# serial: JuKKR_v3.1-2171-g4e8e776c_gnu_20231110122104
10.11.2023 12:21:04:  >>>>>>>>>>>>>>>>>>>>> read_config >>>>>>>>>>>>>>>>>>>>>
 Use default POT_NS_CUTOFF=    1.0000000000000000E-003
 ########################################
 #######  Config Parameter   ############
 ########################################
 ICST     =            2
 INS      =            1
 KVREL    =            1
 NSRA     =            2
 NSPIN    =            1
 IMIX      =            0
MIXFAC   =             0.030
FCM      =             2.000
QBOUND   =              0.100E-01
 SCFSTEPS =             1
 ########################################
  TESTFLAG=         
 ########################################

 ########################################
  RUNFLAGS         
 ########################################
ldos                 
 ########################################
10.11.2023 12:21:04:  <<<<<<<<<<<<<<<<<<< end read_config <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:04:  >>>>>>>>>>>>>>>>>>>>> set_gaunt_harmonics >>>>>>>>>>>>>>>>>>>>>
 ------------------------------------------------------
 ------- MODULE: GAUNTHAROMICS           --------------
 ------------------------------------------------------
  min. LMAX VALUE =            2
  max. LMAX VALUE =            4
  creating GAUNTCOEFF in this range
10.11.2023 12:21:04:  <<<<<<<<<<<<<<<<<<< end set_gaunt_harmonics <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:04:  >>>>>>>>>>>>>>>>>>>>> PRECONDITIONING_start >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:21:04:  >>>>>>>>>>>> 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 12:21:04:  <<<<<<<<<<<< preconditioning end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:04:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
 [preconditioning_readtmatinfo] Information from the T-matrix file
 [preconditioning_readtmatinfo] NTOTATOMIMP          13
 [preconditioning_readtmatinfo] NSPIN           1
 [preconditioning_readtmatinfo] IELAST          96
 [preconditioning_readtmatinfo] lmsizehost           9
 [preconditioning_readtmatinfo] KGREFSOC           0
10.11.2023 12:21:04:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:04:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:21:04:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:04:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readenergy >>>>>>>>>>>>>>>>>>>>>
 [read_energy] number of energy points           96
 [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        -0.31649338871300         0.00397955531695         -0.00738800372152        -0.00000000000000
         2        -0.30488833960489         0.00397955531695         -0.00738800372152        -0.00000000000000
         3        -0.29328329049679         0.00397955531695         -0.00738800372152        -0.00000000000000
         4        -0.28167824138868         0.00397955531695         -0.00738800372152        -0.00000000000000
         5        -0.27007319228058         0.00397955531695         -0.00738800372152        -0.00000000000000
         6        -0.25846814317247         0.00397955531695         -0.00738800372152        -0.00000000000000
         7        -0.24686309406437         0.00397955531695         -0.00738800372152        -0.00000000000000
         8        -0.23525804495626         0.00397955531695         -0.00738800372152        -0.00000000000000
         9        -0.22365299584816         0.00397955531695         -0.00738800372152        -0.00000000000000
        10        -0.21204794674005         0.00397955531695         -0.00738800372152        -0.00000000000000
        11        -0.20044289763195         0.00397955531695         -0.00738800372152        -0.00000000000000
        12        -0.18883784852384         0.00397955531695         -0.00738800372152        -0.00000000000000
        13        -0.17723279941574         0.00397955531695         -0.00738800372152        -0.00000000000000
        14        -0.16562775030763         0.00397955531695         -0.00738800372152        -0.00000000000000
        15        -0.15402270119953         0.00397955531695         -0.00738800372152        -0.00000000000000
        16        -0.14241765209142         0.00397955531695         -0.00738800372152        -0.00000000000000
        17        -0.13081260298332         0.00397955531695         -0.00738800372152        -0.00000000000000
        18        -0.11920755387521         0.00397955531695         -0.00738800372152        -0.00000000000000
        19        -0.10760250476711         0.00397955531695         -0.00738800372152        -0.00000000000000
        20        -0.09599745565900         0.00397955531695         -0.00738800372152        -0.00000000000000
        21        -0.08439240655089         0.00397955531695         -0.00738800372152        -0.00000000000000
        22        -0.07278735744279         0.00397955531695         -0.00738800372152        -0.00000000000000
        23        -0.06118230833468         0.00397955531695         -0.00738800372152        -0.00000000000000
        24        -0.04957725922658         0.00397955531695         -0.00738800372152        -0.00000000000000
        25        -0.03797221011847         0.00397955531695         -0.00738800372152        -0.00000000000000
        26        -0.02636716101037         0.00397955531695         -0.00738800372152        -0.00000000000000
        27        -0.01476211190226         0.00397955531695         -0.00738800372152        -0.00000000000000
        28        -0.00315706279416         0.00397955531695         -0.00738800372152        -0.00000000000000
        29         0.00844798631395         0.00397955531695         -0.00738800372152        -0.00000000000000
        30         0.02005303542205         0.00397955531695         -0.00738800372152        -0.00000000000000
        31         0.03165808453016         0.00397955531695         -0.00738800372152        -0.00000000000000
        32         0.04326313363826         0.00397955531695         -0.00738800372152        -0.00000000000000
        33         0.05486818274637         0.00397955531695         -0.00738800372152        -0.00000000000000
        34         0.06647323185447         0.00397955531695         -0.00738800372152        -0.00000000000000
        35         0.07807828096258         0.00397955531695         -0.00738800372152        -0.00000000000000
        36         0.08968333007068         0.00397955531695         -0.00738800372152        -0.00000000000000
        37         0.10128837917879         0.00397955531695         -0.00738800372152        -0.00000000000000
        38         0.11289342828689         0.00397955531695         -0.00738800372152        -0.00000000000000
        39         0.12449847739500         0.00397955531695         -0.00738800372152        -0.00000000000000
        40         0.13610352650311         0.00397955531695         -0.00738800372152        -0.00000000000000
        41         0.14770857561121         0.00397955531695         -0.00738800372152        -0.00000000000000
        42         0.15931362471932         0.00397955531695         -0.00738800372152        -0.00000000000000
        43         0.17091867382742         0.00397955531695         -0.00738800372152        -0.00000000000000
        44         0.18252372293553         0.00397955531695         -0.00738800372152        -0.00000000000000
        45         0.19412877204363         0.00397955531695         -0.00738800372152        -0.00000000000000
        46         0.20573382115174         0.00397955531695         -0.00738800372152        -0.00000000000000
        47         0.21733887025984         0.00397955531695         -0.00738800372152        -0.00000000000000
        48         0.22894391936795         0.00397955531695         -0.00738800372152        -0.00000000000000
        49         0.24054896847605         0.00397955531695         -0.00738800372152        -0.00000000000000
        50         0.25215401758416         0.00397955531695         -0.00738800372152        -0.00000000000000
        51         0.26375906669226         0.00397955531695         -0.00738800372152        -0.00000000000000
        52         0.27536411580037         0.00397955531695         -0.00738800372152        -0.00000000000000
        53         0.28696916490847         0.00397955531695         -0.00738800372152        -0.00000000000000
        54         0.29857421401658         0.00397955531695         -0.00738800372152        -0.00000000000000
        55         0.31017926312468         0.00397955531695         -0.00738800372152        -0.00000000000000
        56         0.32178431223279         0.00397955531695         -0.00738800372152        -0.00000000000000
        57         0.33338936134089         0.00397955531695         -0.00738800372152        -0.00000000000000
        58         0.34499441044900         0.00397955531695         -0.00738800372152        -0.00000000000000
        59         0.35659945955711         0.00397955531695         -0.00738800372152        -0.00000000000000
        60         0.36820450866521         0.00397955531695         -0.00738800372152        -0.00000000000000
        61         0.37980955777332         0.00397955531695         -0.00738800372152        -0.00000000000000
        62         0.39141460688142         0.00397955531695         -0.00738800372152        -0.00000000000000
        63         0.40301965598953         0.00397955531695         -0.00738800372152        -0.00000000000000
        64         0.41462470509763         0.00397955531695         -0.00738800372152        -0.00000000000000
        65         0.42622975420574         0.00397955531695         -0.00738800372152        -0.00000000000000
        66         0.43783480331384         0.00397955531695         -0.00738800372152        -0.00000000000000
        67         0.44943985242195         0.00397955531695         -0.00738800372152        -0.00000000000000
        68         0.46104490153005         0.00397955531695         -0.00738800372152        -0.00000000000000
        69         0.47264995063816         0.00397955531695         -0.00738800372152        -0.00000000000000
        70         0.48425499974626         0.00397955531695         -0.00738800372152        -0.00000000000000
        71         0.49586004885437         0.00397955531695         -0.00738800372152        -0.00000000000000
        72         0.50746509796247         0.00397955531695         -0.00738800372152        -0.00000000000000
        73         0.51907014707058         0.00397955531695         -0.00738800372152        -0.00000000000000
        74         0.53067519617868         0.00397955531695         -0.00738800372152        -0.00000000000000
        75         0.54228024528679         0.00397955531695         -0.00738800372152        -0.00000000000000
        76         0.55388529439489         0.00397955531695         -0.00738800372152        -0.00000000000000
        77         0.56549034350300         0.00397955531695         -0.00738800372152        -0.00000000000000
        78         0.57709539261111         0.00397955531695         -0.00738800372152        -0.00000000000000
        79         0.58870044171921         0.00397955531695         -0.00738800372152        -0.00000000000000
        80         0.60030549082732         0.00397955531695         -0.00738800372152        -0.00000000000000
        81         0.61191053993542         0.00397955531695         -0.00738800372152        -0.00000000000000
        82         0.62351558904353         0.00397955531695         -0.00738800372152        -0.00000000000000
        83         0.63512063815163         0.00397955531695         -0.00738800372152        -0.00000000000000
        84         0.64672568725974         0.00397955531695         -0.00738800372152        -0.00000000000000
        85         0.65833073636784         0.00397955531695         -0.00738800372152        -0.00000000000000
        86         0.66993578547595         0.00397955531695         -0.00738800372152        -0.00000000000000
        87         0.68154083458405         0.00397955531695         -0.00738800372152        -0.00000000000000
        88         0.69314588369216         0.00397955531695         -0.00738800372152        -0.00000000000000
        89         0.70475093280026         0.00397955531695         -0.00738800372152        -0.00000000000000
        90         0.71635598190837         0.00397955531695         -0.00738800372152        -0.00000000000000
        91         0.72796103101647         0.00397955531695         -0.00738800372152        -0.00000000000000
        92         0.73956608012458         0.00397955531695         -0.00738800372152        -0.00000000000000
        93         0.75117112923268         0.00397955531695         -0.00738800372152        -0.00000000000000
        94         0.76277617834079         0.00397955531695         -0.00738800372152        -0.00000000000000
        95         0.77438122744889         0.00397955531695         -0.00738800372152        -0.00000000000000
        96         0.78598627655700         0.00397955531695         -0.00738800372152        -0.00000000000000
10.11.2023 12:21:04:  <<<<<<<<<<<<<<<<<< < end preconditioning_readenergy <<<<<<<<<<<<<<<<<<<
 Number of lm-components for the ghost matrix:         117
10.11.2023 12:21:04:  **********************************************************
10.11.2023 12:21:04:  preconditioning dyson steps
10.11.2023 12:21:04:  **********************************************************
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          96
 Distribution to threads:
 Thread   0 IE=   1..  96 Total:   96
 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...
 proc =            0  IE =           44  ispin=            1
 proc =            0  IE =           44 ispin=            1 done...
 proc =            0  IE =           45  ispin=            1
 proc =            0  IE =           45 ispin=            1 done...
 proc =            0  IE =           46  ispin=            1
 proc =            0  IE =           46 ispin=            1 done...
 proc =            0  IE =           47  ispin=            1
 proc =            0  IE =           47 ispin=            1 done...
 proc =            0  IE =           48  ispin=            1
 proc =            0  IE =           48 ispin=            1 done...
 proc =            0  IE =           49  ispin=            1
 proc =            0  IE =           49 ispin=            1 done...
 proc =            0  IE =           50  ispin=            1
 proc =            0  IE =           50 ispin=            1 done...
 proc =            0  IE =           51  ispin=            1
 proc =            0  IE =           51 ispin=            1 done...
 proc =            0  IE =           52  ispin=            1
 proc =            0  IE =           52 ispin=            1 done...
 proc =            0  IE =           53  ispin=            1
 proc =            0  IE =           53 ispin=            1 done...
 proc =            0  IE =           54  ispin=            1
 proc =            0  IE =           54 ispin=            1 done...
 proc =            0  IE =           55  ispin=            1
 proc =            0  IE =           55 ispin=            1 done...
 proc =            0  IE =           56  ispin=            1
 proc =            0  IE =           56 ispin=            1 done...
 proc =            0  IE =           57  ispin=            1
 proc =            0  IE =           57 ispin=            1 done...
 proc =            0  IE =           58  ispin=            1
 proc =            0  IE =           58 ispin=            1 done...
 proc =            0  IE =           59  ispin=            1
 proc =            0  IE =           59 ispin=            1 done...
 proc =            0  IE =           60  ispin=            1
 proc =            0  IE =           60 ispin=            1 done...
 proc =            0  IE =           61  ispin=            1
 proc =            0  IE =           61 ispin=            1 done...
 proc =            0  IE =           62  ispin=            1
 proc =            0  IE =           62 ispin=            1 done...
 proc =            0  IE =           63  ispin=            1
 proc =            0  IE =           63 ispin=            1 done...
 proc =            0  IE =           64  ispin=            1
 proc =            0  IE =           64 ispin=            1 done...
 proc =            0  IE =           65  ispin=            1
 proc =            0  IE =           65 ispin=            1 done...
 proc =            0  IE =           66  ispin=            1
 proc =            0  IE =           66 ispin=            1 done...
 proc =            0  IE =           67  ispin=            1
 proc =            0  IE =           67 ispin=            1 done...
 proc =            0  IE =           68  ispin=            1
 proc =            0  IE =           68 ispin=            1 done...
 proc =            0  IE =           69  ispin=            1
 proc =            0  IE =           69 ispin=            1 done...
 proc =            0  IE =           70  ispin=            1
 proc =            0  IE =           70 ispin=            1 done...
 proc =            0  IE =           71  ispin=            1
 proc =            0  IE =           71 ispin=            1 done...
 proc =            0  IE =           72  ispin=            1
 proc =            0  IE =           72 ispin=            1 done...
 proc =            0  IE =           73  ispin=            1
 proc =            0  IE =           73 ispin=            1 done...
 proc =            0  IE =           74  ispin=            1
 proc =            0  IE =           74 ispin=            1 done...
 proc =            0  IE =           75  ispin=            1
 proc =            0  IE =           75 ispin=            1 done...
 proc =            0  IE =           76  ispin=            1
 proc =            0  IE =           76 ispin=            1 done...
 proc =            0  IE =           77  ispin=            1
 proc =            0  IE =           77 ispin=            1 done...
 proc =            0  IE =           78  ispin=            1
 proc =            0  IE =           78 ispin=            1 done...
 proc =            0  IE =           79  ispin=            1
 proc =            0  IE =           79 ispin=            1 done...
 proc =            0  IE =           80  ispin=            1
 proc =            0  IE =           80 ispin=            1 done...
 proc =            0  IE =           81  ispin=            1
 proc =            0  IE =           81 ispin=            1 done...
 proc =            0  IE =           82  ispin=            1
 proc =            0  IE =           82 ispin=            1 done...
 proc =            0  IE =           83  ispin=            1
 proc =            0  IE =           83 ispin=            1 done...
 proc =            0  IE =           84  ispin=            1
 proc =            0  IE =           84 ispin=            1 done...
 proc =            0  IE =           85  ispin=            1
 proc =            0  IE =           85 ispin=            1 done...
 proc =            0  IE =           86  ispin=            1
 proc =            0  IE =           86 ispin=            1 done...
 proc =            0  IE =           87  ispin=            1
 proc =            0  IE =           87 ispin=            1 done...
 proc =            0  IE =           88  ispin=            1
 proc =            0  IE =           88 ispin=            1 done...
 proc =            0  IE =           89  ispin=            1
 proc =            0  IE =           89 ispin=            1 done...
 proc =            0  IE =           90  ispin=            1
 proc =            0  IE =           90 ispin=            1 done...
 proc =            0  IE =           91  ispin=            1
 proc =            0  IE =           91 ispin=            1 done...
 proc =            0  IE =           92  ispin=            1
 proc =            0  IE =           92 ispin=            1 done...
 proc =            0  IE =           93  ispin=            1
 proc =            0  IE =           93 ispin=            1 done...
 proc =            0  IE =           94  ispin=            1
 proc =            0  IE =           94 ispin=            1 done...
 proc =            0  IE =           95  ispin=            1
 proc =            0  IE =           95 ispin=            1 done...
 proc =            0  IE =           96  ispin=            1
 proc =            0  IE =           96 ispin=            1 done...
10.11.2023 12:21:05:  **********************************************************
10.11.2023 12:21:05:   starting intercell preparation..
10.11.2023 12:21:05:  **********************************************************
10.11.2023 12:21:05:  call preconditioning_readcmoms
10.11.2023 12:21:05:  call preconditioning_readintercell
 WARNING : VMTZERO(2) is zero, I will set VMTZERO(2)=VMTZERO(1)
10.11.2023 12:21:05:  substracting bulk cmoms
Gaunt coefs for VINTERS :   965
10.11.2023 12:21:05:  substracting bulk cmoms done
10.11.2023 12:21:05:  **********************************************************
10.11.2023 12:21:05:  done preconditioning
10.11.2023 12:21:05:  **********************************************************
10.11.2023 12:21:05:  <<<<<<<<<<<<<<<<<<< end PRECONDITIONING_start <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:05:  >>>>>>>>>>>>>>>>>>>>> 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 12:21:05:  <<<<<<<<<<<<<<<<<<< end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:05:  >>>>>>>>>>>>>>>>>>>>> set_array_params >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:21:05:  <<<<<<<<<<<<<<<<<<< end set_array_params <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:05:  >>>>>>>>>>>>>>>>>>>>> read_potential >>>>>>>>>>>>>>>>>>>>>
 -------------------------------------------
 -----  POTENTIAL SUBROUTINE            ----
 -------------------------------------------
 natom is           13
 ins is            1
 -------------------------------------------
 
