697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9918936779773726     
 Born           1   2.4072537032929886E-002
 Born           2   3.2655253123599654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6740389871500394     
 Born           1   2.6144015505922678E-002
 Born           2   3.6941043452124417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9920477227117859     
 Born           1   2.4072537033133459E-002
 Born           2   3.2655253130242663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9918936781207783     
 Born           1   2.4072537030855781E-002
 Born           2   3.2655253135240164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9455800675901194     
 Born           1   2.4072537031065818E-002
 Born           2   3.2655253130518660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9998466294660195     
 Born           1   2.6144015505899995E-002
 Born           2   3.6941043460546676E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   609.93147598384530     
 Born           1   1.8656369927970592E-002
 Born           2   1.8241844894204906E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9506045869933519     
 Born           1   2.6144015505984938E-002
 Born           2   3.6941043446148200E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9920477225163857     
 Born           1   2.4072537033087163E-002
 Born           2   3.2655253145759053E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9455800663580030     
 Born           1   2.4072537032914613E-002
 Born           2   3.2655253130405639E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9918936778471750     
 Born           1   2.4072537031034180E-002
 Born           2   3.2655253139184932E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9998466292722232     
 Born           1   2.6144015505962619E-002
 Born           2   3.6941043453393259E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6740389912459244     
 Born           1   2.4072537030853734E-002
 Born           2   3.2655253141180697E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9918936779773726     
 Born           1   2.4072537032929886E-002
 Born           2   3.2655253123599654E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6740389871500394     
 Born           1   2.6144015505922678E-002
 Born           2   3.6941043452124417E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9920477227117859     
 Born           1   2.4072537033133459E-002
 Born           2   3.2655253130242663E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9918936781207783     
 Born           1   2.4072537030855781E-002
 Born           2   3.2655253135240164E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9455800675901194     
 Born           1   2.4072537031065818E-002
 Born           2   3.2655253130518660E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9998466294660195     
 Born           1   2.6144015505899995E-002
 Born           2   3.6941043460546676E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.405080353847811     
 Born           1   1.8364306801216215E-002
 Born           2   1.8017202064710908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7457408097666089     
 Born           1   2.5743574673842889E-002
 Born           2   3.6505608792800721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9407693719165202     
 Born           1   2.3705644151599852E-002
 Born           2   3.2271123077351618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8957590711235475     
 Born           1   2.3705644151419951E-002
 Born           2   3.2271123073061335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8891880692999581     
 Born           1   2.3705644149396621E-002
 Born           2   3.2271123055551592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9484193991338772     
 Born           1   2.5743574673805246E-002
 Born           2   3.6505608790334839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5808541146845476     
 Born           1   2.3705644149206145E-002
 Born           2   3.2271123062865111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8891880694255105     
 Born           1   2.3705644151421186E-002
 Born           2   3.2271123070982513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5808541106814862     
 Born           1   2.5743574673753791E-002
 Born           2   3.6505608789344034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9407693721052521     
 Born           1   2.3705644151607388E-002
 Born           2   3.2271123074481341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8891880695641783     
 Born           1   2.3705644149204147E-002
 Born           2   3.2271123058196313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8957590723090734     
 Born           1   2.3705644149390883E-002
 Born           2   3.2271123064395876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9484193993209857     
 Born           1   2.5743574673709163E-002
 Born           2   3.6505608792880403E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   591.13994774063951     
 Born           1   1.8364306801216215E-002
 Born           2   1.8017202064710908E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7457408097666089     
 Born           1   2.5743574673842889E-002
 Born           2   3.6505608792800721E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9407693719165202     
 Born           1   2.3705644151599852E-002
 Born           2   3.2271123077351618E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8957590711235475     
 Born           1   2.3705644151419951E-002
 Born           2   3.2271123073061335E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8891880692999581     
 Born           1   2.3705644149396621E-002
 Born           2   3.2271123055551592E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9484193991338772     
 Born           1   2.5743574673805246E-002
 Born           2   3.6505608790334839E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5808541146845476     
 Born           1   2.3705644149206145E-002
 Born           2   3.2271123062865111E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8891880694255105     
 Born           1   2.3705644151421186E-002
 Born           2   3.2271123070982513E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5808541106814862     
 Born           1   2.5743574673753791E-002
 Born           2   3.6505608789344034E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9407693721052521     
 Born           1   2.3705644151607388E-002
 Born           2   3.2271123074481341E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8891880695641783     
 Born           1   2.3705644149204147E-002
 Born           2   3.2271123058196313E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8957590723090734     
 Born           1   2.3705644149390883E-002
 Born           2   3.2271123064395876E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9484193993209857     
 Born           1   2.5743574673709163E-002
 Born           2   3.6505608792880403E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.487872827564907     
 Born           1   1.8191098324730530E-002
 Born           2   1.7881355698688467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6226275492778868     
 Born           1   2.5505285703772609E-002
 Born           2   3.6240705805791977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9112648103913747     
 Born           1   2.3487236768061446E-002
 Born           2   3.2037387230426826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8670830612660978     
 Born           1   2.3487236767876982E-002
 Born           2   3.2037387219491441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8300913071962692     
 Born           1   2.3487236765768450E-002
 Born           2   3.2037387227673441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9188272143428460     
 Born           1   2.5505285703745020E-002
 Born           2   3.6240705795731720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5271854327751067     
 Born           1   2.3487236765582804E-002
 Born           2   3.2037387223195774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8300913073192393     
 Born           1   2.3487236767874172E-002
 Born           2   3.2037387227193403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5271854288259408     
 Born           1   2.5505285703677768E-002
 Born           2   3.6240705794376996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9112648105763366     
 Born           1   2.3487236768055458E-002
 Born           2   3.2037387233141675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8300913074552030     
 Born           1   2.3487236765561356E-002
 Born           2   3.2037387222770814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8670830624255943     
 Born           1   2.3487236765756335E-002
 Born           2   3.2037387226994466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9188272145261964     
 Born           1   2.5505285703639059E-002
 Born           2   3.6240705798068040E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.61676212628117     
 Born           1   1.8191098324730530E-002
 Born           2   1.7881355698688467E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6226275492778868     
 Born           1   2.5505285703772609E-002
 Born           2   3.6240705805791977E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9112648103913747     
 Born           1   2.3487236768061446E-002
 Born           2   3.2037387230426826E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8670830612660978     
 Born           1   2.3487236767876982E-002
 Born           2   3.2037387219491441E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8300913071962692     
 Born           1   2.3487236765768450E-002
 Born           2   3.2037387227673441E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9188272143428460     
 Born           1   2.5505285703745020E-002
 Born           2   3.6240705795731720E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5271854327751067     
 Born           1   2.3487236765582804E-002
 Born           2   3.2037387223195774E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8300913073192393     
 Born           1   2.3487236767874172E-002
 Born           2   3.2037387227193403E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5271854288259408     
 Born           1   2.5505285703677768E-002
 Born           2   3.6240705794376996E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9112648105763366     
 Born           1   2.3487236768055458E-002
