-------------------------------------------------------------
----------------------- !PROPERTIES! ------------------------
-------------------------------------------------------------
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 1
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 1
   prop. index: 1
        SCF Energy:    -3417.2139817502
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                174.9998971704 
   Number of Beta  Electrons                172.9998977177 
   Total number of  Electrons               347.9997948881 
   Exchange energy                         -243.7900926750 
   Correlation energy                       -12.1444786627 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9345713377 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.2139817502 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 1
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4249
     Surface Area:        2150.5682614463
     Dielectric Energy:     -0.0315078552
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 1
     Number of atoms                     : 77
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 88
  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence
  ATOM       NA         ZA         QA         VA         BVA        FA
  0   0     6.0349     6.0000    -0.0349     3.8062     3.8062     0.0000
  1   0     6.0474     6.0000    -0.0474     3.8316     3.8316     0.0000
  2   0     6.0056     6.0000    -0.0056     3.8437     3.8437     0.0000
  3   0     6.1324     6.0000    -0.1324     3.9025     3.9025     0.0000
  4   0     6.0069     6.0000    -0.0069     3.8439     3.8439     0.0000
  5   0     6.0472     6.0000    -0.0472     3.8320     3.8320     0.0000
  6   0     5.9783     6.0000     0.0217     3.7387     3.7387     0.0000
  7   0     5.9092     6.0000     0.0908     3.9687     3.9687     0.0000
  8   0     6.0437     6.0000    -0.0437     3.7795     3.7795     0.0000
  9   0     6.0438     6.0000    -0.0438     3.7792     3.7792     0.0000
 10   0     5.9078     6.0000     0.0922     3.9689     3.9689     0.0000
 11   0     5.9806     6.0000     0.0194     3.7396     3.7396     0.0000
 12   0     5.9069     6.0000     0.0931     3.9689     3.9689     0.0000
 13   0     7.3483     7.0000    -0.3483     3.1930     3.1898     0.0032
 14   0     5.9089     6.0000     0.0911     3.9686     3.9686     0.0000
 15   0     5.9788     6.0000     0.0212     3.7383     3.7383     0.0000
 16   0     5.9080     6.0000     0.0920     3.9687     3.9687     0.0000
 17   0     6.0436     6.0000    -0.0436     3.7801     3.7801     0.0000
 18   0     6.0438     6.0000    -0.0438     3.7796     3.7796     0.0000
 19   0     5.9078     6.0000     0.0922     3.9684     3.9684     0.0000
 20   0     7.3478     7.0000    -0.3478     3.1931     3.1899     0.0032
 21   0     5.9793     6.0000     0.0207     3.7387     3.7387     0.0000
 22   0     5.9089     6.0000     0.0911     3.9687     3.9687     0.0000
 23   0     6.0437     6.0000    -0.0437     3.7795     3.7795     0.0000
 24   0     6.0442     6.0000    -0.0442     3.7796     3.7796     0.0000
 25   0     5.9076     6.0000     0.0924     3.9683     3.9683     0.0000
 26   0     7.3477     7.0000    -0.3477     3.1931     3.1899     0.0032
 27   0     6.1347     6.0000    -0.1347     3.9037     3.9037     0.0000
 28   0     6.0049     6.0000    -0.0049     3.8428     3.8428     0.0000
 29   0     6.0471     6.0000    -0.0471     3.8315     3.8315     0.0000
 30   0     6.0350     6.0000    -0.0350     3.8063     3.8063     0.0000
 31   0     6.0471     6.0000    -0.0471     3.8316     3.8316     0.0000
 32   0     6.0056     6.0000    -0.0056     3.8434     3.8434     0.0000
 33   0     6.1343     6.0000    -0.1343     3.9035     3.9035     0.0000
 34   0     6.0054     6.0000    -0.0054     3.8430     3.8430     0.0000
 35   0     6.0476     6.0000    -0.0476     3.8319     3.8319     0.0000
 36   0     6.0345     6.0000    -0.0345     3.8060     3.8060     0.0000
 37   0     6.0470     6.0000    -0.0470     3.8314     3.8314     0.0000
 38   0     6.0061     6.0000    -0.0061     3.8434     3.8434     0.0000
 39   0     6.0434     6.0000    -0.0434     3.7796     3.7796     0.0000
 40   0     6.0438     6.0000    -0.0438     3.7802     3.7802     0.0000
 41   0     6.1364     6.0000    -0.1364     3.9053     3.9053     0.0000
 42   0     6.0048     6.0000    -0.0048     3.8426     3.8426     0.0000
 43   0     6.0471     6.0000    -0.0471     3.8315     3.8315     0.0000
 44   0     6.0347     6.0000    -0.0347     3.8063     3.8063     0.0000
 45   0     6.0474     6.0000    -0.0474     3.8313     3.8313     0.0000
 46   0     6.0043     6.0000    -0.0043     3.8423     3.8423     0.0000
 47   0     7.3482     7.0000    -0.3482     3.1929     3.1897     0.0032
 48   0     0.9495     1.0000     0.0505     0.9803     0.9803     0.0000
 49   0     0.9505     1.0000     0.0495     0.9802     0.9802     0.0000