 -------------------------------------------
 -----  pre read shape functions        ----
 -------------------------------------------
NPAND= 5 NRSHAPED=135 NLMSHAPED=8
 
 -------------------------------------------
 -----      shape functions             ----
 -------------------------------------------
          IATOM      NPAN  NRSHAPE    NMESHPAN(1..NPAN) 
       1       5     135      -1      10      47      24      54
       2       5     135      -1      10      47      24      54
       3       5     135      -1      10      47      24      54
       4       5     135      -1      10      47      24      54
       5       5     135      -1      10      47      24      54
       6       5     135      -1      10      47      24      54
       7       5     135      -1      10      47      24      54
       8       5     135      -1      10      47      24      54
       9       5     135      -1      10      47      24      54
      10       5     135      -1      10      47      24      54
      11       5     135      -1      10      47      24      54
      12       5     135      -1      10      47      24      54
      13       5     135      -1      10      47      24      54
 
 -------------------------------------------
 -----      pre read potential          ----
 -------------------------------------------
INS(guess)=1 NCORESTATED=5 NPOT=13 NRMAXD=484
 -------------------------------------------
 According potential file nspin=1 is used
 -------------------------------------------
 -------------------------------------------
 -----  NRCUT                            ----
 -------------------------------------------
 IATOM     NRCUT
    1    0  349  359  406  430  484
    2    0  349  359  406  430  484
    3    0  349  359  406  430  484
    4    0  349  359  406  430  484
    5    0  349  359  406  430  484
    6    0  349  359  406  430  484
    7    0  349  359  406  430  484
    8    0  349  359  406  430  484
    9    0  349  359  406  430  484
   10    0  349  359  406  430  484
   11    0  349  359  406  430  484
   12    0  349  359  406  430  484
   13    0  349  359  406  430  484
 -------------------------------------------
 -----  Atom stuff                      ----
 -------------------------------------------
 IATOM   RCORE   NRCORE   RMT   RMAX   NRMAX   RMIN_NS   NRMIN_NS
    1   2.388   349   2.388   3.411  484   0.482  285
    2   2.388   349   2.388   3.411  484   0.482  285
    3   2.388   349   2.388   3.411  484   0.482  285
    4   2.388   349   2.388   3.411  484   0.482  285
    5   2.388   349   2.388   3.411  484   0.482  285
    6   2.388   349   2.388   3.411  484   0.482  285
    7   2.388   349   2.388   3.411  484   0.482  285
    8   2.388   349   2.388   3.411  484   0.482  285
    9   2.388   349   2.388   3.411  484   0.482  285
   10   2.388   349   2.388   3.411  484   0.482  285
   11   2.388   349   2.388   3.411  484   0.482  285
   12   2.388   349   2.388   3.411  484   0.482  285
   13   2.388   349   2.388   3.411  484   0.482  285
 