 Born           2   3.2037387233141675E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8300913074552030     
 Born           1   2.3487236765561356E-002
 Born           2   3.2037387222770814E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8670830624255943     
 Born           1   2.3487236765756335E-002
 Born           2   3.2037387226994466E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9188272145261964     
 Born           1   2.5505285703639059E-002
 Born           2   3.6240705798068040E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.290725762437887     
 Born           1   1.7483499755645011E-002
 Born           2   1.7311270553680765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1136043330402110     
 Born           1   2.4526638583358761E-002
 Born           2   3.5119292666804481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7959522429138364     
 Born           1   2.2589770707426356E-002
 Born           2   3.1047659649250895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7549484785630334     
 Born           1   2.2589770707228070E-002
 Born           2   3.1047659640448156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991116454321244     
 Born           1   2.2589770704880847E-002
 Born           2   3.1047659636601583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8031601810835749     
 Born           1   2.4526638583308634E-002
 Born           2   3.5119292657564693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3171160103760151     
 Born           1   2.2589770704686742E-002
 Born           2   3.1047659638966004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991116455453600     
 Born           1   2.2589770707216759E-002
 Born           2   3.1047659636617792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3171160066402741     
 Born           1   2.4526638583216156E-002
 Born           2   3.5119292651966293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7959522430846919     
 Born           1   2.2589770707382915E-002
 Born           2   3.1047659649774843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5991116456712406     
 Born           1   2.2589770704638815E-002
 Born           2   3.1047659638318837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7549484796258434     
 Born           1   2.2589770704828083E-002
 Born           2   3.1047659635915520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8031601812528226     
 Born           1   2.4526638583153189E-002
 Born           2   3.5119292666227204E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   541.29175642419352     
 Born           1   1.7483499755645011E-002
 Born           2   1.7311270553680765E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1136043330402110     
 Born           1   2.4526638583358761E-002
 Born           2   3.5119292666804481E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7959522429138364     
 Born           1   2.2589770707426356E-002
 Born           2   3.1047659649250895E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7549484785630334     
 Born           1   2.2589770707228070E-002
 Born           2   3.1047659640448156E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5991116454321244     
 Born           1   2.2589770704880847E-002
 Born           2   3.1047659636601583E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8031601810835749     
 Born           1   2.4526638583308634E-002
 Born           2   3.5119292657564693E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3171160103760151     
 Born           1   2.2589770704686742E-002
 Born           2   3.1047659638966004E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5991116455453600     
 Born           1   2.2589770707216759E-002
 Born           2   3.1047659636617792E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3171160066402741     
 Born           1   2.4526638583216156E-002
 Born           2   3.5119292651966293E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7959522430846919     
 Born           1   2.2589770707382915E-002
 Born           2   3.1047659649774843E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5991116456712406     
 Born           1   2.2589770704638815E-002
 Born           2   3.1047659638318837E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7549484796258434     
 Born           1   2.2589770704828083E-002
 Born           2   3.1047659635915520E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8031601812528226     
 Born           1   2.4526638583153189E-002
 Born           2   3.5119292666227204E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.81423181818882     
 Born           1   1.4858204769778165E-002
 Born           2   1.5074508509996164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2599969948912753     
 Born           1   2.0846461285763639E-002
 Born           2   3.0631242276430382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4108374763564495     
 Born           1   1.9211044421794509E-002
 Born           2   2.7084618702475012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3799114005916322     
 Born           1   1.9211044421594343E-002
 Born           2   2.7084618702363112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8275860721271338     
 Born           1   1.9211044418919406E-002
 Born           2   2.7084618700110353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4167495918271051     
 Born           1   2.0846461285674980E-002
 Born           2   3.0631242288568554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6126352662409298     
 Born           1   1.9211044418713217E-002
 Born           2   2.7084618697808602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8275860722118136     
 Born           1   1.9211044421545771E-002
 Born           2   2.7084618703042595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6126352632445284     
 Born           1   2.0846461285538409E-002
 Born           2   3.0631242281566973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4108374764853331     
 Born           1   1.9211044421671160E-002
 Born           2   2.7084618698869935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8275860723073838     
 Born           1   1.9211044418658948E-002
 Born           2   2.7084618689999579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3799114013771965     
 Born           1   1.9211044418780812E-002
 Born           2   2.7084618703714292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4167495919545696     
 Born           1   2.0846461285458875E-002
 Born           2   3.0631242277910399E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   427.39079355021289     
 Born           1   1.4858204769778165E-002
 Born           2   1.5074508509996164E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2599969948912753     
 Born           1   2.0846461285763639E-002
 Born           2   3.0631242276430382E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4108374763564495     
 Born           1   1.9211044421794509E-002
 Born           2   2.7084618702475012E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3799114005916322     
 Born           1   1.9211044421594343E-002
 Born           2   2.7084618702363112E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8275860721271338     
 Born           1   1.9211044418919406E-002
 Born           2   2.7084618700110353E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4167495918271051     
 Born           1   2.0846461285674980E-002
 Born           2   3.0631242288568554E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6126352662409298     
 Born           1   1.9211044418713217E-002
 Born           2   2.7084618697808602E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8275860722118136     
 Born           1   1.9211044421545771E-002
 Born           2   2.7084618703042595E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6126352632445284     
 Born           1   2.0846461285538409E-002
 Born           2   3.0631242281566973E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4108374764853331     
 Born           1   1.9211044421671160E-002
 Born           2   2.7084618698869935E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8275860723073838     
 Born           1   1.9211044418658948E-002
 Born           2   2.7084618689999579E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3799114013771965     
 Born           1   1.9211044418780812E-002
 Born           2   2.7084618703714292E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4167495919545696     
 Born           1   2.0846461285458875E-002
 Born           2   3.0631242277910399E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.097431709343624     
 Born           1   1.2269789129205389E-002
 Born           2   1.2768270216277063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6395601426025310     
 Born           1   1.7174478798014106E-002
 Born           2   2.5927892185762929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0702676116181489     
 Born           1   1.5836644410101911E-002
 Born           2   2.2929893899850239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0476727585727035     
 Born           1   1.5836644409926725E-002
 Born           2   2.2929893898064737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451641571298063     
 Born           1   1.5836644407455309E-002
 Born           2   2.2929893899312701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0748978041252306     
 Born           1   1.7174478797922652E-002
 Born           2   2.5927892189642418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0223927062071732     
 Born           1   1.5836644407278097E-002
 Born           2   2.2929893891373804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451641571926854     
 Born           1   1.5836644409873799E-002
 Born           2   2.2929893899944388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0223927055683610     
 Born           1   1.7174478797790972E-002
 Born           2   2.5927892184431501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0702676117142988     
 Born           1   1.5836644409975668E-002
 Born           2   2.2929893900435176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1451641572642730     
 Born           1   1.5836644407209815E-002
 Born           2   2.2929893901137031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0476727591526063     
 Born           1   1.5836644407323106E-002
 Born           2   2.2929893886384265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0748978042202553     