 50   0     0.9597     1.0000     0.0403     0.9911     0.9911     0.0000
 51   0     0.9598     1.0000     0.0402     0.9911     0.9911     0.0000
 52   0     0.9504     1.0000     0.0496     0.9802     0.9802     0.0000
 53   0     0.9500     1.0000     0.0500     0.9970     0.9970     0.0000
 54   0     0.9502     1.0000     0.0498     0.9972     0.9972     0.0000
 55   0     0.9503     1.0000     0.0497     0.9972     0.9972     0.0000
 56   0    27.2964    28.0000     0.7036     3.8298     2.2313     1.5985
 57   0     0.9500     1.0000     0.0500     0.9971     0.9971     0.0000
 58   0     0.9499     1.0000     0.0501     0.9971     0.9971     0.0000
 59   0     0.9600     1.0000     0.0400     0.9911     0.9911     0.0000
 60   0     0.9504     1.0000     0.0496     0.9802     0.9802     0.0000
 61   0     0.9496     1.0000     0.0504     0.9803     0.9803     0.0000
 62   0     0.9504     1.0000     0.0496     0.9802     0.9802     0.0000
 63   0     0.9599     1.0000     0.0401     0.9911     0.9911     0.0000
 64   0     0.9597     1.0000     0.0403     0.9911     0.9911     0.0000
 65   0     0.9504     1.0000     0.0496     0.9802     0.9802     0.0000
 66   0     0.9496     1.0000     0.0504     0.9803     0.9803     0.0000
 67   0     0.9503     1.0000     0.0497     0.9801     0.9801     0.0000
 68   0     0.9598     1.0000     0.0402     0.9911     0.9911     0.0000
 69   0     0.9501     1.0000     0.0499     0.9972     0.9972     0.0000
 70   0     0.9502     1.0000     0.0498     0.9972     0.9972     0.0000
 71   0     0.9599     1.0000     0.0401     0.9911     0.9911     0.0000
 72   0     0.9503     1.0000     0.0497     0.9802     0.9802     0.0000
 73   0     0.9495     1.0000     0.0505     0.9802     0.9802     0.0000
 74   0     0.9504     1.0000     0.0496     0.9802     0.9802     0.0000
 75   0     0.9600     1.0000     0.0400     0.9911     0.9911     0.0000
 76   0     0.9499     1.0000     0.0501     0.9972     0.9972     0.0000
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                1.376691
                0             6               5            6                1.377014
                0             6              48            1                0.991158
                1             6               2            6                1.377395
                1             6              49            1                0.988528
                2             6               3            6                1.374913
                2             6              50            1                0.992569
                3             6               4            6                1.374325
                3             6               6            6                0.988159
                4             6               5            6                1.377381
                4             6              51            1                0.992853
                5             6              52            1                0.988362
                6             6               7            6                1.315196
                6             6              25            6                1.315477
                7             6               8            6                1.153701
                7             6              47            7                1.280716
                8             6               9            6                1.539413
                8             6              76            1                0.988143
                9             6              10            6                1.153746
                9             6              53            1                0.988056
               10             6              11            6                1.315626
               10             6              47            7                1.280370
               11             6              12            6                1.316571
               11             6              41            6                0.987960
               12             6              13            7                1.280359
               12             6              40            6                1.153481
               13             7              14            6                1.280745
               13             7              56           28                0.502607
               14             6              15            6                1.315611
               14             6              39            6                1.153285
               15             6              16            6                1.315260
               15             6              33            6                0.988092
               16             6              17            6                1.153462
               16             6              20            7                1.281007
               17             6              18            6                1.540349