 -------------------------------------------
 -----  Parameters for the radial mesh  ----
 -------------------------------------------
                A                       B           
           1   2.5000000000000001E-002   3.9783833697783617E-004
           2   2.5000000000000001E-002   3.9783833697783617E-004
           3   2.5000000000000001E-002   3.9783833697783617E-004
           4   2.5000000000000001E-002   3.9783833697783617E-004
           5   2.5000000000000001E-002   3.9783833697783617E-004
           6   2.5000000000000001E-002   3.9783833697783617E-004
           7   2.5000000000000001E-002   3.9783833697783617E-004
           8   2.5000000000000001E-002   3.9783833697783617E-004
           9   2.5000000000000001E-002   3.9783833697783617E-004
          10   2.5000000000000001E-002   3.9783833697783617E-004
          11   2.5000000000000001E-002   3.9783833697783617E-004
          12   2.5000000000000001E-002   3.9783833697783617E-004
          13   2.5000000000000001E-002   3.9783833697783617E-004
10.11.2023 12:21:05:  <<<<<<<<<<<<<<<<<<< end read_potential <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:05:  >>>>>>>>>>>>>>>>>>>>> gen_gauntshape >>>>>>>>>>>>>>>>>>>>>
 >>> SHAPE : IMAXSH(   165),NGSHD : 52316
10.11.2023 12:21:05:  <<<<<<<<<<<<<<<<<<< end gen_gauntshape <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:05:  ***********************************************************
10.11.2023 12:21:05:  **************  starting selfconsistency ******************
10.11.2023 12:21:05:  ***********************************************************
  Iteration Number            1
10.11.2023 12:21:05:  >>>>>>>>>>>>>>>>>>>>>  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 :          96
 Distribution to threads:
 Thread   0 IE=   1..  96 Total:   96
 #########################################
           Panel division
 #########################################
         panel # |  start n  |     end r   |     panel width 
           0           0   1.0071325449832264E-005
           1          17   1.0071327268803348E-005   1.8189710839172733E-012
           2          34   1.0071330906745516E-005   3.6379421678345465E-012
           3          51   1.0071338182629851E-005   7.2758843356690930E-012
           4          68   1.0071352734398523E-005   1.4551768671338186E-011
           5          85   1.0071381837935865E-005   2.9103537342676372E-011
           6         102   1.0071440045010551E-005   5.8207074685352744E-011
           7         119   1.0071556459159921E-005   1.1641414937070549E-010
           8         136   1.0071789287458663E-005   2.3282829874141098E-010
           9         153   1.0072254944056144E-005   4.6565659748112789E-010
          10         170   1.0073186257251110E-005   9.3131319496564391E-010
          11         187   1.0075048883641038E-005   1.8626263899278997E-009
          12         204   1.0078774136420895E-005   3.7252527798574934E-009
          13         221   1.0086224641980610E-005   7.4505055597149869E-009
          14         238   1.0101125653100042E-005   1.4901011119431668E-008
          15         255   1.0130927675338903E-005   2.9802022238861642E-008
          16         272   1.0190531719816627E-005   5.9604044477723283E-008
          17         289   1.0309739808772073E-005   1.1920808895544657E-007
          18         306   1.0548155986682966E-005   2.3841617791089313E-007
          19         323   1.1024988342504751E-005   4.7683235582178457E-007
          20         340   1.1978653054148322E-005   9.5366471164357084E-007
          21         357   1.3885982477435465E-005   1.9073294232871434E-006
          22         374   1.7700641324009750E-005   3.8146588465742850E-006
          23         391   2.5329959017158317E-005   7.6293176931485667E-006
          24         408   4.0588594403455457E-005   1.5258635386297140E-005
          25         425   7.1105865176049731E-005   3.0517270772594274E-005
          26         442   1.3214040672123828E-004   6.1034541545188547E-005
          27         459   2.5420948981161534E-004   1.2206908309037707E-004
          28         476   4.9834765599236959E-004   2.4413816618075424E-004
          29         493   9.8662398835387796E-004   4.8827633236150838E-004
          30         510   1.9631766530768947E-003   9.7655266472301675E-004
          31         527   3.9162819825229282E-003   1.9531053294460335E-003
          32         544   7.8224926414149944E-003   3.9062106588920661E-003
          33         561   1.5634913959199130E-002   7.8124213177841358E-003
          34         578   3.1259756594767395E-002   1.5624842635568265E-002
          35         595   6.2509441865903931E-002   3.1249685271136536E-002
          36         612  0.12500881240817702        6.2499370542273086E-002
          37         629  0.25000755349272313       0.12499874108454612     
          38         646  0.48176912705104236       0.23176157355831922     
          39         663  0.50000503566181542        1.8235908610773066E-002
          40         680   1.0000000000000000       0.49999496433818458     
          41         697   1.0346947693800521        3.4694769380052115E-002
          42         714   1.0693895387601042        3.4694769380052115E-002
          43         731   1.1040843081401563        3.4694769380052115E-002
          44         748   1.1387790775202085        3.4694769380052115E-002
          45         765   1.1734738469002606        3.4694769380052115E-002
          46         782   1.2081686162803127        3.4694769380052115E-002
          47         799   1.2428633856603648        3.4694769380052115E-002
          48         816   1.2775581550404169        3.4694769380052115E-002
          49         833   1.3122529244204693        3.4694769380052337E-002
          50         850   1.3469476938005214        3.4694769380052115E-002
          51         867   1.3816424631805735        3.4694769380052115E-002
          52         884   1.4163372325606256        3.4694769380052115E-002
          53         901   1.4510320019406777        3.4694769380052115E-002
          54         918   1.4857267713207298        3.4694769380052115E-002
          55         935   1.5204215407007819        3.4694769380052115E-002
          56         952   1.5551163100808341        3.4694769380052115E-002
          57         969   1.5898110794608862        3.4694769380052115E-002
          58         986   1.6245058488409383        3.4694769380052115E-002
          59        1003   1.6592006182209904        3.4694769380052115E-002
          60        1020   1.6938953876010425        3.4694769380052115E-002
          61        1037   1.7285901569810946        3.4694769380052115E-002
          62        1054   1.7632849263611468        3.4694769380052115E-002
          63        1071   1.7979796957411989        3.4694769380052115E-002
          64        1088   1.8326744651212512        3.4694769380052337E-002
          65        1105   1.8673692345013033        3.4694769380052115E-002
          66        1122   1.9020640038813554        3.4694769380052115E-002
          67        1139   1.9367587732614076        3.4694769380052115E-002
          68        1156   1.9714535426414597        3.4694769380052115E-002
          69        1173   2.0061483120215118        3.4694769380052115E-002
          70        1190   2.0408430814015639        3.4694769380052115E-002
          71        1207   2.0755378507816160        3.4694769380052115E-002
          72        1224   2.1102326201616681        3.4694769380052115E-002
          73        1241   2.1449273895417202        3.4694769380052115E-002
          74        1258   2.1796221589217724        3.4694769380052115E-002
          75        1275   2.2143169283018245        3.4694769380052115E-002
          76        1292   2.2490116976818766        3.4694769380052115E-002
          77        1309   2.2837064670619287        3.4694769380052115E-002
          78        1326   2.3184012364419808        3.4694769380052115E-002
          79        1343   2.3530960058220329        3.4694769380052115E-002
          80        1360   2.3877907752020850        3.4694769380052115E-002
          81        1377   2.4119098739415001        2.4119098739415090E-002
          82        1394   2.7850336299642882       0.37312375602278802     
          83        1411   2.9539742483695774       0.16894061840528929     
          84        1428   3.4109556549518341       0.45698140658225661     
 #########################################
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1004.9804102228845     
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0814855610993966E-002
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0814855610993966E-002
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0814855610993966E-002
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0814855610993966E-002
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0814855610993966E-002
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0814855610993966E-002
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0814855610993966E-002
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0814855610993966E-002
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0814855610993966E-002
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0814855610993966E-002
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0814855610993966E-002
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0814855610993966E-002
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 call CALCTMAT
 call gdyson
 Read Gmat bulk header
 NSPINBULK ==           1
 kgrefsoc ==           0
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1032.2148913508411     
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38059173922814254     
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38059173922814254     
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38059173922814254     
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38059173922814254     
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38059173922814254     
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38059173922814254     
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38059173922814254     
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38059173922814254     
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38059173922814254     
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38059173922814254     
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38059173922814254     
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38059173922814254     
 Born           1   3.0766919429679806E-002
 Born           2   4.7955066089400050E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   6.9868356326717107     
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0738676108308598E-002
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0738676108308598E-002
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0738676108308598E-002
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0738676108308598E-002
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0738676108308598E-002
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0738676108308598E-002
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0738676108308598E-002
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0738676108308598E-002
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0738676108308598E-002
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0738676108308598E-002
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0738676108308598E-002
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0738676108308598E-002
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1029.0443312355326     
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38034901837677221     
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38034901837677221     
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38034901837677221     
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38034901837677221     
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38034901837677221     
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38034901837677221     
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38034901837677221     
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38034901837677221     
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38034901837677221     
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38034901837677221     
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38034901837677221     
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38034901837677221     
 Born           1   3.0690840140710218E-002
 Born           2   4.7853977159019272E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   6.8259590245484851     
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0667279420802353E-002
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0667279420802353E-002
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0667279420802353E-002
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0667279420802353E-002
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0667279420802353E-002
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0667279420802353E-002
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0667279420802353E-002
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0667279420802353E-002
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0667279420802353E-002
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0667279420802353E-002
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0667279420802353E-002
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0667279420802353E-002
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1026.1016721212015     
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38017400622172742     
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38017400622172742     
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38017400622172742     
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38017400622172742     
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38017400622172742     
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38017400622172742     
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38017400622172742     
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38017400622172742     
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38017400622172742     
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38017400622172742     
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38017400622172742     
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38017400622172742     
 Born           1   3.0619535678907822E-002
 Born           2   4.7760897160531809E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   6.6578342288774524     
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0600949839644846E-002
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0600949839644846E-002
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0600949839644846E-002
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0600949839644846E-002
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0600949839644846E-002
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0600949839644846E-002
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0600949839644846E-002
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0600949839644846E-002
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0600949839644846E-002
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0600949839644846E-002
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0600949839644846E-002
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0600949839644846E-002
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1023.3989015192957     
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38007267788105764     
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38007267788105764     
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38007267788105764     
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38007267788105764     
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38007267788105764     
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38007267788105764     
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38007267788105764     
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38007267788105764     
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38007267788105764     
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38007267788105764     
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38007267788105764     
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38007267788105764     
 Born           1   3.0553289853218580E-002
 Born           2   4.7676307651129875E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   6.4813875589141370     
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0539999895616090E-002
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0539999895616090E-002
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0539999895616090E-002
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0539999895616090E-002
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0539999895616090E-002
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0539999895616090E-002
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0539999895616090E-002
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0539999895616090E-002
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0539999895616090E-002
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0539999895616090E-002
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0539999895616090E-002
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0539999895616090E-002
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1020.9490705658953     
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38005181830532142     
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38005181830532142     
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38005181830532142     
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38005181830532142     
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38005181830532142     
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38005181830532142     
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38005181830532142     
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38005181830532142     
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38005181830532142     
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38005181830532142     
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38005181830532142     
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38005181830532142     
 Born           1   3.0492414664368989E-002
 Born           2   4.7600738048931999E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   6.2953493992554570     
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0484773905128909E-002
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0484773905128909E-002
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0484773905128909E-002
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0484773905128909E-002
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0484773905128909E-002
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0484773905128909E-002
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0484773905128909E-002
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0484773905128909E-002
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0484773905128909E-002
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0484773905128909E-002
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0484773905128909E-002
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0484773905128909E-002
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1018.7662840432982     
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38011916908876164     
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38011916908876164     
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38011916908876164     
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38011916908876164     
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38011916908876164     
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38011916908876164     
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38011916908876164     
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38011916908876164     
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38011916908876164     
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38011916908876164     
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38011916908876164     
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38011916908876164     
 Born           1   3.0437253844972648E-002
 Born           2   4.7534771475458707E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.0982083603491377     
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0435652064271651E-002
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0435652064271651E-002
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0435652064271651E-002
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0435652064271651E-002
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0435652064271651E-002
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0435652064271651E-002
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0435652064271651E-002
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0435652064271651E-002
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0435652064271651E-002
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0435652064271651E-002
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0435652064271651E-002
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0435652064271651E-002
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1016.8654023806025     
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38028360944562523     
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38028360944562523     
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38028360944562523     
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38028360944562523     
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38028360944562523     
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38028360944562523     
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38028360944562523     
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38028360944562523     
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38028360944562523     
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38028360944562523     
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38028360944562523     
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38028360944562523     
 Born           1   3.0388186946631313E-002
 Born           2   4.7479051637800370E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   5.8881521511822772     
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0393055193177806E-002
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0393055193177806E-002
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0393055193177806E-002
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0393055193177806E-002
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0393055193177806E-002
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0393055193177806E-002
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0393055193177806E-002
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0393055193177806E-002
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0393055193177806E-002
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0393055193177806E-002
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0393055193177806E-002
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0393055193177806E-002
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1015.2604060005937     
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38055538124480170     
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38055538124480170     
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38055538124480170     
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38055538124480170     
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38055538124480170     
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38055538124480170     
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38055538124480170     
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38055538124480170     
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38055538124480170     
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38055538124480170     
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38055538124480170     
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38055538124480170     
 Born           1   3.0345634076446228E-002
 Born           2   4.7434290956934164E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   5.6629905195777637     
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0357450254201522E-002
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0357450254201522E-002
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0357450254201522E-002
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0357450254201522E-002
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0357450254201522E-002
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0357450254201522E-002
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0357450254201522E-002
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0357450254201522E-002
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0357450254201522E-002
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0357450254201522E-002
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0357450254201522E-002
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0357450254201522E-002
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1013.9808587028662     
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38094637148328553     
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38094637148328553     
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38094637148328553     
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38094637148328553     
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38094637148328553     
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38094637148328553     
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38094637148328553     
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38094637148328553     
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38094637148328553     
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38094637148328553     
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38094637148328553     
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38094637148328553     
 Born           1   3.0310061405747112E-002
 Born           2   4.7401279696453819E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   5.4200536840105453     
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0329356795511721E-002
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0329356795511721E-002
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0329356795511721E-002
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0329356795511721E-002
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0329356795511721E-002
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0329356795511721E-002
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0329356795511721E-002
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0329356795511721E-002
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0329356795511721E-002
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0329356795511721E-002
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0329356795511721E-002
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0329356795511721E-002
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1013.0588686984953     
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38147047053894012     
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38147047053894012     
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38147047053894012     
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38147047053894012     
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38147047053894012     
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38147047053894012     
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38147047053894012     
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38147047053894012     
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38147047053894012     
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38147047053894012     
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38147047053894012     
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38147047053894012     
 Born           1   3.0281987602966874E-002
 Born           2   4.7380896834042018E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   5.1560568366364921     
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0309354506483761E-002
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0309354506483761E-002
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0309354506483761E-002
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0309354506483761E-002
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0309354506483761E-002
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0309354506483761E-002
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0309354506483761E-002
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0309354506483761E-002
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0309354506483761E-002
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0309354506483761E-002
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0309354506483761E-002
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0309354506483761E-002
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1012.5144593169177     
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38214403171243438     
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38214403171243438     
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38214403171243438     
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38214403171243438     
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38214403171243438     
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38214403171243438     
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38214403171243438     
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38214403171243438     
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38214403171243438     
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38214403171243438     
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38214403171243438     
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38214403171243438     
 Born           1   3.0261991376234140E-002
 Born           2   4.7374122836709795E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   4.8669170546332703     
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0298092115716945E-002
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0298092115716945E-002
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0298092115716945E-002
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0298092115716945E-002
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0298092115716945E-002
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0298092115716945E-002
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0298092115716945E-002
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0298092115716945E-002
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0298092115716945E-002
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0298092115716945E-002
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0298092115716945E-002
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0298092115716945E-002
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1012.3744997103568     
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38298646811607928     
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38298646811607928     
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38298646811607928     
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38298646811607928     
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38298646811607928     
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38298646811607928     
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38298646811607928     
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38298646811607928     
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38298646811607928     
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38298646811607928     
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38298646811607928     
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38298646811607928     
 Born           1   3.0250720356595120E-002
 Born           2   4.7382054417139761E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   4.5475026013173094     
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0296297918415243E-002
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0296297918415243E-002
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0296297918415243E-002
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0296297918415243E-002
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0296297918415243E-002
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0296297918415243E-002
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0296297918415243E-002
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0296297918415243E-002
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0296297918415243E-002
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0296297918415243E-002
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0296297918415243E-002
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0296297918415243E-002
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1012.6354428223954     
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38402103879193622     
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38402103879193622     
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38402103879193622     
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38402103879193622     
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38402103879193622     
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38402103879193622     
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38402103879193622     
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38402103879193622     
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38402103879193622     
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38402103879193622     
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38402103879193622     
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38402103879193622     
 Born           1   3.0248901607732658E-002
 Born           2   4.7405922280114331E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   4.1912851839999758     
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0304792292773736E-002
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0304792292773736E-002
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0304792292773736E-002
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0304792292773736E-002
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0304792292773736E-002
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0304792292773736E-002
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0304792292773736E-002
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0304792292773736E-002
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0304792292773736E-002
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0304792292773736E-002
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0304792292773736E-002
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0304792292773736E-002
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1013.3991785760232     
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38527590020330582     
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38527590020330582     
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38527590020330582     
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38527590020330582     
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38527590020330582     
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38527590020330582     
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38527590020330582     
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38527590020330582     
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38527590020330582     
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38527590020330582     
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38527590020330582     
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38527590020330582     
 Born           1   3.0257354121287518E-002
 Born           2   4.7447112042249002E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   3.7898525689587159     
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0324502657894836E-002
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0324502657894836E-002
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0324502657894836E-002
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0324502657894836E-002
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0324502657894836E-002
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0324502657894836E-002
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0324502657894836E-002
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0324502657894836E-002
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0324502657894836E-002
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0324502657894836E-002
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0324502657894836E-002
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0324502657894836E-002
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1014.6446434224446     
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38678553735259191     
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38678553735259191     
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38678553735259191     
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38678553735259191     
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38678553735259191     
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38678553735259191     
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38678553735259191     
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38678553735259191     
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38678553735259191     
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38678553735259191     
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38678553735259191     
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38678553735259191     
 Born           1   3.0277003750051754E-002
 Born           2   4.7507189040930138E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   3.6097728058391705     
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356481447584294E-002
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356481447584294E-002
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356481447584294E-002
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356481447584294E-002
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356481447584294E-002
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356481447584294E-002
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356481447584294E-002
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356481447584294E-002
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356481447584294E-002
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356481447584294E-002
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356481447584294E-002
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356481447584294E-002
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1016.4997522927291     
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38859275028949897     
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38859275028949897     
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38859275028949897     
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38859275028949897     
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38859275028949897     
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38859275028949897     
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38859275028949897     
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38859275028949897     
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38859275028949897     
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38859275028949897     
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38859275028949897     
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38859275028949897     
 Born           1   3.0308901151838954E-002
 Born           2   4.7587928232243290E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   3.5544084111786205     
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0401927832746877E-002
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0401927832746877E-002
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0401927832746877E-002