 Born           1   1.7174478797715088E-002
 Born           2   2.5927892180570464E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.61062914912952     
 Born           1   1.2269789129205389E-002
 Born           2   1.2768270216277063E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6395601426025310     
 Born           1   1.7174478798014106E-002
 Born           2   2.5927892185762929E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0702676116181489     
 Born           1   1.5836644410101911E-002
 Born           2   2.2929893899850239E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0476727585727035     
 Born           1   1.5836644409926725E-002
 Born           2   2.2929893898064737E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1451641571298063     
 Born           1   1.5836644407455309E-002
 Born           2   2.2929893899312701E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0748978041252306     
 Born           1   1.7174478797922652E-002
 Born           2   2.5927892189642418E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0223927062071732     
 Born           1   1.5836644407278097E-002
 Born           2   2.2929893891373804E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1451641571926854     
 Born           1   1.5836644409873799E-002
 Born           2   2.2929893899944388E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0223927055683610     
 Born           1   1.7174478797790972E-002
 Born           2   2.5927892184431501E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0702676117142988     
 Born           1   1.5836644409975668E-002
 Born           2   2.2929893900435176E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1451641572642730     
 Born           1   1.5836644407209815E-002
 Born           2   2.2929893901137031E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0476727591526063     
 Born           1   1.5836644407323106E-002
 Born           2   2.2929893886384265E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0748978042202553     
 Born           1   1.7174478797715088E-002
 Born           2   2.5927892180570464E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.682798882471179     
 Born           1   1.2170538305751597E-002
 Born           2   1.2767247753262052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8021635411375092     
 Born           1   1.7030649493840085E-002
 Born           2   2.5935018315651768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0115301458941985     
 Born           1   1.5707359445929086E-002
 Born           2   2.2937503906445759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99075123476329818     
 Born           1   1.5707359445742881E-002
 Born           2   2.2937503900952751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276226881418489     
 Born           1   1.5707359443140653E-002
 Born           2   2.2937503897379881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0160938512536861     
 Born           1   1.7030649493751514E-002
 Born           2   2.5935018315314510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9720429926617569     
 Born           1   1.5707359442953400E-002
 Born           2   2.2937503895976659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276226882007249     
 Born           1   1.5707359445682210E-002
 Born           2   2.2937503907044374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9720429920393863     
 Born           1   1.7030649493599302E-002
 Born           2   2.5935018313702492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0115301459846586     
 Born           1   1.5707359445782221E-002
 Born           2   2.2937503909098074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0276226882683699     
 Born           1   1.5707359442881704E-002
 Born           2   2.2937503899829422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99075123530454268     
 Born           1   1.5707359442990083E-002
 Born           2   2.2937503896984503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0160938513430287     
 Born           1   1.7030649493510151E-002
 Born           2   2.5935018310512786E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   323.01328685989853     
 Born           1   1.2170538305751597E-002
 Born           2   1.2767247753262052E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8021635411375092     
 Born           1   1.7030649493840085E-002
 Born           2   2.5935018315651768E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0115301458941985     
 Born           1   1.5707359445929086E-002
 Born           2   2.2937503906445759E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.99075123476329818     
 Born           1   1.5707359445742881E-002
 Born           2   2.2937503900952751E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0276226881418489     
 Born           1   1.5707359443140653E-002
 Born           2   2.2937503897379881E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0160938512536861     
 Born           1   1.7030649493751514E-002
 Born           2   2.5935018315314510E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9720429926617569     
 Born           1   1.5707359442953400E-002
 Born           2   2.2937503895976659E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0276226882007249     
 Born           1   1.5707359445682210E-002
 Born           2   2.2937503907044374E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9720429920393863     
 Born           1   1.7030649493599302E-002
 Born           2   2.5935018313702492E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0115301459846586     
 Born           1   1.5707359445782221E-002
 Born           2   2.2937503909098074E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0276226882683699     
 Born           1   1.5707359442881704E-002
 Born           2   2.2937503899829422E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.99075123530454268     
 Born           1   1.5707359442990083E-002
 Born           2   2.2937503896984503E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0160938513430287     
 Born           1   1.7030649493510151E-002
 Born           2   2.5935018310512786E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.380522035449346     
 Born           1   1.3117185825397507E-002
 Born           2   1.3813100879486503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8826408798881875     
 Born           1   1.8380953213523173E-002
 Born           2   2.8110216996700157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0309227169730020     
 Born           1   1.6954906641095582E-002
 Born           2   2.4862041063071970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0106599575335442     
 Born           1   1.6954906640880622E-002
 Born           2   2.4862041066925529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668640414202790     
 Born           1   1.6954906637745404E-002
 Born           2   2.4862041064690365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0359425466212822     
 Born           1   1.8380953213404404E-002
 Born           2   2.8110216993483054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9453455900973515     
 Born           1   1.6954906637535096E-002
 Born           2   2.4862041056735824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668640414792607     
 Born           1   1.6954906640801775E-002
 Born           2   2.4862041060042438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9453455894841551     
 Born           1   1.8380953213214018E-002
 Born           2   2.8110217002650512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0309227170644313     
 Born           1   1.6954906640888806E-002
 Born           2   2.4862041067223542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0668640415481994     
 Born           1   1.6954906637436474E-002
 Born           2   2.4862041058808961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0106599580719331     
 Born           1   1.6954906637542407E-002
 Born           2   2.4862041059502048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0359425467114725     
 Born           1   1.8380953213093583E-002
 Born           2   2.8110216997618625E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.91877323415650     
 Born           1   1.3117185825397507E-002
 Born           2   1.3813100879486503E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8826408798881875     
 Born           1   1.8380953213523173E-002
 Born           2   2.8110216996700157E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0309227169730020     
 Born           1   1.6954906641095582E-002
 Born           2   2.4862041063071970E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0106599575335442     
 Born           1   1.6954906640880622E-002
 Born           2   2.4862041066925529E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0668640414202790     
 Born           1   1.6954906637745404E-002
 Born           2   2.4862041064690365E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0359425466212822     
 Born           1   1.8380953213404404E-002
 Born           2   2.8110216993483054E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9453455900973515     
 Born           1   1.6954906637535096E-002
 Born           2   2.4862041056735824E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0668640414792607     
 Born           1   1.6954906640801775E-002
 Born           2   2.4862041060042438E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9453455894841551     
 Born           1   1.8380953213214018E-002
 Born           2   2.8110217002650512E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0309227170644313     
 Born           1   1.6954906640888806E-002
 Born           2   2.4862041067223542E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0668640415481994     
 Born           1   1.6954906637436474E-002
 Born           2   2.4862041058808961E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0106599580719331     
 Born           1   1.6954906637542407E-002
 Born           2   2.4862041059502048E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0359425467114725     
 Born           1   1.8380953213093583E-002
 Born           2   2.8110216997618625E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.873123906722370     
 Born           1   1.4127088915434564E-002
 Born           2   1.4925452736391318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1540496740621622     
 Born           1   1.9833545049403142E-002
 Born           2   3.0441442016328235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0534281368286746     