               17             6              54            1                0.987927
               18             6              19            6                1.153284
               18             6              55            1                0.987991
               19             6              20            7                1.280410
               19             6              21            6                1.316007
               20             7              56           28                0.502561
               21             6              22            6                1.315214
               21             6              27            6                0.988196
               22             6              23            6                1.153610
               22             6              26            7                1.280709
               23             6              24            6                1.539838
               23             6              57            1                0.988086
               24             6              25            6                1.153424
               24             6              58            1                0.987925
               25             6              26            7                1.280674
               26             7              56           28                0.502491
               27             6              28            6                1.374725
               27             6              32            6                1.374748
               28             6              29            6                1.377018
               28             6              59            1                0.992944
               29             6              30            6                1.377190
               29             6              60            1                0.988389
               30             6              31            6                1.376711
               30             6              61            1                0.991191
               31             6              32            6                1.377598
               31             6              62            1                0.988415
               32             6              63            1                0.992825
               33             6              34            6                1.374598
               33             6              38            6                1.374966
               34             6              35            6                1.377436
               34             6              64            1                0.992747
               35             6              36            6                1.376967
               35             6              65            1                0.988497
               36             6              37            6                1.376809
               36             6              66            1                0.991174
               37             6              38            6                1.377205
               37             6              67            1                0.988379
               38             6              68            1                0.992815
               39             6              40            6                1.540252
               39             6              69            1                0.987979
               40             6              70            1                0.987884
               41             6              42            6                1.375558
               41             6              46            6                1.375343
               42             6              43            6                1.377122
               42             6              71            1                0.992708
               43             6              44            6                1.377074
               43             6              72            1                0.988500
               44             6              45            6                1.377193
               44             6              73            1                0.991024
               45             6              46            6                1.376640
               45             6              74            1                0.988474
               46             6              75            1                0.992823
               47             7              56           28                0.502604
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.1197433094
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 1
   prop. index: 1
       Filename                          : /scratch/jalbertsma/NiTPP-HS-NUMFREQ/NiTPP-HS-NUMFREQ.scfp 
       Do Dipole Moment Calculation      : true 
       Do Quadrupole Moment Calculation  : false 
       Do Polarizability Calculation     : false 