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0401927832746877E-002
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0401927832746877E-002
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0401927832746877E-002
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0401927832746877E-002
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0401927832746877E-002
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0401927832746877E-002
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0401927832746877E-002
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0401927832746877E-002
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0401927832746877E-002
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1018.8258595118546     
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.39075147416744338     
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.39075147416744338     
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.39075147416744338     
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.39075147416744338     
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.39075147416744338     
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.39075147416744338     
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.39075147416744338     
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.39075147416744338     
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.39075147416744338     
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.39075147416744338     
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.39075147416744338     
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.39075147416744338     
 Born           1   3.0354243475807046E-002
 Born           2   4.7691350205512160E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   4.1383041749466551     
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462214133700524E-002
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462214133700524E-002
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462214133700524E-002
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462214133700524E-002
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462214133700524E-002
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462214133700524E-002
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462214133700524E-002
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462214133700524E-002
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462214133700524E-002
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462214133700524E-002
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462214133700524E-002
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462214133700524E-002
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1021.9531368740986     
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.39333088757229062     
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.39333088757229062     
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.39333088757229062     
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.39333088757229062     
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.39333088757229062     
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.39333088757229062     
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.39333088757229062     
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.39333088757229062     
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.39333088757229062     
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.39333088757229062     
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.39333088757229062     
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.39333088757229062     
 Born           1   3.0414400731606818E-002
 Born           2   4.7819764419388510E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   4.8570303934002892     
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0538918139006322E-002
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0538918139006322E-002
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0538918139006322E-002
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0538918139006322E-002
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0538918139006322E-002
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0538918139006322E-002
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0538918139006322E-002
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0538918139006322E-002
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0538918139006322E-002
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0538918139006322E-002
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0538918139006322E-002
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0538918139006322E-002
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1025.7650868993271     
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.39642158097062513     
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.39642158097062513     
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.39642158097062513     
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.39642158097062513     
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.39642158097062513     
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.39642158097062513     
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.39642158097062513     
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.39642158097062513     
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.39642158097062513     
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.39642158097062513     
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.39642158097062513     
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.39642158097062513     
 Born           1   3.0490948055215839E-002
 Born           2   4.7975822038330425E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   5.6607856558728518     
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0633862906917438E-002
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0633862906917438E-002
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0633862906917438E-002
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0633862906917438E-002
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0633862906917438E-002
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0633862906917438E-002
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0633862906917438E-002
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0633862906917438E-002
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0633862906917438E-002
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0633862906917438E-002
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0633862906917438E-002
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0633862906917438E-002
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1031.1003667607015     
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.40014515447324506     
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.40014515447324506     
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.40014515447324506     
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.40014515447324506     
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.40014515447324506     
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.40014515447324506     
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.40014515447324506     
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.40014515447324506     
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.40014515447324506     
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.40014515447324506     
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.40014515447324506     
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.40014515447324506     
 Born           1   3.0585705446564374E-002
 Born           2   4.8162579914949040E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   6.5608938888503747     
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749166090434842E-002
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749166090434842E-002
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749166090434842E-002
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749166090434842E-002
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749166090434842E-002
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749166090434842E-002
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749166090434842E-002
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749166090434842E-002
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749166090434842E-002
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749166090434842E-002
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749166090434842E-002
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0749166090434842E-002
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1040.5084157927377     
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.40466980470316494     
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.40466980470316494     
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.40466980470316494     
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.40466980470316494     
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.40466980470316494     
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.40466980470316494     
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.40466980470316494     
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.40466980470316494     
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.40466980470316494     
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.40466980470316494     
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.40466980470316494     
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.40466980470316494     
 Born           1   3.0700787016674617E-002
 Born           2   4.8383578335028753E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   7.5705731245945209     
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0887301389228003E-002
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0887301389228003E-002
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0887301389228003E-002
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0887301389228003E-002
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0887301389228003E-002
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0887301389228003E-002
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0887301389228003E-002
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0887301389228003E-002
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0887301389228003E-002
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0887301389228003E-002
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0887301389228003E-002
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0887301389228003E-002
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1043.7584944379289     
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.41023700114293021     
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.41023700114293021     
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.41023700114293021     
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.41023700114293021     
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.41023700114293021     
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.41023700114293021     
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.41023700114293021     
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.41023700114293021     
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.41023700114293021     
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.41023700114293021     
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.41023700114293021     
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.41023700114293021     
 Born           1   3.0838662345922259E-002
 Born           2   4.8642934692275963E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   8.7091820479800663     
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1051175279706422E-002
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1051175279706422E-002
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1051175279706422E-002
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1051175279706422E-002
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1051175279706422E-002
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1051175279706422E-002
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1051175279706422E-002
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1051175279706422E-002
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1051175279706422E-002
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1051175279706422E-002
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1051175279706422E-002
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1051175279706422E-002
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.9699185758016     
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.41721025032851816     
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.41721025032851816     
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.41721025032851816     
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.41721025032851816     
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.41721025032851816     
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.41721025032851816     
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.41721025032851816     
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.41721025032851816     
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.41721025032851816     
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.41721025032851816     
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.41721025032851816     
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.41721025032851816     
 Born           1   3.1002233104807878E-002
 Born           2   4.8945452801711599E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   10.000616883308302     
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1244222127448130E-002
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1244222127448130E-002
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1244222127448130E-002
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1244222127448130E-002
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1244222127448130E-002
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1244222127448130E-002
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1244222127448130E-002
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1244222127448130E-002
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1244222127448130E-002
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1244222127448130E-002
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1244222127448130E-002
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1244222127448130E-002
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1063.8254004540004     
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.42617218659990030     
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.42617218659990030     
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.42617218659990030     
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.42617218659990030     
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.42617218659990030     
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.42617218659990030     
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.42617218659990030     
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.42617218659990030     
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.42617218659990030     
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.42617218659990030     
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.42617218659990030     
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.42617218659990030     
 Born           1   3.1194928050257406E-002
 Born           2   4.9296739093340143E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   11.474697236196329     
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470517381594558E-002
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470517381594558E-002
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470517381594558E-002
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470517381594558E-002
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470517381594558E-002
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470517381594558E-002
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470517381594558E-002
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470517381594558E-002
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470517381594558E-002
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470517381594558E-002
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470517381594558E-002
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470517381594558E-002
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.8440085996315     
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.43814159337795339     
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.43814159337795339     
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.43814159337795339     
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.43814159337795339     
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.43814159337795339     
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.43814159337795339     
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.43814159337795339     
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.43814159337795339     
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.43814159337795339     
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.43814159337795339     
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.43814159337795339     
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.43814159337795339     
 Born           1   3.1420816142120944E-002
 Born           2   4.9703280577010391E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   18.214723572058801     
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1734886283499075E-002
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1734886283499075E-002
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1734886283499075E-002
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1734886283499075E-002
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1734886283499075E-002
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1734886283499075E-002
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1734886283499075E-002
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1734886283499075E-002
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1734886283499075E-002
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1734886283499075E-002
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1734886283499075E-002
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1734886283499075E-002
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1086.2900582964185     
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.45514638550187991     
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.45514638550187991     
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.45514638550187991     
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.45514638550187991     
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.45514638550187991     
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.45514638550187991     
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.45514638550187991     
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.45514638550187991     
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.45514638550187991     
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.45514638550187991     
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.45514638550187991     
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.45514638550187991     
 Born           1   3.1684715425220410E-002
 Born           2   5.0172272232236631E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   32.642373205639160     
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2042818127308498E-002
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2042818127308498E-002
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2042818127308498E-002
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2042818127308498E-002
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2042818127308498E-002
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2042818127308498E-002
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2042818127308498E-002
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2042818127308498E-002
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2042818127308498E-002
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2042818127308498E-002
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2042818127308498E-002
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2042818127308498E-002
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1101.0831929289877     
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.48218676953221440     
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.48218676953221440     
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.48218676953221440     
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.48218676953221440     
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.48218676953221440     
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.48218676953221440     
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.48218676953221440     
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.48218676953221440     
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.48218676953221440     
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.48218676953221440     
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.48218676953221440     
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.48218676953221440     
 Born           1   3.1992109060795464E-002
 Born           2   5.0709849143330532E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   76.602137938059727     
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397346450377569E-002
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397346450377569E-002
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397346450377569E-002
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397346450377569E-002
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397346450377569E-002
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397346450377569E-002
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397346450377569E-002
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397346450377569E-002
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397346450377569E-002
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397346450377569E-002
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397346450377569E-002
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397346450377569E-002
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1165.9384356590799     
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.53650146382383490     
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.53650146382383490     
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.53650146382383490     
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.53650146382383490     
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.53650146382383490     
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.53650146382383490     
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.53650146382383490     
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.53650146382383490     
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.53650146382383490     
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.53650146382383490     
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.53650146382383490     
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.53650146382383490     
 Born           1   3.2346047521262238E-002
 Born           2   5.1299115777568025E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   146.01794356253998     
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2787994629828850E-002
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2787994629828850E-002
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2787994629828850E-002
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2787994629828850E-002
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2787994629828850E-002
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2787994629828850E-002
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2787994629828850E-002
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2787994629828850E-002
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2787994629828850E-002
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2787994629828850E-002
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2787994629828850E-002
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2787994629828850E-002
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1139.1813921278158     
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.55834717922669197     
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.55834717922669197     
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.55834717922669197     
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.55834717922669197     
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.55834717922669197     
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.55834717922669197     
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.55834717922669197     
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.55834717922669197     
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.55834717922669197     
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.55834717922669197     
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.55834717922669197     
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.55834717922669197     
 Born           1   3.2736168668086062E-002
 Born           2   5.1825970088884337E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   104.08658282534459     
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3259142514062881E-002
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3259142514062881E-002
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3259142514062881E-002
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3259142514062881E-002
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3259142514062881E-002
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3259142514062881E-002
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3259142514062881E-002
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3259142514062881E-002
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3259142514062881E-002
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3259142514062881E-002
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3259142514062881E-002
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3259142514062881E-002
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1160.1789221149741     
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.51981235075425958     
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.51981235075425958     
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.51981235075425958     
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.51981235075425958     
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.51981235075425958     
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.51981235075425958     
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.51981235075425958     
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.51981235075425958     
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.51981235075425958     
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.51981235075425958     
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.51981235075425958     
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.51981235075425958     
 Born           1   3.3206622183111281E-002
 Born           2   5.2520331971126504E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   71.577774327076114     
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3823338420849162E-002
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3823338420849162E-002
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3823338420849162E-002
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3823338420849162E-002
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3823338420849162E-002
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3823338420849162E-002
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3823338420849162E-002
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3823338420849162E-002
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3823338420849162E-002
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3823338420849162E-002
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3823338420849162E-002
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3823338420849162E-002
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1187.8580524066654     
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.48368974465146986     
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.48368974465146986     
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.48368974465146986     
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.48368974465146986     
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.48368974465146986     
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.48368974465146986     
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.48368974465146986     
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.48368974465146986     
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.48368974465146986     
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.48368974465146986     
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.48368974465146986     
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.48368974465146986     
 Born           1   3.3769943156774090E-002
 Born           2   5.3395264113990382E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   54.399981715589341     
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4495445567399967E-002
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4495445567399967E-002
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4495445567399967E-002
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4495445567399967E-002
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4495445567399967E-002
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4495445567399967E-002
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4495445567399967E-002
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4495445567399967E-002
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4495445567399967E-002
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4495445567399967E-002
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4495445567399967E-002
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4495445567399967E-002
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1218.0865650805010     
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.45321295254809602     
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.45321295254809602     
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.45321295254809602     
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.45321295254809602     
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.45321295254809602     
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.45321295254809602     
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.45321295254809602     
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.45321295254809602     
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.45321295254809602     
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.45321295254809602     
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.45321295254809602     
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.45321295254809602     
 Born           1   3.4440985338359334E-002
 Born           2   5.4460229165811880E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   43.737665418243687     
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5297621577599171E-002
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5297621577599171E-002
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5297621577599171E-002
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5297621577599171E-002
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5297621577599171E-002
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5297621577599171E-002
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5297621577599171E-002
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5297621577599171E-002
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5297621577599171E-002
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5297621577599171E-002
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5297621577599171E-002
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5297621577599171E-002
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1251.5605067547294     
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.42755282473308659     
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.42755282473308659     
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.42755282473308659     
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.42755282473308659     
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.42755282473308659     
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.42755282473308659     
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.42755282473308659     
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.42755282473308659     
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.42755282473308659     
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.42755282473308659     
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.42755282473308659     
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.42755282473308659     
 Born           1   3.5241876064018837E-002
 Born           2   5.5745514142325572E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   44.756500267094232     
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6260246176716492E-002
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6260246176716492E-002
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6260246176716492E-002
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6260246176716492E-002
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6260246176716492E-002
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6260246176716492E-002
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6260246176716492E-002
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6260246176716492E-002
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6260246176716492E-002
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6260246176716492E-002
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6260246176716492E-002
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6260246176716492E-002
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1290.6287970942158     
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.40570998094677674     
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.40570998094677674     
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.40570998094677674     
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.40570998094677674     
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.40570998094677674     
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.40570998094677674     
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.40570998094677674     
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.40570998094677674     
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.40570998094677674     
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.40570998094677674     
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.40570998094677674     
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.40570998094677674     
 Born           1   3.6202948801155009E-002
 Born           2   5.7297376696075710E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   53.773576310498377     
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7424991610155264E-002
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7424991610155264E-002
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7424991610155264E-002
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7424991610155264E-002
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7424991610155264E-002
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7424991610155264E-002
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7424991610155264E-002
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7424991610155264E-002
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7424991610155264E-002
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7424991610155264E-002
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7424991610155264E-002
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7424991610155264E-002
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1345.6768105891272     
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38688306426404556     
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38688306426404556     
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38688306426404556     
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38688306426404556     
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38688306426404556     
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38688306426404556     
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38688306426404556     
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38688306426404556     
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38688306426404556     
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38688306426404556     
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38688306426404556     
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38688306426404556     
 Born           1   3.7365810328514874E-002
 Born           2   5.9181283318057127E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   65.438846497437979     
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8850101133243317E-002
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8850101133243317E-002
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8850101133243317E-002
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8850101133243317E-002
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8850101133243317E-002
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8850101133243317E-002
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8850101133243317E-002
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8850101133243317E-002
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8850101133243317E-002
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8850101133243317E-002
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8850101133243317E-002
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8850101133243317E-002
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1408.9797158706472     
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.37046555957657673     
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37046555957657673     
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37046555957657673     
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.37046555957657673     
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37046555957657673     
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.37046555957657673     
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.37046555957657673     
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.37046555957657673     
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37046555957657673     
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.37046555957657673     
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37046555957657673     
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37046555957657673     
 Born           1   3.8788611453173194E-002
 Born           2   6.1489682128086783E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   80.910552359332812     
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0619230365628152E-002
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0619230365628152E-002
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0619230365628152E-002
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0619230365628152E-002
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0619230365628152E-002
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0619230365628152E-002
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0619230365628152E-002
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0619230365628152E-002
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0619230365628152E-002
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0619230365628152E-002
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0619230365628152E-002
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0619230365628152E-002