 Born           1   1.8296797268356643E-002
 Born           2   2.6924610927117385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0337116596245337     
 Born           1   1.8296797268110218E-002
 Born           2   2.6924610925220777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123845923899243     
 Born           1   1.8296797264332754E-002
 Born           2   2.6924610915621413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589575100667592     
 Born           1   1.9833545049249370E-002
 Born           2   3.0441442016020786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9770257925870829     
 Born           1   1.8296797264072049E-002
 Born           2   2.6924610917074194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123845924488558     
 Born           1   1.8296797268002790E-002
 Born           2   2.6924610929621164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9770257900847243     
 Born           1   1.9833545049009690E-002
 Born           2   3.0441442016387531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0534281369209983     
 Born           1   1.8296797268084641E-002
 Born           2   2.6924610922444277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1123845925191205     
 Born           1   1.8296797263953803E-002
 Born           2   2.6924610920274538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0337116601577487     
 Born           1   1.8296797264045074E-002
 Born           2   2.6924610916190769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0589575101576765     
 Born           1   1.9833545048855421E-002
 Born           2   3.0441442018544551E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.79725123962510     
 Born           1   1.4127088915434564E-002
 Born           2   1.4925452736391318E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1540496740621622     
 Born           1   1.9833545049403142E-002
 Born           2   3.0441442016328235E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0534281368286746     
 Born           1   1.8296797268356643E-002
 Born           2   2.6924610927117385E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0337116596245337     
 Born           1   1.8296797268110218E-002
 Born           2   2.6924610925220777E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1123845923899243     
 Born           1   1.8296797264332754E-002
 Born           2   2.6924610915621413E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0589575100667592     
 Born           1   1.9833545049249370E-002
 Born           2   3.0441442016020786E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9770257925870829     
 Born           1   1.8296797264072049E-002
 Born           2   2.6924610917074194E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1123845924488558     
 Born           1   1.8296797268002790E-002
 Born           2   2.6924610929621164E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9770257900847243     
 Born           1   1.9833545049009690E-002
 Born           2   3.0441442016387531E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0534281369209983     
 Born           1   1.8296797268084641E-002
 Born           2   2.6924610922444277E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1123845925191205     
 Born           1   1.8296797263953803E-002
 Born           2   2.6924610920274538E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0337116601577487     
 Born           1   1.8296797264045074E-002
 Born           2   2.6924610916190769E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0589575101576765     
 Born           1   1.9833545048855421E-002
 Born           2   3.0441442018544551E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   53.137390693784653     
 Born           1   1.5151914706526735E-002
 Born           2   1.6051561904962182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5884057735563974     
 Born           1   2.1321475298451395E-002
 Born           2   3.2822143809303745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0781737356428072     
 Born           1   1.9671196707907099E-002
 Born           2   2.9030955524995866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0590024708647718     
 Born           1   1.9671196707617657E-002
 Born           2   2.9030955528702073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624150361740018     
 Born           1   1.9671196703057687E-002
 Born           2   2.9030955517907586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0842421042613826     
 Born           1   2.1321475298272503E-002
 Born           2   3.2822143806174073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0325645157603049     
 Born           1   1.9671196702766146E-002
 Born           2   2.9030955517310916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624150362326873     
 Born           1   1.9671196707479376E-002
 Born           2   2.9030955524629806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0325645131047581     
 Born           1   2.1321475297969444E-002
 Born           2   3.2822143808359486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0781737357357521     
 Born           1   1.9671196707549340E-002
 Born           2   2.9030955528195787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1624150363041204     
 Born           1   1.9671196702610610E-002
 Born           2   2.9030955511814536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0590024713898742     
 Born           1   1.9671196702695574E-002
 Born           2   2.9030955517488820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0842421043527881     
 Born           1   2.1321475297780525E-002
 Born           2   3.2822143800283054E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.02353106299341     
 Born           1   1.5151914706526735E-002
 Born           2   1.6051561904962182E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5884057735563974     
 Born           1   2.1321475298451395E-002
 Born           2   3.2822143809303745E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0781737356428072     
 Born           1   1.9671196707907099E-002
 Born           2   2.9030955524995866E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0590024708647718     
 Born           1   1.9671196707617657E-002
 Born           2   2.9030955528702073E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1624150361740018     
 Born           1   1.9671196703057687E-002
 Born           2   2.9030955517907586E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0842421042613826     
 Born           1   2.1321475298272503E-002
 Born           2   3.2822143806174073E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0325645157603049     
 Born           1   1.9671196702766146E-002
 Born           2   2.9030955517310916E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1624150362326873     
 Born           1   1.9671196707479376E-002
 Born           2   2.9030955524629806E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0325645131047581     
 Born           1   2.1321475297969444E-002
 Born           2   3.2822143808359486E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0781737357357521     
 Born           1   1.9671196707549340E-002
 Born           2   2.9030955528195787E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1624150363041204     
 Born           1   1.9671196702610610E-002
 Born           2   2.9030955511814536E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0590024713898742     
 Born           1   1.9671196702695574E-002
 Born           2   2.9030955517488820E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0842421043527881     
 Born           1   2.1321475297780525E-002
 Born           2   3.2822143800283054E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.840047623656830     
 Born           1   1.6106835625592095E-002
 Born           2   1.7099032305025093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.066780795610075     
 Born           1   2.2721951534837560E-002
 Born           2   3.5057674237307058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1030213788778394     
 Born           1   2.0964712410576278E-002
 Born           2   3.1008869774916246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0843435896868208     
 Born           1   2.0964712410243062E-002
 Born           2   3.1008869768624092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126307684311883     
 Born           1   2.0964712404850119E-002
 Born           2   3.1008869758603184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1096098876583009     
 Born           1   2.2721951534613490E-002
 Born           2   3.5057674235890304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0878282083898076     
 Born           1   2.0964712404515508E-002
 Born           2   3.1008869751112614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126307684893813     
 Born           1   2.0964712410068285E-002
 Born           2   3.1008869774573686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0878282055855606     
 Born           1   2.2721951534246169E-002
 Born           2   3.5057674229940507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1030213789710894     
 Born           1   2.0964712410130076E-002
 Born           2   3.1008869769875038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2126307685617275     
 Born           1   2.0964712404303480E-002
 Born           2   3.1008869763015548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0843435902010623     
 Born           1   2.0964712404383905E-002
 Born           2   3.1008869757375481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1096098877498100     
 Born           1   2.2721951534010330E-002
 Born           2   3.5057674230684358E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.75078047475688     
 Born           1   1.6106835625592095E-002
 Born           2   1.7099032305025093E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.066780795610075     
 Born           1   2.2721951534837560E-002
 Born           2   3.5057674237307058E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1030213788778394     
 Born           1   2.0964712410576278E-002
 Born           2   3.1008869774916246E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0843435896868208     
 Born           1   2.0964712410243062E-002
 Born           2   3.1008869768624092E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2126307684311883     
 Born           1   2.0964712404850119E-002