** Dipole moment part of electric properties **
        Magnitude of dipole moment (Debye) :        0.0201268011
        Electronic Contribution:
                  0    
      0       0.019555
      1       0.033880
      2       0.041605
        Nuclear Contribution:
                  0    
      0      -0.026476
      1      -0.032864
      2      -0.045317
        Total Dipole moment:
                  0    
      0      -0.006921
      1       0.001017
      2      -0.003711
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 2
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 2
   prop. index: 1
        SCF Energy:    -3417.2139817502
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 2
   prop. index: 1
   Number of Alpha Electrons                174.9998971704 
   Number of Beta  Electrons                172.9998977177 
   Total number of  Electrons               347.9997948881 
   Exchange energy                         -243.7900926750 
   Correlation energy                       -12.1444786627 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9345713377 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.2139817502 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 2
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4249
     Surface Area:        2150.5682614463
     Dielectric Energy:     -0.0315078552
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 2
   prop. index: 1
        Van der Waals Correction:       -0.1197433094
# -----------------------------------------------------------
$ THERMOCHEMISTRY_Energies
   description: The Thermochemistry energies
   geom. index: 2
   prop. index: 1
        Temperature (Kelvin)           :        298.1500000000
        Pressure (atm)                 :          1.0000000000
        Total Mass (AMU)               :        671.4360000000
        Spin Degeneracy                :          3.0000000000
        Electronic Energy (Hartree)    :      -3417.3337250596
        Translational Energy (Hartree) :          0.0014162714
        Rotational Energy (Hartree)    :          0.0014162714
        Vibrational Energy (Hartree)   :          0.0337949631
        Number of frequencies          :     231      
        Scaling Factor for frequencies :          1.0000000000
        Vibrational frequencies        :     
                  0    
      0       0.000000
      1       0.000000
      2       0.000000
      3       0.000000
      4       0.000000
      5       0.000000
      6      10.694741
      7      27.614570
      8      30.404477
      9      39.766122
     10      41.412459
     11      47.208789
     12      51.590640
     13      53.102822
     14      55.120992
     15      59.432807
     16      60.456569
     17      79.643914
     18      82.506257
     19     100.350339
     20     102.787256
     21     123.052668
     22     142.911215
     23     143.668036
     24     201.342229
     25     203.883523
     26     211.765294
     27     212.234087
     28     215.153204
     29     223.698144
     30     223.881310
     31     229.681777
     32     234.090876
     33     234.265281
     34     238.662773
     35     259.923427
     36     291.069362
     37     292.219829
     38     298.717311
     39     298.796121
     40     324.781382
     41     325.082075
     42     341.174747
     43     393.109695
     44     414.205266
     45     414.294577
     46     417.734197
     47     420.682955
     48     421.564252
     49     422.534177
     50     422.888049
     51     454.979168
     52     455.216513
     53     458.219055
     54     464.786555
     55     509.533088
     56     535.705081
     57     536.442324
     58     557.152048
     59     579.387021
     60     579.606438
     61     579.684457
     62     586.426976
     63     630.011472
     64     630.477823
     65     631.098461
     66     631.959748
     67     650.470119
     68     676.739336
     69     676.974775
     70     686.462409
     71     693.900253
     72     694.418656
     73     694.495233
     74     702.806539
     75     727.174295
     76     727.348898
     77     727.737474
     78     728.010111
     79     745.211862
     80     757.487022
     81     757.867293
     82     771.447095
     83     772.183797
     84     783.604815
     85     783.736027
     86     799.944509
     87     818.096811
     88     831.217162
     89     831.425350
     90     838.192960
     91     848.434427
     92     855.480067
     93     855.607978
     94     871.187604
     95     872.827015
     96     874.128144
     97     874.178408
     98     875.039133
     99     891.933684
    100     905.487658
    101     905.733708
    102     914.889978
    103     952.791092
    104     953.499797
    105     954.014854
    106     954.685514
    107     956.980401
    108     958.685509
    109     959.387573
    110     959.835787
    111     1012.910627
    112     1013.984158
    113     1014.112418
    114     1014.374201
    115     1014.557642