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1489.1882302643755     
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.35600005681334856     
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.35600005681334856     
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.35600005681334856     
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.35600005681334856     
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.35600005681334856     
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.35600005681334856     
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.35600005681334856     
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.35600005681334856     
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.35600005681334856     
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.35600005681334856     
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.35600005681334856     
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.35600005681334856     
 Born           1   4.0554874682220708E-002
 Born           2   6.4355685474089087E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   102.05583740561100     
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2856761540823178E-002
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2856761540823178E-002
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2856761540823178E-002
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2856761540823178E-002
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2856761540823178E-002
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2856761540823178E-002
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2856761540823178E-002
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2856761540823178E-002
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2856761540823178E-002
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2856761540823178E-002
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2856761540823178E-002
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2856761540823178E-002
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1591.2112560319026     
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.34313802247270792     
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.34313802247270792     
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.34313802247270792     
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.34313802247270792     
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.34313802247270792     
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.34313802247270792     
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.34313802247270792     
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.34313802247270792     
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.34313802247270792     
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.34313802247270792     
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.34313802247270792     
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.34313802247270792     
 Born           1   4.2788784583103021E-002
 Born           2   6.7976959174910099E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   132.04234438821172     
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5755751595231084E-002
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5755751595231084E-002
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5755751595231084E-002
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5755751595231084E-002
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5755751595231084E-002
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5755751595231084E-002
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5755751595231084E-002
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5755751595231084E-002
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5755751595231084E-002
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5755751595231084E-002
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5755751595231084E-002
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5755751595231084E-002
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1720.8125652645540     
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.33161014026671032     
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.33161014026671032     
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.33161014026671032     
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.33161014026671032     
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.33161014026671032     
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.33161014026671032     
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.33161014026671032     
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.33161014026671032     
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.33161014026671032     
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.33161014026671032     
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.33161014026671032     
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.33161014026671032     
 Born           1   4.5683092391009296E-002
 Born           2   7.2659204540503712E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   176.59629508265058     
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9632468505622147E-002
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9632468505622147E-002
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9632468505622147E-002
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9632468505622147E-002
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9632468505622147E-002
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9632468505622147E-002
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9632468505622147E-002
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9632468505622147E-002
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9632468505622147E-002
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9632468505622147E-002
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9632468505622147E-002
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9632468505622147E-002
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1894.2405444226356     
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.32120527506746960     
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.32120527506746960     
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.32120527506746960     
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.32120527506746960     
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.32120527506746960     
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.32120527506746960     
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.32120527506746960     
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.32120527506746960     
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.32120527506746960     
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.32120527506746960     
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.32120527506746960     
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.32120527506746960     
 Born           1   4.9553568076514398E-002
 Born           2   7.8900430041755197E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   246.94391399035700     
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5042248102545974E-002
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5042248102545974E-002
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5042248102545974E-002
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5042248102545974E-002
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5042248102545974E-002
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5042248102545974E-002
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5042248102545974E-002
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5042248102545974E-002
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5042248102545974E-002
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5042248102545974E-002
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5042248102545974E-002
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5042248102545974E-002
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   2136.4877621028777     
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.31175560219885307     
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.31175560219885307     
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.31175560219885307     
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.31175560219885307     
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.31175560219885307     
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.31175560219885307     
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.31175560219885307     
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.31175560219885307     
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.31175560219885307     
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.31175560219885307     
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.31175560219885307     
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.31175560219885307     
 Born           1   5.4954679901701393E-002
 Born           2   8.7568218961393002E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   367.59003924962673     
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3054302886649191E-002
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3054302886649191E-002
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3054302886649191E-002
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3054302886649191E-002
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3054302886649191E-002
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3054302886649191E-002
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3054302886649191E-002
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3054302886649191E-002
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3054302886649191E-002
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3054302886649191E-002
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3054302886649191E-002
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3054302886649191E-002
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   2498.7460300548496     
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.30312600451473182     
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.30312600451473182     
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.30312600451473182     
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.30312600451473182     
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.30312600451473182     
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.30312600451473182     
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.30312600451473182     
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.30312600451473182     
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.30312600451473182     
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.30312600451473182     
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.30312600451473182     
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.30312600451473182     
 Born           1   6.2953988466224700E-002
 Born           2   1.0031456059492231E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   600.62516877489816     
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6007382877754145E-002
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6007382877754145E-002
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6007382877754145E-002
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6007382877754145E-002
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6007382877754145E-002
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6007382877754145E-002
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6007382877754145E-002
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6007382877754145E-002
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6007382877754145E-002
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6007382877754145E-002
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6007382877754145E-002
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6007382877754145E-002
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   3077.7605115195097     
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.29520641528722547     
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.29520641528722547     
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.29520641528722547     
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.29520641528722547     
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.29520641528722547     
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.29520641528722547     
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.29520641528722547     
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.29520641528722547     
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.29520641528722547     
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.29520641528722547     
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.29520641528722547     
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.29520641528722547     
 Born           1   7.5886688504895300E-002
 Born           2   1.2069536726123306E-004
 end RHOVAL
 [energyloop] Energy ie=          44
 call CALCTMAT
 Born           0   1142.1163317132475     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.10005797560166342     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.10005797560166342     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.10005797560166342     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.10005797560166342     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.10005797560166342     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.10005797560166342     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.10005797560166342     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.10005797560166342     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.10005797560166342     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.10005797560166342     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.10005797560166342     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.10005797560166342     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   4166.4449322957407     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.28790621058440757     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.28790621058440757     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.28790621058440757     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.28790621058440757     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.28790621058440757     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.28790621058440757     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.28790621058440757     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.28790621058440757     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.28790621058440757     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.28790621058440757     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.28790621058440757     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.28790621058440757     
 Born           1   9.9900134340960400E-002
 Born           2   1.5785051722131015E-004
 end RHOVAL
 [energyloop] Energy ie=          45
 call CALCTMAT
 Born           0   2862.0217715192362     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.15622629111047290     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.15622629111047290     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.15622629111047290     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.15622629111047290     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.15622629111047290     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.15622629111047290     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.15622629111047290     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.15622629111047290     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.15622629111047290     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.15622629111047290     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.15622629111047290     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.15622629111047290     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   6767.7759535970172     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.28115004484099498     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.28115004484099498     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.28115004484099498     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.28115004484099498     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.28115004484099498     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.28115004484099498     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.28115004484099498     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.28115004484099498     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.28115004484099498     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.28115004484099498     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.28115004484099498     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.28115004484099498     
 Born           1  0.15598415496350346     
 Born           2   2.4231936332001698E-004
 end RHOVAL
 [energyloop] Energy ie=          46
 call CALCTMAT
 Born           0   9751.2079152914030     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   12357.959676406064     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.28027751619265817     
 Born           1  0.27981511908926610     
 Born           2   4.6730894593353728E-004
 end RHOVAL
 [energyloop] Energy ie=          47
 call CALCTMAT
 Born           0   11093.299394059981     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.14808074575761371     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.14808074575761371     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.14808074575761371     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.14808074575761371     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.14808074575761371     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.14808074575761371     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.14808074575761371     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.14808074575761371     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.14808074575761371     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.14808074575761371     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.14808074575761371     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0  0.14808074575761371     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   6615.6778801511464     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.26902677869446806     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.26902677869446806     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.26902677869446806     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.26902677869446806     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.26902677869446806     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.26902677869446806     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.26902677869446806     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.26902677869446806     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.26902677869446806     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.26902677869446806     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.26902677869446806     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.26902677869446806     
 Born           1  0.14781280035720870     
 Born           2   2.6815362200601303E-004
 end RHOVAL
 [energyloop] Energy ie=          48
 call CALCTMAT
 Born           0   3536.3651615769641     
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1200222763644863E-002
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1200222763644863E-002
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1200222763644863E-002
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1200222763644863E-002
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1200222763644863E-002
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1200222763644863E-002
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1200222763644863E-002
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1200222763644863E-002
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1200222763644863E-002
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1200222763644863E-002
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1200222763644863E-002
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1200222763644863E-002
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   3368.6188879042693     
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.26356069691211431     
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.26356069691211431     
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.26356069691211431     
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.26356069691211431     
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.26356069691211431     
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.26356069691211431     
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.26356069691211431     
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.26356069691211431     
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.26356069691211431     
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.26356069691211431     
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.26356069691211431     
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.26356069691211431     
 Born           1   7.1072692071828814E-002
 Born           2   1.2753494288338435E-004
 end RHOVAL
 [energyloop] Energy ie=          49
 call CALCTMAT
 Born           0   1315.2286623155487     
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1379840831571271E-002
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1379840831571271E-002
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1379840831571271E-002
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1379840831571271E-002
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1379840831571271E-002
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1379840831571271E-002
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1379840831571271E-002
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1379840831571271E-002
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1379840831571271E-002
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1379840831571271E-002
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1379840831571271E-002
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1379840831571271E-002
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   2084.0948873650609     
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.25843741167311424     
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.25843741167311424     
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.25843741167311424     
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.25843741167311424     
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.25843741167311424     
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.25843741167311424     
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.25843741167311424     
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.25843741167311424     
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.25843741167311424     
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.25843741167311424     
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.25843741167311424     
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.25843741167311424     
 Born           1   4.1305370970969653E-002
 Born           2   7.4469891748182182E-005
 end RHOVAL
 [energyloop] Energy ie=          50
 call CALCTMAT
 Born           0   666.36223297617744     
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6195928504055995E-002
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6195928504055995E-002
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6195928504055995E-002
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6195928504055995E-002
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6195928504055995E-002
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6195928504055995E-002
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6195928504055995E-002
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6195928504055995E-002
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6195928504055995E-002
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6195928504055995E-002
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6195928504055995E-002
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6195928504055995E-002
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1428.3875204495671     
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.25362320667189431     
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.25362320667189431     
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.25362320667189431     
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.25362320667189431     
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.25362320667189431     
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.25362320667189431     
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.25362320667189431     
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.25362320667189431     
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.25362320667189431     
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.25362320667189431     
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.25362320667189431     
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.25362320667189431     
 Born           1   2.6148009481324806E-002
 Born           2   4.7919946094336357E-005
 end RHOVAL
 [energyloop] Energy ie=          51
 call CALCTMAT
 Born           0   399.32522608015313     
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7105334499652985E-002
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7105334499652985E-002
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7105334499652985E-002
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7105334499652985E-002
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7105334499652985E-002
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7105334499652985E-002
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7105334499652985E-002
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7105334499652985E-002
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7105334499652985E-002
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7105334499652985E-002
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7105334499652985E-002
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7105334499652985E-002
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1033.4271945693815     
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.24908880841288822     
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.24908880841288822     
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.24908880841288822     
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.24908880841288822     
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.24908880841288822     
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.24908880841288822     
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.24908880841288822     
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.24908880841288822     
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.24908880841288822     
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.24908880841288822     
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.24908880841288822     
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.24908880841288822     
 Born           1   1.7073147945524687E-002
 Born           2   3.2188738911333546E-005
 end RHOVAL
 [energyloop] Energy ie=          52
 call CALCTMAT
 Born           0   264.82701967817536     
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1093140248695309E-002
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1093140248695309E-002
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1093140248695309E-002
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1093140248695309E-002
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1093140248695309E-002
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1093140248695309E-002
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1093140248695309E-002
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1093140248695309E-002
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1093140248695309E-002
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1093140248695309E-002
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1093140248695309E-002
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1093140248695309E-002
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   771.83949837351008     
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.24480866383113722     
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.24480866383113722     
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.24480866383113722     
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.24480866383113722     
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.24480866383113722     
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.24480866383113722     
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.24480866383113722     
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.24480866383113722     
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.24480866383113722     
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.24480866383113722     
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.24480866383113722     
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.24480866383113722     
 Born           1   1.1071293298100901E-002
 Born           2   2.1851266841481031E-005
 end RHOVAL
 [energyloop] Energy ie=          53
 call CALCTMAT
 Born           0   187.85153025496069     
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8466421870805273E-003
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8466421870805273E-003
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8466421870805273E-003
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8466421870805273E-003
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8466421870805273E-003
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8466421870805273E-003
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8466421870805273E-003
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8466421870805273E-003
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8466421870805273E-003
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8466421870805273E-003
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8466421870805273E-003
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8466421870805273E-003
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   585.90459767631478     
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.24076035591699554     
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.24076035591699554     
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.24076035591699554     
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.24076035591699554     
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.24076035591699554     
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.24076035591699554     
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.24076035591699554     
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.24076035591699554     
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.24076035591699554     
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.24076035591699554     
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.24076035591699554     
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.24076035591699554     
 Born           1   6.8320758251977434E-003
 Born           2   1.4575950596726980E-005
 end RHOVAL
 [energyloop] Energy ie=          54
 call CALCTMAT
 Born           0   139.76189702435738     
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7135132991733865E-003
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7135132991733865E-003
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7135132991733865E-003
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7135132991733865E-003
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7135132991733865E-003
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7135132991733865E-003
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7135132991733865E-003
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7135132991733865E-003
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7135132991733865E-003
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7135132991733865E-003
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7135132991733865E-003
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7135132991733865E-003
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   448.26760197914160     
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.23692412735356558     
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.23692412735356558     
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.23692412735356558     
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.23692412735356558     
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.23692412735356558     
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.23692412735356558     
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.23692412735356558     
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.23692412735356558     
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.23692412735356558     
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.23692412735356558     
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.23692412735356558     
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.23692412735356558     
 Born           1   3.7043387508467222E-003
 Born           2   9.2048511980094079E-006
 end RHOVAL
 [energyloop] Energy ie=          55
 call CALCTMAT
 Born           0   107.73979820623363     
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3871155664948792E-003
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3871155664948792E-003
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3871155664948792E-003
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3871155664948792E-003
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3871155664948792E-003
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3871155664948792E-003
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3871155664948792E-003
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3871155664948792E-003
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3871155664948792E-003
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3871155664948792E-003
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3871155664948792E-003
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3871155664948792E-003
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   342.79347412435976     
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.23328248942202170     
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.23328248942202170     
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.23328248942202170     
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.23328248942202170     
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.23328248942202170     
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.23328248942202170     
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.23328248942202170     
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.23328248942202170     
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.23328248942202170     
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.23328248942202170     
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.23328248942202170     
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.23328248942202170     
 Born           1   1.3822528929555019E-003
 Born           2   5.1084378904020163E-006
 end RHOVAL
 [energyloop] Energy ie=          56
 call CALCTMAT
 Born           0   85.357691881660259     
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3857908693109442E-004
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3857908693109442E-004
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3857908693109442E-004
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3857908693109442E-004
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3857908693109442E-004
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3857908693109442E-004
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3857908693109442E-004
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3857908693109442E-004
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3857908693109442E-004
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3857908693109442E-004
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3857908693109442E-004
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3857908693109442E-004
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   292.59528795699924     
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.22981989876280717     
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.22981989876280717     
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22981989876280717     
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.22981989876280717     
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.22981989876280717     
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.22981989876280717     
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.22981989876280717     
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.22981989876280717     
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.22981989876280717     
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.22981989876280717     
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22981989876280717     
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.22981989876280717     
 Born           1   9.3928911666030397E-004
 Born           2   2.3182556868677161E-006
 end RHOVAL
 [energyloop] Energy ie=          57
 call CALCTMAT
 Born           0   69.106304999811201     
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225401217015621E-003
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225401217015621E-003
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225401217015621E-003
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225401217015621E-003
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225401217015621E-003
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225401217015621E-003
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225401217015621E-003
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225401217015621E-003
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225401217015621E-003
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225401217015621E-003
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225401217015621E-003
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225401217015621E-003
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   288.49144172250749     
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.22652248854488977     
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.22652248854488977     
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22652248854488977     
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.22652248854488977     
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.22652248854488977     
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.22652248854488977     
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.22652248854488977     
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.22652248854488977     
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.22652248854488977     
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.22652248854488977     
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22652248854488977     
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.22652248854488977     
 Born           1   2.3214860150670151E-003
 Born           2   1.4384824356154895E-006
 end RHOVAL
 [energyloop] Energy ie=          58
 call CALCTMAT
 Born           0   56.938501039050742     
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5597786951150024E-003
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5597786951150024E-003
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5597786951150024E-003
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5597786951150024E-003
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5597786951150024E-003
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5597786951150024E-003
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5597786951150024E-003
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5597786951150024E-003