 Born           2   3.1008869758603184E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1096098876583009     
 Born           1   2.2721951534613490E-002
 Born           2   3.5057674235890304E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0878282083898076     
 Born           1   2.0964712404515508E-002
 Born           2   3.1008869751112614E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2126307684893813     
 Born           1   2.0964712410068285E-002
 Born           2   3.1008869774573686E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0878282055855606     
 Born           1   2.2721951534246169E-002
 Born           2   3.5057674229940507E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1030213789710894     
 Born           1   2.0964712410130076E-002
 Born           2   3.1008869769875038E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2126307685617275     
 Born           1   2.0964712404303480E-002
 Born           2   3.1008869763015548E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0843435902010623     
 Born           1   2.0964712404383905E-002
 Born           2   3.1008869757375481E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1096098877498100     
 Born           1   2.2721951534010330E-002
 Born           2   3.5057674230684358E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   66.232808085417261     
 Born           1   1.6870795624832756E-002
 Born           2   1.7936042836132328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.376406467824523     
 Born           1   2.3853891842839512E-002
 Born           2   3.6861430473046693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1243308746138565     
 Born           1   2.2010136593993486E-002
 Born           2   3.2604781660632625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1060288901425930     
 Born           1   2.2010136593630915E-002
 Born           2   3.2604781651888589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556773215150057     
 Born           1   2.2010136587460021E-002
 Born           2   3.2604781643813837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1313466536699988     
 Born           1   2.3853891842570252E-002
 Born           2   3.6861430479159763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1347831078354922     
 Born           1   2.2010136587094095E-002
 Born           2   3.2604781643878666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556773215725414     
 Born           1   2.2010136593426884E-002
 Born           2   3.2604781654663272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1347831049079291     
 Born           1   2.3853891842141206E-002
 Born           2   3.6861430468319408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1243308747070182     
 Born           1   2.2010136593463563E-002
 Born           2   3.2604781666307082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2556773216454005     
 Born           1   2.2010136586856299E-002
 Born           2   3.2604781637206174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1060288906449729     
 Born           1   2.2010136586922829E-002
 Born           2   3.2604781640851919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1313466537612518     
 Born           1   2.3853891841861246E-002
 Born           2   3.6861430469572902E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.83389352502860     
 Born           1   1.6870795624832756E-002
 Born           2   1.7936042836132328E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.376406467824523     
 Born           1   2.3853891842839512E-002
 Born           2   3.6861430473046693E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1243308746138565     
 Born           1   2.2010136593993486E-002
 Born           2   3.2604781660632625E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1060288901425930     
 Born           1   2.2010136593630915E-002
 Born           2   3.2604781651888589E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2556773215150057     
 Born           1   2.2010136587460021E-002
 Born           2   3.2604781643813837E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1313466536699988     
 Born           1   2.3853891842570252E-002
 Born           2   3.6861430479159763E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1347831078354922     
 Born           1   2.2010136587094095E-002
 Born           2   3.2604781643878666E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2556773215725414     
 Born           1   2.2010136593426884E-002
 Born           2   3.2604781654663272E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1347831049079291     
 Born           1   2.3853891842141206E-002
 Born           2   3.6861430468319408E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1243308747070182     
 Born           1   2.2010136593463563E-002
 Born           2   3.2604781666307082E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2556773216454005     
 Born           1   2.2010136586856299E-002
 Born           2   3.2604781637206174E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1060288906449729     
 Born           1   2.2010136586922829E-002
 Born           2   3.2604781640851919E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1313466537612518     
 Born           1   2.3853891841861246E-002
 Born           2   3.6861430469572902E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   71.174301801123690     
 Born           1   1.7310312565607635E-002
 Born           2   1.8417203756302520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.243726601193410     
 Born           1   2.4512324285873063E-002
 Born           2   3.7909204659840676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1375834192729384     
 Born           1   2.2618209095837515E-002
 Born           2   3.3531834083493497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1194751444587818     
 Born           1   2.2618209095436312E-002
 Born           2   3.3531834093926226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824321925282844     
 Born           1   2.2618209088765363E-002
 Born           2   3.3531834075493908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1448487980245234     
 Born           1   2.4512324285578032E-002
 Born           2   3.7909204664657305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1636201227176817     
 Born           1   2.2618209088368379E-002
 Born           2   3.3531834080044142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824321925852460     
 Born           1   2.2618209095226115E-002
 Born           2   3.3531834082275552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1636201197164757     
 Born           1   2.4512324285103925E-002
 Born           2   3.7909204668751767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1375834193657788     
 Born           1   2.2618209095231632E-002
 Born           2   3.3531834094114965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824321926582107     
 Born           1   2.2618209088109232E-002
 Born           2   3.3531834076264620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1194751449517690     
 Born           1   2.2618209088164972E-002
 Born           2   3.3531834067924781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1448487981153808     
 Born           1   2.4512324284798718E-002
 Born           2   3.7909204652740439E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.38197763500426     
 Born           1   1.7310312565607635E-002
 Born           2   1.8417203756302520E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.243726601193410     
 Born           1   2.4512324285873063E-002
 Born           2   3.7909204659840676E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1375834192729384     
 Born           1   2.2618209095837515E-002
 Born           2   3.3531834083493497E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1194751444587818     
 Born           1   2.2618209095436312E-002
 Born           2   3.3531834093926226E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2824321925282844     
 Born           1   2.2618209088765363E-002
 Born           2   3.3531834075493908E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1448487980245234     
 Born           1   2.4512324285578032E-002
 Born           2   3.7909204664657305E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1636201227176817     
 Born           1   2.2618209088368379E-002
 Born           2   3.3531834080044142E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2824321925852460     
 Born           1   2.2618209095226115E-002
 Born           2   3.3531834082275552E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1636201197164757     
 Born           1   2.4512324285103925E-002
 Born           2   3.7909204668751767E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1375834193657788     
 Born           1   2.2618209095231632E-002
 Born           2   3.3531834094114965E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2824321926582107     
 Born           1   2.2618209088109232E-002
 Born           2   3.3531834076264620E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1194751449517690     
 Born           1   2.2618209088164972E-002
 Born           2   3.3531834067924781E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1448487981153808     
 Born           1   2.4512324284798718E-002
 Born           2   3.7909204652740439E-005
 end RHOVAL
10.11.2023 12:19:54:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:54:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71155583
          p =  0.74930802
          d =  9.54693736
          ns   9.54693736
          -------------------
          TOT 11.00489805
   ==========================
      2   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
      3   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
      4   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
      5   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
      6   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
      7   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
      8   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
      9   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
     10   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
     11   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
     12   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362
   ==========================
     13   s =  0.70895781
          p =  0.70719798
          d =  9.53972604
          ns   9.53972604
          -------------------
          TOT 10.95259362