    116     1014.740499
    117     1014.886056
    118     1015.948271
    119     1035.065422
    120     1035.572658
    121     1035.948545
    122     1036.356303
    123     1037.324051
    124     1038.519391
    125     1042.277608
    126     1042.695176
    127     1050.239814
    128     1050.297718
    129     1052.186202
    130     1054.732852
    131     1061.343659
    132     1065.710739
    133     1065.938327
    134     1074.553503
    135     1074.844291
    136     1076.636643
    137     1080.699633
    138     1088.102713
    139     1098.314569
    140     1099.324472
    141     1099.859423
    142     1101.080271
    143     1154.293981
    144     1154.565661
    145     1154.626361
    146     1154.829023
    147     1175.976680
    148     1177.599668
    149     1177.861432
    150     1179.008183
    151     1201.388814
    152     1247.529037
    153     1247.806409
    154     1291.568824
    155     1302.613150
    156     1302.907190
    157     1303.026618
    158     1317.219135
    159     1318.571366
    160     1319.538740
    161     1324.188266
    162     1336.424094
    163     1365.508082
    164     1365.616775
    165     1368.775576
    166     1384.953686
    167     1385.267265
    168     1385.514721
    169     1387.933275
    170     1388.923752
    171     1408.231364
    172     1408.593745
    173     1422.715634
    174     1429.747198
    175     1475.103274
    176     1475.476774
    177     1475.687449
    178     1475.757290
    179     1505.509895
    180     1505.709449
    181     1519.978323
    182     1526.258571
    183     1533.679045
    184     1533.740200
    185     1549.951634
    186     1555.577690
    187     1574.647898
    188     1589.440655
    189     1589.618699
    190     1598.770907
    191     1610.067093
    192     1610.311440
    193     1634.431357
    194     1648.825534
    195     1656.018784
    196     1656.290702
    197     1656.714200
    198     1662.136142
    199     1683.264563
    200     1683.439703
    201     1683.538211
    202     1683.856198
    203     3207.266437
    204     3207.413991
    205     3207.524136
    206     3207.971945
    207     3212.309081
    208     3212.310035
    209     3212.523716
    210     3212.737780
    211     3218.916413
    212     3219.086742
    213     3219.273714
    214     3219.549264
    215     3224.655912
    216     3224.667776
    217     3224.852569
    218     3225.043469
    219     3232.889718
    220     3232.916123
    221     3232.952659
    222     3233.319600
    223     3274.217461
    224     3274.424585
    225     3274.627956
    226     3274.956411
    227     3290.585365
    228     3290.753234
    229     3290.933966
    230     3291.358269
        Zero Point Energy (Hartree)    :          0.6025569065
        Inner Energy (Hartree)         :      -3416.6945406471
        Enthalpy (Hartree)             :      -3416.6935964380
        Electronic entropy             :          0.0010372888
        Rotational entropy             :          0.0186517578
        Vibrational entropy            :          0.0594619605
        Translational entropy          :          0.0186517578
        Entropy                        :          0.1007191820
        Gibbs Energy (Hartree)         :      -3416.7943156200
        Is Linear                      :                 false
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     1 
    Coordinates:
               0 C     -1.356570959662   -0.117897696502    0.181172994146
               1 C     -0.814077737311    0.497303099755   -0.947241403288
               2 C      0.568226131013    0.595472092073   -1.095335162730
               3 C      1.429790565185    0.076638512596   -0.118523361815
               4 C      0.874328578536   -0.540064805467    1.011354724636
               5 C     -0.508093015313   -0.634601524770    1.160674419530
               6 C      2.905682559748    0.175214787131   -0.280560705398
               7 C      3.482081732332    1.454565545184   -0.296893003891
               8 C      2.741746188443    2.674484224942   -0.086381768020
               9 C      3.633957265945    3.697859486900   -0.188787503758
              10 C      4.919621283100    3.103240617474   -0.461054277100
              11 C      6.100025118316    3.839651706234   -0.642386146683
              12 C      7.367060368283    3.265827852552   -0.826662452175
              13 N      7.658107937516    1.928573291159   -0.801928123502
              14 C      9.006777549042    1.819936095915   -1.008049735292
              15 C      9.743169217809    0.626258189963   -1.047458400379
              16 C      9.176960802280   -0.653454821697   -0.943735209445
              17 C      9.945594002036   -1.873564823952   -0.905898448029
              18 C      9.053218419834   -2.897129226550   -0.807722931418
              19 C      7.739211287646   -2.302726461633   -0.785211074404