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5597786951150024E-003
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5597786951150024E-003
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5597786951150024E-003
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5597786951150024E-003
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   284.64487067148553     
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.22337784357027440     
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.22337784357027440     
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22337784357027440     
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.22337784357027440     
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.22337784357027440     
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.22337784357027440     
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.22337784357027440     
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.22337784357027440     
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.22337784357027440     
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.22337784357027440     
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22337784357027440     
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.22337784357027440     
 Born           1   3.5566704740049300E-003
 Born           2   3.1259833861137695E-006
 end RHOVAL
 [energyloop] Energy ie=          59
 call CALCTMAT
 Born           0   47.595045396297266     
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6030707247835525E-003
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6030707247835525E-003
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6030707247835525E-003
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6030707247835525E-003
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6030707247835525E-003
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6030707247835525E-003
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6030707247835525E-003
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6030707247835525E-003
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6030707247835525E-003
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6030707247835525E-003
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6030707247835525E-003
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6030707247835525E-003
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   280.52955635990355     
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.22037481109377421     
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.22037481109377421     
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22037481109377421     
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.22037481109377421     
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.22037481109377421     
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.22037481109377421     
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.22037481109377421     
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.22037481109377421     
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.22037481109377421     
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.22037481109377421     
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22037481109377421     
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.22037481109377421     
 Born           1   4.5982032971436364E-003
 Born           2   4.8723347752277455E-006
 end RHOVAL
 [energyloop] Energy ie=          60
 call CALCTMAT
 Born           0   40.266961956084714     
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4858305198295662E-003
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4858305198295662E-003
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4858305198295662E-003
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4858305198295662E-003
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4858305198295662E-003
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4858305198295662E-003
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4858305198295662E-003
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4858305198295662E-003
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4858305198295662E-003
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4858305198295662E-003
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4858305198295662E-003
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4858305198295662E-003
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   276.67457424010655     
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.21750334085848338     
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.21750334085848338     
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.21750334085848338     
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.21750334085848338     
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.21750334085848338     
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.21750334085848338     
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.21750334085848338     
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.21750334085848338     
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.21750334085848338     
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.21750334085848338     
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.21750334085848338     
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.21750334085848338     
 Born           1   5.4794691000779926E-003
 Born           2   6.3633943177588386E-006
 end RHOVAL
 [energyloop] Energy ie=          61
 call CALCTMAT
 Born           0   34.415344184499169     
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2383902737950898E-003
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2383902737950898E-003
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2383902737950898E-003
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2383902737950898E-003
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2383902737950898E-003
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2383902737950898E-003
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2383902737950898E-003
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2383902737950898E-003
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2383902737950898E-003
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2383902737950898E-003
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2383902737950898E-003
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2383902737950898E-003
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   272.75434627804833     
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.21475434917187050     
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.21475434917187050     
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.21475434917187050     
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.21475434917187050     
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.21475434917187050     
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.21475434917187050     
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.21475434917187050     
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.21475434917187050     
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.21475434917187050     
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.21475434917187050     
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.21475434917187050     
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.21475434917187050     
 Born           1   6.2307530409476128E-003
 Born           2   7.6382133371172408E-006
 end RHOVAL
 [energyloop] Energy ie=          62
 call CALCTMAT
 Born           0   29.669990562766426     
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8847020031241272E-003
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8847020031241272E-003
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8847020031241272E-003
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8847020031241272E-003
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8847020031241272E-003
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8847020031241272E-003
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8847020031241272E-003
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8847020031241272E-003
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8847020031241272E-003
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8847020031241272E-003
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8847020031241272E-003
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8847020031241272E-003
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   268.72102583674723     
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.21211960287480783     
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.21211960287480783     
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.21211960287480783     
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.21211960287480783     
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.21211960287480783     
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.21211960287480783     
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.21211960287480783     
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.21211960287480783     
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.21211960287480783     
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.21211960287480783     
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.21211960287480783     
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.21211960287480783     
 Born           1   6.8759676411996682E-003
 Born           2   8.7349209542946823E-006
 end RHOVAL
 [energyloop] Energy ie=          63
 call CALCTMAT
 Born           0   25.769792529702830     
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4434351630028647E-003
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4434351630028647E-003
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4434351630028647E-003
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4434351630028647E-003
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4434351630028647E-003
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4434351630028647E-003
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4434351630028647E-003
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4434351630028647E-003
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4434351630028647E-003
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4434351630028647E-003
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4434351630028647E-003
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4434351630028647E-003
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.85756892951008     
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.20959161985854638     
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.20959161985854638     
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.20959161985854638     
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.20959161985854638     
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.20959161985854638     
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.20959161985854638     
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.20959161985854638     
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.20959161985854638     
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.20959161985854638     
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.20959161985854638     
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.20959161985854638     
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.20959161985854638     
 Born           1   7.4337510778981998E-003
 Born           2   9.6844372894497805E-006
 end RHOVAL
 [energyloop] Energy ie=          64
 call CALCTMAT
 Born           0   22.526320394303376     
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9292347350155938E-003
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9292347350155938E-003
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9292347350155938E-003
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9292347350155938E-003
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9292347350155938E-003
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9292347350155938E-003
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9292347350155938E-003
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9292347350155938E-003
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9292347350155938E-003
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9292347350155938E-003
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9292347350155938E-003
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9292347350155938E-003
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.06815675096487     
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.20716358341606619     
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.20716358341606619     
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.20716358341606619     
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.20716358341606619     
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.20716358341606619     
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.20716358341606619     
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.20716358341606619     
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.20716358341606619     
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.20716358341606619     
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.20716358341606619     
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.20716358341606619     
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.20716358341606619     
 Born           1   7.9187236679540939E-003
 Born           2   1.0511306585443617E-005
 end RHOVAL
 [energyloop] Energy ie=          65
 call CALCTMAT
 Born           0   19.800837242090900     
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3537102461440031E-003
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3537102461440031E-003
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3537102461440031E-003
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3537102461440031E-003
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3537102461440031E-003
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3537102461440031E-003
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3537102461440031E-003
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3537102461440031E-003
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3537102461440031E-003
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3537102461440031E-003
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3537102461440031E-003
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3537102461440031E-003
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.19179778853243     
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.20482926821414013     
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.20482926821414013     
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.20482926821414013     
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.20482926821414013     
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.20482926821414013     
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.20482926821414013     
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.20482926821414013     
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.20482926821414013     
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.20482926821414013     
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.20482926821414013     
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.20482926821414013     
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.20482926821414013     
 Born           1   8.3424753514269086E-003
 Born           2   1.1235067862024319E-005
 end RHOVAL
 [energyloop] Energy ie=          66
 call CALCTMAT
 Born           0   17.489366828684901     
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7261676703293111E-003
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7261676703293111E-003
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7261676703293111E-003
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7261676703293111E-003
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7261676703293111E-003
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7261676703293111E-003
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7261676703293111E-003
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7261676703293111E-003
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7261676703293111E-003
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7261676703293111E-003
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7261676703293111E-003
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7261676703293111E-003
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   253.32884289101813     
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.20258297607067052     
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.20258297607067052     
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.20258297607067052     
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.20258297607067052     
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.20258297607067052     
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.20258297607067052     
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.20258297607067052     
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.20258297607067052     
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.20258297607067052     
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.20258297607067052     
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.20258297607067052     
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.20258297607067052     
 Born           1   8.7142963954714558E-003
 Born           2   1.1871406446944881E-005
 end RHOVAL
 [energyloop] Energy ie=          67
 call CALCTMAT
 Born           0   15.512745014778570     
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0541465207276319E-003
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0541465207276319E-003
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0541465207276319E-003
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0541465207276319E-003
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0541465207276319E-003
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0541465207276319E-003
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0541465207276319E-003
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0541465207276319E-003
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0541465207276319E-003
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0541465207276319E-003
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0541465207276319E-003
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0541465207276319E-003
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   249.57028837339962     
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.20041948004089832     
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.20041948004089832     
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.20041948004089832     
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.20041948004089832     
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.20041948004089832     
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.20041948004089832     
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.20041948004089832     
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.20041948004089832     
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.20041948004089832     
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.20041948004089832     
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.20041948004089832     
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.20041948004089832     
 Born           1   9.0417135901582138E-003
 Born           2   1.2433034836816419E-005
 end RHOVAL
 [energyloop] Energy ie=          68
 call CALCTMAT
 Born           0   13.809840912342807     
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3438162376726901E-003
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3438162376726901E-003
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3438162376726901E-003
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3438162376726901E-003
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3438162376726901E-003
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3438162376726901E-003
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3438162376726901E-003
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3438162376726901E-003
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3438162376726901E-003
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3438162376726901E-003
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3438162376726901E-003
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3438162376726901E-003
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   245.92209211420035     
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.19833397557318030     
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.19833397557318030     
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.19833397557318030     
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.19833397557318030     
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.19833397557318030     
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.19833397557318030     
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.19833397557318030     
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.19833397557318030     
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.19833397557318030     
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.19833397557318030     
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.19833397557318030     
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.19833397557318030     
 Born           1   9.3308859695060836E-003
 Born           2   1.2930353754147340E-005
 end RHOVAL
 [energyloop] Energy ie=          69
 call CALCTMAT
 Born           0   12.332844097489742     
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6002716990021848E-003
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6002716990021848E-003
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6002716990021848E-003
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6002716990021848E-003
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6002716990021848E-003
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6002716990021848E-003
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6002716990021848E-003
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6002716990021848E-003
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6002716990021848E-003
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6002716990021848E-003
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6002716990021848E-003
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6002716990021848E-003
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   242.23024376081469     
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.19632203770321191     
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.19632203770321191     
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.19632203770321191     
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.19632203770321191     
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.19632203770321191     
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.19632203770321191     
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.19632203770321191     
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.19632203770321191     
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.19632203770321191     
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.19632203770321191     
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.19632203770321191     
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.19632203770321191     
 Born           1   9.5868998223976234E-003
 Born           2   1.3371948971179247E-005
 end RHOVAL
 [energyloop] Energy ie=          70
 call CALCTMAT
 Born           0   11.043928423743200     
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8277560261067903E-003
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8277560261067903E-003
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8277560261067903E-003
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8277560261067903E-003
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8277560261067903E-003
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8277560261067903E-003
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8277560261067903E-003
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8277560261067903E-003
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8277560261067903E-003
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8277560261067903E-003
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8277560261067903E-003
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8277560261067903E-003
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   238.60041576446693     
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.19437958342507547     
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.19437958342507547     
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.19437958342507547     
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.19437958342507547     
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.19437958342507547     
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.19437958342507547     
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.19437958342507547     
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.19437958342507547     
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.19437958342507547     
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.19437958342507547     
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.19437958342507547     
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.19437958342507547     
 Born           1   9.8139911216383931E-003
 Born           2   1.3764967247340791E-005
 end RHOVAL
 [energyloop] Energy ie=          71
 call CALCTMAT
 Born           0   9.9128513913660257     
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0029830484218549E-002
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0029830484218549E-002
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0029830484218549E-002
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0029830484218549E-002
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0029830484218549E-002
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0029830484218549E-002
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0029830484218549E-002
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0029830484218549E-002
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0029830484218549E-002
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0029830484218549E-002
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0029830484218549E-002
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0029830484218549E-002
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   234.89347394688946     
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.19250283851611547     
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.19250283851611547     
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.19250283851611547     
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.19250283851611547     
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.19250283851611547     
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.19250283851611547     
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.19250283851611547     
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.19250283851611547     
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.19250283851611547     
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.19250283851611547     
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.19250283851611547     
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.19250283851611547     
 Born           1   1.0015715136394402E-002
 Born           2   1.4115403484021489E-005
 end RHOVAL
 [energyloop] Energy ie=          72
 call CALCTMAT
 Born           0   8.9152008455167540     
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0209505456922693E-002
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0209505456922693E-002
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0209505456922693E-002
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0209505456922693E-002
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0209505456922693E-002
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0209505456922693E-002
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0209505456922693E-002
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0209505456922693E-002
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0209505456922693E-002
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0209505456922693E-002
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0209505456922693E-002
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0209505456922693E-002
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   231.38887735239160     
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.19068830820656030     
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.19068830820656030     
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.19068830820656030     
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.19068830820656030     
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.19068830820656030     
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.19068830820656030     
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.19068830820656030     
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.19068830820656030     
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.19068830820656030     
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.19068830820656030     
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.19068830820656030     
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.19068830820656030     
 Born           1   1.0195077184865245E-002
 Born           2   1.4428322331811121E-005
 end RHOVAL
 [energyloop] Energy ie=          73
 call CALCTMAT
 Born           0   8.0310969502415777     
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0369342456660359E-002
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0369342456660359E-002
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0369342456660359E-002
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0369342456660359E-002
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0369342456660359E-002
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0369342456660359E-002
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0369342456660359E-002
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0369342456660359E-002
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0369342456660359E-002
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0369342456660359E-002
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0369342456660359E-002
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0369342456660359E-002
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   227.85125096363404     
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.18893275117883451     
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.18893275117883451     
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.18893275117883451     
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.18893275117883451     
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.18893275117883451     
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.18893275117883451     
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.18893275117883451     
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.18893275117883451     
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.18893275117883451     
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.18893275117883451     
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.18893275117883451     
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.18893275117883451     
 Born           1   1.0354634472033339E-002
 Born           2   1.4708030770420078E-005
 end RHOVAL
 [energyloop] Energy ie=          74
 call CALCTMAT
 Born           0   7.2442191853167062     
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0511534345967849E-002
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0511534345967849E-002
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0511534345967849E-002
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0511534345967849E-002
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0511534345967849E-002
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0511534345967849E-002
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0511534345967849E-002
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0511534345967849E-002
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0511534345967849E-002
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0511534345967849E-002
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0511534345967849E-002
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0511534345967849E-002
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   224.39058205161140     
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.18723315645940566     
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.18723315645940566     
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.18723315645940566     
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.18723315645940566     
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.18723315645940566     
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.18723315645940566     
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.18723315645940566     
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.18723315645940566     
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.18723315645940566     
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.18723315645940566     
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.18723315645940566     
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.18723315645940566     
 Born           1   1.0496576175104170E-002
 Born           2   1.4958213785405233E-005
 end RHOVAL
 [energyloop] Energy ie=          75
 call CALCTMAT
 Born           0   6.5410685816471741     
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0637968994708744E-002
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0637968994708744E-002
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0637968994708744E-002
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0637968994708744E-002
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0637968994708744E-002
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0637968994708744E-002
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0637968994708744E-002
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0637968994708744E-002
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0637968994708744E-002
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0637968994708744E-002
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0637968994708744E-002
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0637968994708744E-002
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   220.86118267708792     
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.18558672283086242     
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.18558672283086242     
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.18558672283086242     
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.18558672283086242     
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.18558672283086242     
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.18558672283086242     
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.18558672283086242     
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.18558672283086242     
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.18558672283086242     
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.18558672283086242     
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.18558672283086242     
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.18558672283086242     
 Born           1   1.0622786992962872E-002
 Born           2   1.5182042139155473E-005
 end RHOVAL
 [energyloop] Energy ie=          76
 call CALCTMAT
 Born           0   5.9104023788420985     
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0750280219724606E-002
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0750280219724606E-002
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0750280219724606E-002
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0750280219724606E-002
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0750280219724606E-002
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0750280219724606E-002
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0750280219724606E-002
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0750280219724606E-002
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0750280219724606E-002
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0750280219724606E-002
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0750280219724606E-002
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0750280219724606E-002
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   217.36389958562592     
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.18399084044607958     
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.18399084044607958     
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.18399084044607958     
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.18399084044607958     
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.18399084044607958     
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.18399084044607958     
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.18399084044607958     
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.18399084044607958     
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.18399084044607958     
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.18399084044607958     
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.18399084044607958     
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.18399084044607958     
 Born           1   1.0734897999711715E-002
 Born           2   1.5382258410040205E-005
 end RHOVAL
 [energyloop] Energy ie=          77
 call CALCTMAT
 Born           0   5.3427965473957464     
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0849888869391845E-002
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0849888869391845E-002
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0849888869391845E-002
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0849888869391845E-002
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0849888869391845E-002
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0849888869391845E-002
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0849888869391845E-002
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0849888869391845E-002
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0849888869391845E-002
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0849888869391845E-002
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0849888869391845E-002
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0849888869391845E-002
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   214.07076615275020     
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.18244307437173138     
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.18244307437173138     
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.18244307437173138     
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.18244307437173138     
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.18244307437173138     
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.18244307437173138     
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.18244307437173138     
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.18244307437173138     
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.18244307437173138     
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.18244307437173138     
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.18244307437173138     
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.18244307437173138     
 Born           1   1.0834327659767823E-002
 Born           2   1.5561246433880415E-005
 end RHOVAL
 [energyloop] Energy ie=          78
 call CALCTMAT
 Born           0   4.8303041654165435     
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0938036203751181E-002
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0938036203751181E-002
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0938036203751181E-002
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0938036203751181E-002
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0938036203751181E-002
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0938036203751181E-002