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

10.11.2023 12:19:54:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:19:54:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:19:54:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:54:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004898
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =     0.004898

  Atom    2 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047406

  Atom    3 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047406

  Atom    4 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047406

  Atom    5 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047406

  Atom    6 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047406

  Atom    7 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047406

  Atom    8 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047406

  Atom    9 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047406

  Atom   10 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047406

  Atom   11 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047406

  Atom   12 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047406

  Atom   13 charge in wigner seitz cell =   28.952594
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047406

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:19:54:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:54:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:54:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:54:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:19:54:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:54:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:54:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:54:  >>>>>>>>>>>>>>>>>>>>> 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 12:19:55:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:55:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:55:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:55:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:55:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:55:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.4955D-07
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.4118D-08
      rms-error for atom  2 :v+ + v- =  5.9324D-08
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.6109D-08
      rms-error for atom  3 :v+ + v- =  5.8581D-08
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.6162D-08
      rms-error for atom  4 :v+ + v- =  5.8587D-08
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.6162D-08
      rms-error for atom  5 :v+ + v- =  5.8749D-08
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.6171D-08
      rms-error for atom  6 :v+ + v- =  5.9332D-08
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.6110D-08
      rms-error for atom  7 :v+ + v- =  5.8755D-08
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.6171D-08
      rms-error for atom  8 :v+ + v- =  5.8596D-08
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.6163D-08
      rms-error for atom  9 :v+ + v- =  5.9346D-08
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.6110D-08
      rms-error for atom 10 :v+ + v- =  5.8602D-08
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.6163D-08
      rms-error for atom 11 :v+ + v- =  5.8764D-08
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.6172D-08
      rms-error for atom 12 :v+ + v- =  5.8770D-08
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.6172D-08
      rms-error for atom 13 :v+ + v- =  5.9355D-08
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.6111D-08
      ITERATION  18 average rms-error : v+ + v- =  7.1961D-08
10.11.2023 12:19:55:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:55:  >>>>>>>>>>>>>>>>>>>>> mix broy >>>>>>>>>>>>>>>>>>>>>
 generalized anderson method used 
 Iteration index (read in):  18
      amj , ---> j=2, 17
          -9.03D-06 -3.51D-04  6.12D-05 -2.73D-04  4.23D-04  1.57D-05  2.58D-04
          -3.05D-04  2.87D-04  3.21D-04 -7.17D-04 -3.45D-03  5.76D-02 -8.21D-03
          -6.44D-02  1.24D+00
10.11.2023 12:19:55:  <<<<<<<<<<<<<<<<<<< end mix broy <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:55:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.0167412409828949E-012
 cutting pot. ispin           1 iatom           1 ilm           3 rms   3.5350263643645206E-011
 cutting pot. ispin           1 iatom           1 ilm           4 rms   4.3434568151292973E-012
 cutting pot. ispin           1 iatom           1 ilm           5 rms   6.9202277939018583E-014
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.0307263913006258E-013
 cutting pot. ispin           1 iatom           1 ilm           7 rms   3.8339480110788557E-009
 cutting pot. ispin           1 iatom           1 ilm           8 rms   7.3092520549162170E-014
 cutting pot. ispin           1 iatom           1 ilm           9 rms   4.4769659420933654E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.8911422555570493E-013
 cutting pot. ispin           1 iatom           1 ilm          11 rms   7.2498988999207579E-016
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.4552397636901511E-013
 cutting pot. ispin           1 iatom           1 ilm          13 rms   4.1360832453308196E-012
 cutting pot. ispin           1 iatom           1 ilm          14 rms   3.1580799579106599E-013
 cutting pot. ispin           1 iatom           1 ilm          15 rms   5.0716130375907620E-014
 cutting pot. ispin           1 iatom           1 ilm          16 rms   4.0299331677242318E-013
 cutting pot. ispin           1 iatom           1 ilm          17 rms   5.2100471392070420E-016
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.1839108947762212E-014
 cutting pot. ispin           1 iatom           1 ilm          19 rms   8.5811959740313339E-015
 cutting pot. ispin           1 iatom           1 ilm          20 rms   5.3438906868618451E-015
 cutting pot. ispin           1 iatom           1 ilm          22 rms   3.2256275395948430E-015
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.3712139671018944E-014
 cutting pot. ispin           1 iatom           1 ilm          24 rms   8.5067093756342235E-015
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.0584487147975206E-011
 cutting pot. ispin           1 iatom           2 ilm           6 rms   4.2804157959208756E-012
 cutting pot. ispin           1 iatom           2 ilm           8 rms   4.3185359903679899E-012
 cutting pot. ispin           1 iatom           2 ilm           9 rms   2.7040288836704052E-013
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.4876555038828185E-013
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.3620464512754737E-012
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.3468857528535622E-014
 cutting pot. ispin           1 iatom           2 ilm          17 rms   5.9140612103805446E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   4.2507668415254632E-013
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.6055931361473983E-013
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.6192016754267479E-013
 cutting pot. ispin           1 iatom           2 ilm          23 rms   7.0871679296795826E-014
 cutting pot. ispin           1 iatom           2 ilm          24 rms   4.2884284162833226E-013
 cutting pot. ispin           1 iatom           3 ilm           2 rms   9.3521948295595826E-013
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.9660385630860565E-013
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.9187295145875455E-013
 cutting pot. ispin           1 iatom           3 ilm          10 rms   8.2842440311446318E-014
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.7582056074411809E-014
 cutting pot. ispin           1 iatom           3 ilm          12 rms   6.4058577762437048E-014
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.0240952727375296E-015
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.9152082610734775E-014
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.1287904371971512E-014
 cutting pot. ispin           1 iatom           3 ilm          20 rms   7.1403035009988200E-015
 cutting pot. ispin           1 iatom           4 ilm           4 rms   2.3166293140814575E-012
 cutting pot. ispin           1 iatom           4 ilm           5 rms   4.6119358303845811E-013
 cutting pot. ispin           1 iatom           4 ilm           8 rms   5.2814100330744188E-013
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.3456615811922276E-014
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.6257239168702680E-013
 cutting pot. ispin           1 iatom           4 ilm          16 rms   2.0812266441717181E-013
 cutting pot. ispin           1 iatom           4 ilm          17 rms   9.1396668039453729E-016
 cutting pot. ispin           1 iatom           4 ilm          19 rms   4.9149676645832186E-014
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.9893508465880643E-014
 cutting pot. ispin           1 iatom           4 ilm          24 rms   5.2518063613341646E-014
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.2005162989671995E-012
 cutting pot. ispin           1 iatom           5 ilm           5 rms   3.2168786494213423E-013
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.9213692956797184E-013
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.1170343492431796E-013
 cutting pot. ispin           1 iatom           5 ilm          11 rms   1.3208744156002233E-014
 cutting pot. ispin           1 iatom           5 ilm          12 rms   9.0162036629962373E-014
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.0345937468718802E-015
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.9234173607966643E-014
 cutting pot. ispin           1 iatom           5 ilm          19 rms   3.4274462565906990E-014
 cutting pot. ispin           1 iatom           5 ilm          20 rms   7.0158480857743744E-015
 cutting pot. ispin           1 iatom           6 ilm           3 rms   2.0843135971628842E-011
 cutting pot. ispin           1 iatom           6 ilm           6 rms   4.2749920034829971E-012
 cutting pot. ispin           1 iatom           6 ilm           8 rms   4.4364473055198003E-012
 cutting pot. ispin           1 iatom           6 ilm           9 rms   6.9971205955642501E-013
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.4431196748973033E-013
 cutting pot. ispin           1 iatom           6 ilm          13 rms   2.3918446723549396E-012
 cutting pot. ispin           1 iatom           6 ilm          15 rms   6.6180179655720547E-014
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.0469253988885920E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.2468200162692175E-013
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.6019628984689701E-013
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.6668447344914774E-013
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.8133067558054701E-013
 cutting pot. ispin           1 iatom           6 ilm          24 rms   4.4062917989642262E-013
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.5014799402879896E-012
 cutting pot. ispin           1 iatom           7 ilm           5 rms   5.4147175970716605E-013
 cutting pot. ispin           1 iatom           7 ilm           8 rms   5.0719980184007204E-013
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.9770172065166679E-014
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.7471217006350305E-013
 cutting pot. ispin           1 iatom           7 ilm          16 rms   2.2563436027516490E-013
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.0416327335057093E-015
 cutting pot. ispin           1 iatom           7 ilm          19 rms   5.7439460323662121E-014
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.9116867131783535E-014
 cutting pot. ispin           1 iatom           7 ilm          24 rms   5.0373917931390576E-014
 cutting pot. ispin           1 iatom           8 ilm           4 rms   2.5342845162973129E-012
 cutting pot. ispin           1 iatom           8 ilm           5 rms   4.5990769859283965E-013
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.9526468994952970E-013
 cutting pot. ispin           1 iatom           8 ilm          11 rms   3.0507245138931429E-014
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.8043371143155181E-013
 cutting pot. ispin           1 iatom           8 ilm          16 rms   2.3021829339471202E-013
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.2548967587053786E-015
 cutting pot. ispin           1 iatom           8 ilm          19 rms   4.8868265177219705E-014
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.2503402467596653E-014
 cutting pot. ispin           1 iatom           8 ilm          24 rms   5.9211598661975579E-014
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.0791501794151857E-011
 cutting pot. ispin           1 iatom           9 ilm           6 rms   4.3351045469459815E-012
 cutting pot. ispin           1 iatom           9 ilm           8 rms   4.3044667314003195E-012
 cutting pot. ispin           1 iatom           9 ilm           9 rms   6.9255355902237645E-013
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.4581792909146732E-013
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.3867991174526379E-012
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.2281939032752726E-014
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.4840164800816877E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   4.3048390795552125E-013
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.6263282509419681E-013
 cutting pot. ispin           1 iatom           9 ilm          22 rms   1.6148972316234816E-013
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.8011805766614198E-013
 cutting pot. ispin           1 iatom           9 ilm          24 rms   4.2767900657653690E-013
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.1505064682501261E-012
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.7692050724661050E-013
 cutting pot. ispin           1 iatom          10 ilm           6 rms   2.8064248059043718E-013
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.0753450354101467E-013
 cutting pot. ispin           1 iatom          10 ilm          11 rms   1.4287551128177213E-014
 cutting pot. ispin           1 iatom          10 ilm          12 rms   8.3975111169338828E-014
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.1019110839566108E-015
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.7745049930857405E-014
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.8934839587023605E-014
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.0393720942432886E-014
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.7061593872206996E-012
 cutting pot. ispin           1 iatom          11 ilm           5 rms   5.2255136129397795E-013
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.8435724117791417E-013
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.6942577982091595E-014
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.9053466055507403E-013
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.4500029356242088E-013
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.5175886203775257E-015
 cutting pot. ispin           1 iatom          11 ilm          19 rms   5.5612198994307912E-014
 cutting pot. ispin           1 iatom          11 ilm          22 rms   2.2132343391539922E-014
 cutting pot. ispin           1 iatom          11 ilm          24 rms   5.8121408964413779E-014
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.3810900721863679E-012
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.9922926400515560E-013
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.6915373202435682E-013
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.2754588993800320E-013
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.0539430297813093E-014
 cutting pot. ispin           1 iatom          12 ilm          12 rms   9.9862702835165282E-014
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.1672308831821092E-015
 cutting pot. ispin           1 iatom          12 ilm          18 rms   2.6863718676868205E-014
 cutting pot. ispin           1 iatom          12 ilm          19 rms   3.2064501457339474E-014
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.0015443750325513E-014
 cutting pot. ispin           1 iatom          13 ilm           3 rms   2.1035317590831476E-011
 cutting pot. ispin           1 iatom          13 ilm           6 rms   4.3302922780311971E-012
 cutting pot. ispin           1 iatom          13 ilm           8 rms   4.4132444210259792E-012
 cutting pot. ispin           1 iatom          13 ilm           9 rms   2.6803409091152030E-013
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.4272380674461405E-013
 cutting pot. ispin           1 iatom          13 ilm          13 rms   2.4157587958016891E-012
 cutting pot. ispin           1 iatom          13 ilm          15 rms   3.5503881411726337E-014
 cutting pot. ispin           1 iatom          13 ilm          17 rms   9.1427822065628165E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   4.3020700336509768E-013
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.6248330364200108E-013
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.6577110753201624E-013
 cutting pot. ispin           1 iatom          13 ilm          23 rms   7.0998754024201770E-014
 cutting pot. ispin           1 iatom          13 ilm          24 rms   4.3852022110004451E-013
10.11.2023 12:19:55:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:55:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:55:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:55:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.33857736 p =  -428.61236320