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0938036203751181E-002
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0938036203751181E-002
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0938036203751181E-002
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0938036203751181E-002
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0938036203751181E-002
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0938036203751181E-002
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   210.72452341171734     
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.18094114982662537     
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.18094114982662537     
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.18094114982662537     
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.18094114982662537     
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.18094114982662537     
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.18094114982662537     
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.18094114982662537     
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.18094114982662537     
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.18094114982662537     
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.18094114982662537     
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.18094114982662537     
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.18094114982662537     
 Born           1   1.0922315151582587E-002
 Born           2   1.5721087714357317E-005
 end RHOVAL
 [energyloop] Energy ie=          79
 call CALCTMAT
 Born           0   4.3661863814632840     
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1015811201888060E-002
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1015811201888060E-002
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1015811201888060E-002
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1015811201888060E-002
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1015811201888060E-002
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1015811201888060E-002
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1015811201888060E-002
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1015811201888060E-002
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1015811201888060E-002
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1015811201888060E-002
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1015811201888060E-002
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1015811201888060E-002
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   209.63272974564430     
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.17948293891259204     
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.17948293891259204     
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.17948293891259204     
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.17948293891259204     
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.17948293891259204     
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.17948293891259204     
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.17948293891259204     
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.17948293891259204     
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.17948293891259204     
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.17948293891259204     
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.17948293891259204     
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.17948293891259204     
 Born           1   1.0999947628914146E-002
 Born           2   1.5863607507546856E-005
 end RHOVAL
 [energyloop] Energy ie=          80
 call CALCTMAT
 Born           0   3.9446988620809589     
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1084173045925537E-002
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1084173045925537E-002
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1084173045925537E-002
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1084173045925537E-002
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1084173045925537E-002
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1084173045925537E-002
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1084173045925537E-002
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1084173045925537E-002
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1084173045925537E-002
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1084173045925537E-002
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1084173045925537E-002
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1084173045925537E-002
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   213.26968841257840     
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.17806644866298638     
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.17806644866298638     
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.17806644866298638     
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.17806644866298638     
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.17806644866298638     
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.17806644866298638     
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.17806644866298638     
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.17806644866298638     
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.17806644866298638     
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.17806644866298638     
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.17806644866298638     
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.17806644866298638     
 Born           1   1.1068182666886419E-002
 Born           2   1.5990412772783345E-005
 end RHOVAL
 [energyloop] Energy ie=          81
 call CALCTMAT
 Born           0   3.8427718404840925     
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1143969745679928E-002
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1143969745679928E-002
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1143969745679928E-002
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1143969745679928E-002
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1143969745679928E-002
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1143969745679928E-002
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1143969745679928E-002
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1143969745679928E-002
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1143969745679928E-002
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1143969745679928E-002
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1143969745679928E-002
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1143969745679928E-002
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   216.53395072761018     
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.17668981025707342     
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.17668981025707342     
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.17668981025707342     
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.17668981025707342     
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.17668981025707342     
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.17668981025707342     
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.17668981025707342     
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.17668981025707342     
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.17668981025707342     
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.17668981025707342     
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.17668981025707342     
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.17668981025707342     
 Born           1   1.1127866855190880E-002
 Born           2   1.6102923567517503E-005
 end RHOVAL
 [energyloop] Energy ie=          82
 call CALCTMAT
 Born           0   3.8037718552840114     
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195953654497864E-002
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195953654497864E-002
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195953654497864E-002
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195953654497864E-002
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195953654497864E-002
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195953654497864E-002
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195953654497864E-002
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195953654497864E-002
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195953654497864E-002
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195953654497864E-002
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195953654497864E-002
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1195953654497864E-002
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   219.51173726684027     
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.17535126926837258     
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.17535126926837258     
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.17535126926837258     
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.17535126926837258     
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.17535126926837258     
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.17535126926837258     
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.17535126926837258     
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.17535126926837258     
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.17535126926837258     
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.17535126926837258     
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.17535126926837258     
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.17535126926837258     
 Born           1   1.1179751287861375E-002
 Born           2   1.6202399211798176E-005
 end RHOVAL
 [energyloop] Energy ie=          83
 call CALCTMAT
 Born           0   3.7641158833134885     
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1240794464610720E-002
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1240794464610720E-002
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1240794464610720E-002
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1240794464610720E-002
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1240794464610720E-002
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1240794464610720E-002
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1240794464610720E-002
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1240794464610720E-002
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1240794464610720E-002
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1240794464610720E-002
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1240794464610720E-002
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1240794464610720E-002
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   222.23294738776724     
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.17404917683193627     
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.17404917683193627     
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.17404917683193627     
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.17404917683193627     
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.17404917683193627     
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.17404917683193627     
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.17404917683193627     
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.17404917683193627     
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.17404917683193627     
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.17404917683193627     
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.17404917683193627     
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.17404917683193627     
 Born           1   1.1224504536556873E-002
 Born           2   1.6289960227206029E-005
 end RHOVAL
 [energyloop] Energy ie=          84
 call CALCTMAT
 Born           0   3.7238807646380527     
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1279090146481202E-002
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1279090146481202E-002
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1279090146481202E-002
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1279090146481202E-002
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1279090146481202E-002
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1279090146481202E-002
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1279090146481202E-002
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1279090146481202E-002
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1279090146481202E-002
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1279090146481202E-002
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1279090146481202E-002
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1279090146481202E-002
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   224.45527295216627     
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.17278198163005470     
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.17278198163005470     
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.17278198163005470     
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.17278198163005470     
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.17278198163005470     
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.17278198163005470     
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.17278198163005470     
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.17278198163005470     
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.17278198163005470     
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.17278198163005470     
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.17278198163005470     
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.17278198163005470     
 Born           1   1.1262723571639738E-002
 Born           2   1.6366606691941418E-005
 end RHOVAL
 [energyloop] Energy ie=          85
 call CALCTMAT
 Born           0   3.6831396834175303     
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1311376201520833E-002
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1311376201520833E-002
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1311376201520833E-002
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1311376201520833E-002
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1311376201520833E-002
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1311376201520833E-002
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1311376201520833E-002
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1311376201520833E-002
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1311376201520833E-002
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1311376201520833E-002
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1311376201520833E-002
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1311376201520833E-002
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   226.49052766614227     
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.17154822260832939     
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.17154822260832939     
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.17154822260832939     
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.17154822260832939     
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.17154822260832939     
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.17154822260832939     
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.17154822260832939     
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.17154822260832939     
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.17154822260832939     
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.17154822260832939     
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.17154822260832939     
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.17154822260832939     
 Born           1   1.1294942999249361E-002
 Born           2   1.6433233880031163E-005
 end RHOVAL
 [energyloop] Energy ie=          86
 call CALCTMAT
 Born           0   3.6419622239776892     
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1338133523621280E-002
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1338133523621280E-002
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1338133523621280E-002
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1338133523621280E-002
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1338133523621280E-002
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1338133523621280E-002
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1338133523621280E-002
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1338133523621280E-002
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1338133523621280E-002
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1338133523621280E-002
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1338133523621280E-002
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1338133523621280E-002
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   228.33711639050387     
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.17034652234482128     
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.17034652234482128     
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.17034652234482128     
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.17034652234482128     
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.17034652234482128     
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.17034652234482128     
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.17034652234482128     
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.17034652234482128     
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.17034652234482128     
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.17034652234482128     
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.17034652234482128     
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.17034652234482128     
 Born           1   1.1321642909610930E-002
 Born           2   1.6490645437048205E-005
 end RHOVAL
 [energyloop] Energy ie=          87
 call CALCTMAT
 Born           0   3.6004144366161794     
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1359795107281032E-002
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1359795107281032E-002
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1359795107281032E-002
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1359795107281032E-002
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1359795107281032E-002
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1359795107281032E-002
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1359795107281032E-002
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1359795107281032E-002
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1359795107281032E-002
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1359795107281032E-002
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1359795107281032E-002
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1359795107281032E-002
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   229.96444860588463     
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.16917558100423760     
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.16917558100423760     
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.16917558100423760     
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.16917558100423760     
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.16917558100423760     
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.16917558100423760     
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.16917558100423760     
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.16917558100423760     
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.16917558100423760     
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.16917558100423760     
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.16917558100423760     
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.16917558100423760     
 Born           1   1.1343255573890149E-002
 Born           2   1.6539564682581153E-005
 end RHOVAL
 [energyloop] Energy ie=          88
 call CALCTMAT
 Born           0   3.5585589119527752     
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376751794797028E-002
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376751794797028E-002
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376751794797028E-002
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376751794797028E-002
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376751794797028E-002
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376751794797028E-002
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376751794797028E-002
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376751794797028E-002
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376751794797028E-002
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376751794797028E-002
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376751794797028E-002
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1376751794797028E-002
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   231.48319433077586     
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.16803417081718330     
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.16803417081718330     
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.16803417081718330     
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.16803417081718330     
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.16803417081718330     
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.16803417081718330     
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.16803417081718330     
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.16803417081718330     
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.16803417081718330     
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.16803417081718330     
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.16803417081718330     
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.16803417081718330     
 Born           1   1.1360171181668523E-002
 Born           2   1.6580644337340218E-005
 end RHOVAL
 [energyloop] Energy ie=          89
 call CALCTMAT
 Born           0   3.5164548626730254     
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389357219194422E-002
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389357219194422E-002
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389357219194422E-002
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389357219194422E-002
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389357219194422E-002
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389357219194422E-002
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389357219194422E-002
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389357219194422E-002
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389357219194422E-002
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389357219194422E-002
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389357219194422E-002
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389357219194422E-002
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   232.64897672322087     
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.16692113103146711     
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.16692113103146711     
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.16692113103146711     
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.16692113103146711     
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.16692113103146711     
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.16692113103146711     
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.16692113103146711     
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.16692113103146711     
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.16692113103146711     
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.16692113103146711     
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.16692113103146711     
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.16692113103146711     
 Born           1   1.1372742775630666E-002
 Born           2   1.6614474692563842E-005
 end RHOVAL
 [energyloop] Energy ie=          90
 call CALCTMAT
 Born           0   3.4741582115679215     
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397932071061963E-002
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397932071061963E-002
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397932071061963E-002
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397932071061963E-002
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397932071061963E-002
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397932071061963E-002
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397932071061963E-002
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397932071061963E-002
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397932071061963E-002
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397932071061963E-002
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397932071061963E-002
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397932071061963E-002
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   233.79499436067425     
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.16583536328853971     
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.16583536328853971     
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.16583536328853971     
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.16583536328853971     
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.16583536328853971     
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.16583536328853971     
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.16583536328853971     
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.16583536328853971     
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.16583536328853971     
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.16583536328853971     
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.16583536328853971     
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.16583536328853971     
 Born           1   1.1381290511221479E-002
 Born           2   1.6641590928879260E-005
 end RHOVAL
 [energyloop] Energy ie=          91
 call CALCTMAT
 Born           0   3.4317216848367589     
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402767794524460E-002
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402767794524460E-002
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402767794524460E-002
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402767794524460E-002
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402767794524460E-002
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402767794524460E-002
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402767794524460E-002
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402767794524460E-002
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402767794524460E-002
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402767794524460E-002
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402767794524460E-002
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402767794524460E-002
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   234.54131534368534     
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.16477582738343005     
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.16477582738343005     
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.16477582738343005     
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.16477582738343005     
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.16477582738343005     
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.16477582738343005     
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.16477582738343005     
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.16477582738343005     
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.16477582738343005     
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.16477582738343005     
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.16477582738343005     
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.16477582738343005     
 Born           1   1.1386105346388517E-002
 Born           2   1.6662479208026424E-005
 end RHOVAL
 [energyloop] Energy ie=          92
 call CALCTMAT
 Born           0   3.3891949096889018     
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1404129799570466E-002
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1404129799570466E-002
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1404129799570466E-002
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1404129799570466E-002
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1404129799570466E-002
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1404129799570466E-002
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1404129799570466E-002
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1404129799570466E-002
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1404129799570466E-002
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1404129799570466E-002
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1404129799570466E-002
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1404129799570466E-002
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   235.28142410836779     
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.16374153737117925     
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.16374153737117925     
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.16374153737117925     
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.16374153737117925     
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.16374153737117925     
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.16374153737117925     
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.16374153737117925     
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.16374153737117925     
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.16374153737117925     
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.16374153737117925     
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.16374153737117925     
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.16374153737117925     
 Born           1   1.1387452248495277E-002
 Born           2   1.6677582139964333E-005
 end RHOVAL
 [energyloop] Energy ie=          93
 call CALCTMAT
 Born           0   3.3466245153336880     
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402260262748969E-002
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402260262748969E-002
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402260262748969E-002
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402260262748969E-002
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402260262748969E-002
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402260262748969E-002
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402260262748969E-002
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402260262748969E-002
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402260262748969E-002
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402260262748969E-002
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402260262748969E-002
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1402260262748969E-002
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   235.84943705368426     
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.16273155798683184     
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.16273155798683184     
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.16273155798683184     
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.16273155798683184     
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.16273155798683184     
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.16273155798683184     
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.16273155798683184     
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.16273155798683184     
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.16273155798683184     
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.16273155798683184     
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.16273155798683184     
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.16273155798683184     
 Born           1   1.1385572990360764E-002
 Born           2   1.6687303445449857E-005
 end RHOVAL
 [energyloop] Energy ie=          94
 call CALCTMAT
 Born           0   3.3040542365337418     
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397380576295775E-002
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397380576295775E-002
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397380576295775E-002
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397380576295775E-002
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397380576295775E-002
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397380576295775E-002
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397380576295775E-002
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397380576295775E-002
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397380576295775E-002
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397380576295775E-002
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397380576295775E-002
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1397380576295775E-002
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   236.34735760746034     
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.16174500134959302     
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.16174500134959302     
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.16174500134959302     
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.16174500134959302     
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.16174500134959302     
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.16174500134959302     
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.16174500134959302     
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.16174500134959302     
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.16174500134959302     
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.16174500134959302     
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.16174500134959302     
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.16174500134959302     
 Born           1   1.1380688595285071E-002
 Born           2   1.6692012078674075E-005
 end RHOVAL
 [energyloop] Energy ie=          95
 call CALCTMAT
 Born           0   3.2615250189537202     
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389693496423440E-002
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389693496423440E-002
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389693496423440E-002
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389693496423440E-002
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389693496423440E-002
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389693496423440E-002
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389693496423440E-002
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389693496423440E-002
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389693496423440E-002
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389693496423440E-002
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389693496423440E-002
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1389693496423440E-002
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   236.78759923336420     
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.16078102392490656     
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.16078102392490656     
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.16078102392490656     
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.16078102392490656     
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.16078102392490656     
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.16078102392490656     
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.16078102392490656     
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.16078102392490656     
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.16078102392490656     
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.16078102392490656     
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.16078102392490656     
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.16078102392490656     
 Born           1   1.1373001481690775E-002
 Born           2   1.6692045815371329E-005
 end RHOVAL
 [energyloop] Energy ie=          96
 call CALCTMAT
 Born           0   3.2190751256027572     
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1379385032392145E-002
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1379385032392145E-002
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1379385032392145E-002
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1379385032392145E-002
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1379385032392145E-002
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1379385032392145E-002
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1379385032392145E-002
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1379385032392145E-002
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1379385032392145E-002
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1379385032392145E-002
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1379385032392145E-002
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1379385032392145E-002
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   236.92987889964263     
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.15983882372094421     
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.15983882372094421     
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.15983882372094421     
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.15983882372094421     
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.15983882372094421     
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.15983882372094421     
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.15983882372094421     
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.15983882372094421     
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.15983882372094421     
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.15983882372094421     
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.15983882372094421     
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.15983882372094421     
 Born           1   1.1362697349042205E-002
 Born           2   1.6687714434325354E-005
 end RHOVAL
10.11.2023 12:21:20:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:21:20:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.90139681
          p =  1.23312104
          d =  9.95521484
          ns   9.95521484
          -------------------
          TOT 12.07884380
   ==========================
      2   s =  0.90139681
          p =  1.23312105
          d =  9.95521484
          ns   9.95521484
          -------------------
          TOT 12.07884381
   ==========================
      3   s =  0.90139681
          p =  1.23312105
          d =  9.95521484
          ns   9.95521484
          -------------------
          TOT 12.07884381
   ==========================
      4   s =  0.90139681
          p =  1.23312105
          d =  9.95521484
          ns   9.95521484
          -------------------
          TOT 12.07884381
   ==========================
      5   s =  0.90139681
          p =  1.23312105
          d =  9.95521484
          ns   9.95521484
          -------------------
          TOT 12.07884381
   ==========================
      6   s =  0.90139681
          p =  1.23312105
          d =  9.95521484
          ns   9.95521484
          -------------------
          TOT 12.07884381
   ==========================
      7   s =  0.90139681
          p =  1.23312105
          d =  9.95521484
          ns   9.95521484
          -------------------
          TOT 12.07884381
   ==========================
      8   s =  0.90139681
          p =  1.23312105
          d =  9.95521484
          ns   9.95521484
          -------------------
          TOT 12.07884381
   ==========================
      9   s =  0.90139681
          p =  1.23312105
          d =  9.95521484
          ns   9.95521484
          -------------------
          TOT 12.07884381
   ==========================
     10   s =  0.90139681
          p =  1.23312105
          d =  9.95521484
          ns   9.95521484
          -------------------
          TOT 12.07884381
   ==========================
     11   s =  0.90139681
          p =  1.23312105
          d =  9.95521484
          ns   9.95521484
          -------------------
          TOT 12.07884381
   ==========================
     12   s =  0.90139681
          p =  1.23312105
          d =  9.95521484
          ns   9.95521484
          -------------------
          TOT 12.07884381
   ==========================
     13   s =  0.90139681
          p =  1.23312105
          d =  9.95521484
          ns   9.95521484
          -------------------
          TOT 12.07884381

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

10.11.2023 12:21:20:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:21:20:  >>>>>>>>>>>>>>>>>>>>> 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 12:21:20:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:20:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   30.078844
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     1.078844

  Atom    2 charge in wigner seitz cell =   30.078844
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     1.078844

  Atom    3 charge in wigner seitz cell =   30.078844
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     1.078844

  Atom    4 charge in wigner seitz cell =   30.078844
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     1.078844

  Atom    5 charge in wigner seitz cell =   30.078844
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     1.078844

  Atom    6 charge in wigner seitz cell =   30.078844
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     1.078844

  Atom    7 charge in wigner seitz cell =   30.078844
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     1.078844

  Atom    8 charge in wigner seitz cell =   30.078844
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     1.078844

  Atom    9 charge in wigner seitz cell =   30.078844
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     1.078844

  Atom   10 charge in wigner seitz cell =   30.078844
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     1.078844

  Atom   11 charge in wigner seitz cell =   30.078844
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     1.078844

  Atom   12 charge in wigner seitz cell =   30.078844
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     1.078844

  Atom   13 charge in wigner seitz cell =   30.078844
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     1.078844

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:21:20:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:20:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:21:20:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:20:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:21:20:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:20:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:21:20:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:21:20:  >>>>>>>>>>>>>>>>>>>>> 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 12:21:21:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:21:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:21:21:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:21:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:21:21:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:21:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  6.0522D+01
      rms-error non spherical contribution for atom   1 :v+ + v- =  8.4334D+00
      rms-error for atom  2 :v+ + v- =  4.6707D+01
      rms-error non spherical contribution for atom   2 :v+ + v- =  9.0373D+00
      rms-error for atom  3 :v+ + v- =  4.6707D+01
      rms-error non spherical contribution for atom   3 :v+ + v- =  9.0373D+00
      rms-error for atom  4 :v+ + v- =  4.6707D+01
      rms-error non spherical contribution for atom   4 :v+ + v- =  9.0373D+00
      rms-error for atom  5 :v+ + v- =  4.6707D+01
      rms-error non spherical contribution for atom   5 :v+ + v- =  9.0373D+00
      rms-error for atom  6 :v+ + v- =  4.6707D+01
      rms-error non spherical contribution for atom   6 :v+ + v- =  9.0373D+00
      rms-error for atom  7 :v+ + v- =  4.6707D+01
      rms-error non spherical contribution for atom   7 :v+ + v- =  9.0373D+00
      rms-error for atom  8 :v+ + v- =  4.6707D+01
      rms-error non spherical contribution for atom   8 :v+ + v- =  9.0373D+00
      rms-error for atom  9 :v+ + v- =  4.6707D+01
      rms-error non spherical contribution for atom   9 :v+ + v- =  9.0373D+00
      rms-error for atom 10 :v+ + v- =  4.6707D+01
      rms-error non spherical contribution for atom  10 :v+ + v- =  9.0373D+00
      rms-error for atom 11 :v+ + v- =  4.6707D+01
      rms-error non spherical contribution for atom  11 :v+ + v- =  9.0373D+00
      rms-error for atom 12 :v+ + v- =  4.6707D+01
      rms-error non spherical contribution for atom  12 :v+ + v- =  9.0373D+00
      rms-error for atom 13 :v+ + v- =  4.6707D+01
      rms-error non spherical contribution for atom  13 :v+ + v- =  9.0373D+00
      ITERATION   1 average rms-error : v+ + v- =  4.8748D+01
10.11.2023 12:21:21:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:21:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   6.4310632990852836E-017
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.9122950296330868E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   3.8544183995027486E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   3.0442916199657492E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.3250830454607629E-018
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.7172667168065403E-014
 cutting pot. ispin           1 iatom           1 ilm           8 rms   2.3414565003715345E-018
 cutting pot. ispin           1 iatom           1 ilm           9 rms   7.5806719657363694E-017
 cutting pot. ispin           1 iatom           1 ilm          10 rms   6.9343099032468993E-018
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.8860091088139565E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   5.4328059582427398E-018
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.4262003759237107E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.9360630945059255E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   9.4207726513442792E-018
 cutting pot. ispin           1 iatom           1 ilm          16 rms   3.8569405277496158E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.1965368007312649E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.8032115882202933E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   4.8401097765217344E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.5127526450650328E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.6824476732588908E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.6198520451426387E-017
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.5486943226665916E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   4.1766348853860992E-017
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.9064367988882875E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   3.3506874116753363E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.6442067726145981E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.6990658327900124E-018
 cutting pot. ispin           1 iatom           2 ilm          13 rms   6.4983780959918675E-018
 cutting pot. ispin           1 iatom           2 ilm          15 rms   5.5991712055869540E-019
 cutting pot. ispin           1 iatom           2 ilm          17 rms   8.8424424113109400E-018
 cutting pot. ispin           1 iatom           2 ilm          18 rms   2.8614510365228877E-018
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.3082270879254621E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.5090049498331234E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.5386147733274064E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   4.7306719899752392E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.4511796149111839E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.8362296967802225E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.8312018235352063E-017
 cutting pot. ispin           1 iatom           3 ilm          10 rms   1.3260109536569998E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.7238193445677798E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   9.4963281932447302E-018
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.4062339688277055E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.1251168288415738E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   3.6488066711653915E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.0183341998674286E-018
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.6591101553599734E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.1879975000727337E-017
 cutting pot. ispin           1 iatom           4 ilm           8 rms   3.4862644099690687E-017
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.1377360538199756E-018
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.4136949071909633E-017
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.6810969436320032E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   6.5314354332654304E-019
 cutting pot. ispin           1 iatom           4 ilm          19 rms   8.7816930489542645E-018
 cutting pot. ispin           1 iatom           4 ilm          22 rms   6.2624282414229276E-018
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.3482292731692176E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.0448356895277259E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   5.3773188486756273E-018
 cutting pot. ispin           1 iatom           5 ilm           6 rms   4.5611495896235729E-018
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.3531697934508043E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.5370903040181945E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.6174824209753621E-017
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.0704954252989099E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   2.6047085186827871E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.5240904604788478E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.0895232100562813E-018
 cutting pot. ispin           1 iatom           6 ilm           3 rms   7.3119094428413866E-017
 cutting pot. ispin           1 iatom           6 ilm           6 rms   5.0717218398169504E-018
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.0113386942787323E-018
 cutting pot. ispin           1 iatom           6 ilm           9 rms   6.3567217101435439E-018
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.3902599180394190E-018
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.1671149819353771E-017
 cutting pot. ispin           1 iatom           6 ilm          15 rms   8.3489019328808832E-018
 cutting pot. ispin           1 iatom           6 ilm          17 rms   8.7931459595016165E-018
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.5253332109682635E-018
 cutting pot. ispin           1 iatom           6 ilm          20 rms   9.7830605439667369E-019
 cutting pot. ispin           1 iatom           6 ilm          22 rms   2.9403226105058896E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.2106926625221862E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.4070916123367843E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.5089149628341911E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   4.5041539292618115E-018
 cutting pot. ispin           1 iatom           7 ilm           8 rms   3.1684763682063382E-017
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.6790157272787249E-018
 cutting pot. ispin           1 iatom           7 ilm          14 rms   3.7694811056245816E-018
 cutting pot. ispin           1 iatom           7 ilm          16 rms   4.7025158589862060E-018
 cutting pot. ispin           1 iatom           7 ilm          17 rms   8.0215255866732498E-019
 cutting pot. ispin           1 iatom           7 ilm          19 rms   4.7615551457623290E-018
 cutting pot. ispin           1 iatom           7 ilm          22 rms   5.7495923594002882E-018
 cutting pot. ispin           1 iatom           7 ilm          24 rms   3.4294635062504333E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.2853713685819557E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   3.1976790586110966E-017
 cutting pot. ispin           1 iatom           8 ilm           8 rms   3.0740705226258556E-017
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.9961295084851539E-018
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.0778228496496030E-017
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.3899442797093547E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   5.5128043421915795E-019
 cutting pot. ispin           1 iatom           8 ilm          19 rms   7.0219564072046760E-018
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.9875516628377465E-018
 cutting pot. ispin           1 iatom           8 ilm          24 rms   4.7732018472957202E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   6.1504701278267196E-017
 cutting pot. ispin           1 iatom           9 ilm           6 rms   4.4485279146659477E-018
 cutting pot. ispin           1 iatom           9 ilm           8 rms   7.0395222479874638E-018
 cutting pot. ispin           1 iatom           9 ilm           9 rms   4.2922616682170045E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.8438905588814584E-018
 cutting pot. ispin           1 iatom           9 ilm          13 rms   8.5730874671825900E-018
 cutting pot. ispin           1 iatom           9 ilm          15 rms   9.8343399963064214E-018
 cutting pot. ispin           1 iatom           9 ilm          17 rms   1.0643888291255232E-017
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.5160540379130908E-018
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.2180972970586800E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.9180242888206814E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   2.3557212430076812E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   2.1088598098847964E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.9886955816674649E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   8.0144327618788614E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   3.6726116368878279E-018
 cutting pot. ispin           1 iatom          10 ilm          10 rms   2.5459490627920678E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   4.1894573271874415E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   3.0658597313195299E-017
 cutting pot. ispin           1 iatom          10 ilm          17 rms   4.6582050958422268E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.8151853150884153E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.1869916324320540E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.1393963058003395E-018
 cutting pot. ispin           1 iatom          11 ilm           4 rms   4.4036092322849766E-018
 cutting pot. ispin           1 iatom          11 ilm           5 rms   5.5828591578905959E-017
 cutting pot. ispin           1 iatom          11 ilm           8 rms   3.9688218228810827E-017
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.4250882666301102E-018
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.0655711965665368E-017
 cutting pot. ispin           1 iatom          11 ilm          16 rms   6.4439282248422633E-018
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.7140595674273554E-018
 cutting pot. ispin           1 iatom          11 ilm          19 rms   6.8664114246940820E-018
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.9985589946276376E-018
 cutting pot. ispin           1 iatom          11 ilm          24 rms   5.0240634542015826E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.2884830746089103E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   4.6861334259774926E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   3.5468352831760557E-018
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.1586020609486087E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.4846341107780053E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.1288742509812968E-017
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.8485901258647388E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.6316833030621277E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   6.6319790705007865E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.7131454938998712E-018
 cutting pot. ispin           1 iatom          13 ilm           3 rms   6.4641138433290521E-017
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.8490146110216076E-018
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.3224118096387861E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   4.4522169021106080E-018
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.4419725629268696E-018
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.0528204881208493E-017
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.0424751629991525E-019
 cutting pot. ispin           1 iatom          13 ilm          17 rms   7.7662705179931082E-018
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.6910070575472252E-018
 cutting pot. ispin           1 iatom          13 ilm          20 rms   2.6784894297595856E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.5474784464834325E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.0124821169432404E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   2.6371449978901738E-018
10.11.2023 12:21:21:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:21:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:21:21:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:21:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

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

       valence  contribution :  s =    -0.53247247 p =    -0.49342121
                                d =    -5.56529862
                                ns      0.00427583
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1909.06730364
                                   band energy per atom :   -6.5869164717

     coulomb  contribution :   0   1525.57603331  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.47890790
     --------------------------------------------------------------------
     tot. coulomb contribution :   1525.09712541

     ex.-cor. contribution :   0   -132.48227912  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00613178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -132.47614734

     eff. pot. contribution     :  -2748.83916136
     total double counting contribution                 :  -1356.21818329

   Total contribution of atom  1 = -3265.28548693
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.53247248 p =    -0.49342121
                                d =    -5.56529862
                                ns      0.00427583
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1909.06730364
                                   band energy per atom :   -6.5869164748

     coulomb  contribution :   0   1514.36850356  1     -0.00000003
                               2     -0.00000000  3      0.00000000
                               4     -0.37504032
     --------------------------------------------------------------------
     tot. coulomb contribution :   1513.99346322

     ex.-cor. contribution :   0   -132.48227913  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00613178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -132.47614735

     eff. pot. contribution     :  -2748.83916158
     total double counting contribution                 :  -1367.32184571

   Total contribution of atom  2 = -3276.38914936
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.53247248 p =    -0.49342121
                                d =    -5.56529862
                                ns      0.00427583
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1909.06730364
                                   band energy per atom :   -6.5869164748

     coulomb  contribution :   0   1514.36850356  1     -0.00000003
                               2     -0.00000000  3      0.00000000
                               4     -0.37504032
     --------------------------------------------------------------------
     tot. coulomb contribution :   1513.99346322

     ex.-cor. contribution :   0   -132.48227913  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00613178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -132.47614735

     eff. pot. contribution     :  -2748.83916158
     total double counting contribution                 :  -1367.32184571

   Total contribution of atom  3 = -3276.38914936
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.53247248 p =    -0.49342121
                                d =    -5.56529862
                                ns      0.00427583
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1909.06730364
                                   band energy per atom :   -6.5869164748

     coulomb  contribution :   0   1514.36850356  1     -0.00000003
                               2     -0.00000000  3      0.00000000
                               4     -0.37504032
     --------------------------------------------------------------------
     tot. coulomb contribution :   1513.99346322

     ex.-cor. contribution :   0   -132.48227913  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00613178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -132.47614735

     eff. pot. contribution     :  -2748.83916158
     total double counting contribution                 :  -1367.32184571

   Total contribution of atom  4 = -3276.38914936
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.53247248 p =    -0.49342121
                                d =    -5.56529862
                                ns      0.00427583
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1909.06730364
                                   band energy per atom :   -6.5869164748

     coulomb  contribution :   0   1514.36850356  1     -0.00000003
                               2     -0.00000000  3      0.00000000
                               4     -0.37504032
     --------------------------------------------------------------------
     tot. coulomb contribution :   1513.99346322

     ex.-cor. contribution :   0   -132.48227913  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00613178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -132.47614735

     eff. pot. contribution     :  -2748.83916158
     total double counting contribution                 :  -1367.32184571

   Total contribution of atom  5 = -3276.38914936
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.53247248 p =    -0.49342121
                                d =    -5.56529862
                                ns      0.00427583
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1909.06730364
                                   band energy per atom :   -6.5869164748

     coulomb  contribution :   0   1514.36850356  1     -0.00000003
                               2     -0.00000000  3      0.00000000
                               4     -0.37504032
     --------------------------------------------------------------------
     tot. coulomb contribution :   1513.99346322

     ex.-cor. contribution :   0   -132.48227913  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00613178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -132.47614735

     eff. pot. contribution     :  -2748.83916158
     total double counting contribution                 :  -1367.32184571

   Total contribution of atom  6 = -3276.38914936
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.53247248 p =    -0.49342121
                                d =    -5.56529862
                                ns      0.00427583
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1909.06730364
                                   band energy per atom :   -6.5869164748

     coulomb  contribution :   0   1514.36850356  1     -0.00000003
                               2     -0.00000000  3      0.00000000
                               4     -0.37504032
     --------------------------------------------------------------------
     tot. coulomb contribution :   1513.99346322

     ex.-cor. contribution :   0   -132.48227913  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00613178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -132.47614735

     eff. pot. contribution     :  -2748.83916158
     total double counting contribution                 :  -1367.32184571

   Total contribution of atom  7 = -3276.38914936
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.53247248 p =    -0.49342121
                                d =    -5.56529862
                                ns      0.00427583
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1909.06730364
                                   band energy per atom :   -6.5869164748

     coulomb  contribution :   0   1514.36850356  1     -0.00000003
                               2     -0.00000000  3      0.00000000
                               4     -0.37504032
     --------------------------------------------------------------------
     tot. coulomb contribution :   1513.99346322

     ex.-cor. contribution :   0   -132.48227913  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00613178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -132.47614735

     eff. pot. contribution     :  -2748.83916158
     total double counting contribution                 :  -1367.32184571

   Total contribution of atom  8 = -3276.38914936
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.53247248 p =    -0.49342121
                                d =    -5.56529862
                                ns      0.00427583
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1909.06730364
                                   band energy per atom :   -6.5869164748

     coulomb  contribution :   0   1514.36850356  1     -0.00000003
                               2     -0.00000000  3      0.00000000
                               4     -0.37504032
     --------------------------------------------------------------------
     tot. coulomb contribution :   1513.99346322

     ex.-cor. contribution :   0   -132.48227913  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00613178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -132.47614735

     eff. pot. contribution     :  -2748.83916158
     total double counting contribution                 :  -1367.32184571

   Total contribution of atom  9 = -3276.38914936
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.53247248 p =    -0.49342121
                                d =    -5.56529862
                                ns      0.00427583
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1909.06730364
                                   band energy per atom :   -6.5869164748

     coulomb  contribution :   0   1514.36850356  1     -0.00000003
                               2     -0.00000000  3      0.00000000
                               4     -0.37504032
     --------------------------------------------------------------------
     tot. coulomb contribution :   1513.99346322

     ex.-cor. contribution :   0   -132.48227913  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00613178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -132.47614735

     eff. pot. contribution     :  -2748.83916158
     total double counting contribution                 :  -1367.32184571

   Total contribution of atom 10 = -3276.38914936
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.53247248 p =    -0.49342121
                                d =    -5.56529862
                                ns      0.00427583
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1909.06730364
                                   band energy per atom :   -6.5869164748

     coulomb  contribution :   0   1514.36850356  1     -0.00000003
                               2     -0.00000000  3      0.00000000
                               4     -0.37504032
     --------------------------------------------------------------------
     tot. coulomb contribution :   1513.99346322

     ex.-cor. contribution :   0   -132.48227913  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00613178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -132.47614735

     eff. pot. contribution     :  -2748.83916158
     total double counting contribution                 :  -1367.32184571

   Total contribution of atom 11 = -3276.38914936
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.53247248 p =    -0.49342121
                                d =    -5.56529862
                                ns      0.00427583
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1909.06730364
                                   band energy per atom :   -6.5869164748

     coulomb  contribution :   0   1514.36850356  1     -0.00000003
                               2     -0.00000000  3      0.00000000
                               4     -0.37504032
     --------------------------------------------------------------------
     tot. coulomb contribution :   1513.99346322

     ex.-cor. contribution :   0   -132.48227913  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00613178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -132.47614735

     eff. pot. contribution     :  -2748.83916158
     total double counting contribution                 :  -1367.32184571

   Total contribution of atom 12 = -3276.38914936
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614364 p =  -431.33424353

       valence  contribution :  s =    -0.53247248 p =    -0.49342121
                                d =    -5.56529862
                                ns      0.00427583
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1909.06730364
                                   band energy per atom :   -6.5869164748

     coulomb  contribution :   0   1514.36850356  1     -0.00000003
                               2     -0.00000000  3      0.00000000
                               4     -0.37504032
     --------------------------------------------------------------------
     tot. coulomb contribution :   1513.99346322

     ex.-cor. contribution :   0   -132.48227913  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00613178
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -132.47614735

     eff. pot. contribution     :  -2748.83916158
     total double counting contribution                 :  -1367.32184571

   Total contribution of atom 13 = -3276.38914936
                                   sum of band energies :  -85.6299141691
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -42581.95527922
                                eV  :  -579361.56713796
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:21:21:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:21:21:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:21:21:  >>>>>>>>>>>>>>>>>>>>> end program >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:21:21:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