       valence  contribution :  s =    -0.29101180 p =    -0.20834727
                                d =    -1.84853718
                                ns      0.00087662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.29796019
                                   band energy per atom :   -2.3470196340

     coulomb  contribution :   0   1423.36882055  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000872
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36881183

     ex.-cor. contribution :   0   -130.08381065  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00146191
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08234874

     eff. pot. contribution     :  -2704.45181362
     total double counting contribution                 :  -1411.16535053

   Total contribution of atom  1 = -3309.46331072
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700811 p =  -428.54665180

       valence  contribution :  s =    -0.27767953 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367458
                                   band energy per atom :   -2.2600146733

     coulomb  contribution :   0   1422.65557458  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546564

     ex.-cor. contribution :   0   -130.04651111  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495747

     eff. pot. contribution     :  -2703.91130599
     total double counting contribution                 :  -1411.30079781

   Total contribution of atom  2 = -3309.41447239
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700811 p =  -428.54665179

       valence  contribution :  s =    -0.27767953 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367457
                                   band energy per atom :   -2.2600146693

     coulomb  contribution :   0   1422.65557442  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546548

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130585
     total double counting contribution                 :  -1411.30079783

   Total contribution of atom  3 = -3309.41447240
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700811 p =  -428.54665179

       valence  contribution :  s =    -0.27767953 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367457
                                   band energy per atom :   -2.2600146693

     coulomb  contribution :   0   1422.65557442  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546548

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130585
     total double counting contribution                 :  -1411.30079783

   Total contribution of atom  4 = -3309.41447240
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700811 p =  -428.54665179

       valence  contribution :  s =    -0.27767953 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367457
                                   band energy per atom :   -2.2600146698

     coulomb  contribution :   0   1422.65557443  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546549

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130586
     total double counting contribution                 :  -1411.30079783

   Total contribution of atom  5 = -3309.41447240
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700811 p =  -428.54665180

       valence  contribution :  s =    -0.27767953 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367458
                                   band energy per atom :   -2.2600146733

     coulomb  contribution :   0   1422.65557458  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546564

     ex.-cor. contribution :   0   -130.04651111  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495747

     eff. pot. contribution     :  -2703.91130599
     total double counting contribution                 :  -1411.30079781

   Total contribution of atom  6 = -3309.41447239
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700811 p =  -428.54665179

       valence  contribution :  s =    -0.27767953 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367457
                                   band energy per atom :   -2.2600146698

     coulomb  contribution :   0   1422.65557443  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546549

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130586
     total double counting contribution                 :  -1411.30079783

   Total contribution of atom  7 = -3309.41447240
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700811 p =  -428.54665179

       valence  contribution :  s =    -0.27767953 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367457
                                   band energy per atom :   -2.2600146694

     coulomb  contribution :   0   1422.65557442  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546548

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130585
     total double counting contribution                 :  -1411.30079783

   Total contribution of atom  8 = -3309.41447240
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700811 p =  -428.54665180

       valence  contribution :  s =    -0.27767953 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367458
                                   band energy per atom :   -2.2600146734

     coulomb  contribution :   0   1422.65557458  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546564

     ex.-cor. contribution :   0   -130.04651111  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495747

     eff. pot. contribution     :  -2703.91130599
     total double counting contribution                 :  -1411.30079781

   Total contribution of atom  9 = -3309.41447239
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700811 p =  -428.54665179

       valence  contribution :  s =    -0.27767953 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367457
                                   band energy per atom :   -2.2600146694

     coulomb  contribution :   0   1422.65557442  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546548

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130585
     total double counting contribution                 :  -1411.30079783

   Total contribution of atom 10 = -3309.41447240
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700811 p =  -428.54665179

       valence  contribution :  s =    -0.27767953 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367457
                                   band energy per atom :   -2.2600146698

     coulomb  contribution :   0   1422.65557443  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546550

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130586
     total double counting contribution                 :  -1411.30079783

   Total contribution of atom 11 = -3309.41447240
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700811 p =  -428.54665179

       valence  contribution :  s =    -0.27767953 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367457
                                   band energy per atom :   -2.2600146699

     coulomb  contribution :   0   1422.65557443  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546550

     ex.-cor. contribution :   0   -130.04651110  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495746

     eff. pot. contribution     :  -2703.91130586
     total double counting contribution                 :  -1411.30079783

   Total contribution of atom 12 = -3309.41447240
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.30700811 p =  -428.54665180

       valence  contribution :  s =    -0.27767953 p =    -0.19175596
                                d =    -1.79166838
                                ns      0.00108920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.11367458
                                   band energy per atom :   -2.2600146734

     coulomb  contribution :   0   1422.65557458  1     -0.00010441
                               2      0.00000242  3     -0.00000144
                               4     -0.00000550
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.65546564

     ex.-cor. contribution :   0   -130.04651111  1     -0.00007419
                               2     -0.00000568  3     -0.00000136
                               4      0.00163487
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04495747

     eff. pot. contribution     :  -2703.91130599
     total double counting contribution                 :  -1411.30079781

   Total contribution of atom 13 = -3309.41447239
                                   sum of band energies :  -29.4671956841
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43697948
                                eV  :  -585354.67305544
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:19:55:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:19:55:  received stop signal: exiting scf cycle
10.11.2023 12:19:55:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:55:  >>>>>>>>>>>>>>>>>>>>> end program >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:19:55:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