              20 N      7.841638588014   -0.939490231899   -0.853312077663
              21 C      6.548012971207   -3.038464099911   -0.695106401203
              22 C      5.271695016778   -2.463914383705   -0.596011953903
              23 C      4.045684668044   -3.223825748646   -0.587607877089
              24 C      3.028278277176   -2.326332180133   -0.473680943607
              25 C      3.632527943258   -1.018008225036   -0.410710069633
              26 N      4.993693165836   -1.126964875909   -0.504335975321
              27 C      6.643358971877   -4.523642319647   -0.702906842921
              28 C      7.119111967251   -5.203466815796   -1.832802968458
              29 C      7.206470096047   -6.594489506191   -1.838954015731
              30 C      6.823771107995   -7.326321169873   -0.714538070002
              31 C      6.350775114176   -6.659208446485    0.415737046627
              32 C      6.258977181901   -5.268536795909    0.420909257102
              33 C     11.219461653512    0.723480840508   -1.208843130493
              34 C     12.007644330984    1.324013746518   -0.217178883628
              35 C     13.390598906029    1.411465318659   -0.366415377745
              36 C     14.005811628111    0.903597529295   -1.510774505268
              37 C     13.230264708482    0.306047587538   -2.504558143664
              38 C     11.847648760763    0.214675636730   -2.354159970191
              39 C      9.583531454297    3.128806178860   -1.195257037277
              40 C      8.565669201041    4.026146957793   -1.083173028032
              41 C      6.000186485484    5.324861973755   -0.641858841730
              42 C      5.289777720509    5.990543189785   -1.650679488492
              43 C      5.197053753988    7.381200991083   -1.653467023486
              44 C      5.809654925522    8.126131109426   -0.645472252530
              45 C      6.517001300024    7.473165306005    0.364274532653
              46 C      6.614146845416    6.082663671055    0.365076186576
              47 N      4.804488453617    1.740189168228   -0.504270649938
              48 H     -2.440410889069   -0.194369650576    0.297464656695
              49 H     -1.471354396254    0.900989933819   -1.721344189743
              50 H      0.990408359129    1.071700870578   -1.983609044219
              51 H      1.536064073704   -0.942098725613    1.782502222729
              52 H     -0.924505922025   -1.113487549225    2.050306699189
              53 H      3.441117803871    4.762080129710   -0.074154767908
              54 H     11.030778642520   -1.938611738114   -0.934309142864
              55 H      9.267394335439   -3.961278610777   -0.740594704566
              56 Ni     6.324539847014    0.400755879246   -0.666135413099
              57 H      3.971430515945   -4.305368775886   -0.674749530960
              58 H      1.960581462673   -2.531670088690   -0.450363403205
              59 H      7.414704185294   -4.632812093095   -2.716578672511
              60 H      7.573227562234   -7.109851054381   -2.730026659456
              61 H      6.893831371865   -8.416762067230   -0.719158024202
              62 H      6.053021805091   -7.224606508005    1.302233128066
              63 H      5.892996096786   -4.747951201289    1.309276460408
              64 H     11.528979313319    1.717065150865    0.683099536850
              65 H     13.991444467800    1.876468605198    0.419045679235
              66 H     15.089979073580    0.973144327070   -1.628101107371
              67 H     13.703917270058   -0.090145504806   -3.406134854005
              68 H     11.241686354468   -0.249349163400   -3.136237188109
              69 H     10.631169612701    3.334682503087   -1.402509362769
              70 H      8.619547442680    5.107997862044   -1.180415987932
              71 H      4.813430928625    5.408278591742   -2.443303643521
              72 H      4.644911904017    7.885639517583   -2.450251435639
              73 H      5.735382476438    9.216345667858   -0.646692642702
              74 H      6.995417363106    8.049869363712    1.159720765495
              75 H      7.164849148009    5.573032468370    1.159480242792
              76 H      1.677505062425    2.739181331248    0.128080507884
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     2 
    Coordinates:
               0 C     -1.356570959662   -0.117897696502    0.181172994146
               1 C     -0.814077737311    0.497303099755   -0.947241403288
               2 C      0.568226131013    0.595472092073   -1.095335162730
               3 C      1.429790565185    0.076638512596   -0.118523361815
               4 C      0.874328578536   -0.540064805467    1.011354724636
               5 C     -0.508093015313   -0.634601524770    1.160674419530
               6 C      2.905682559748    0.175214787131   -0.280560705398
               7 C      3.482081732332    1.454565545184   -0.296893003891
               8 C      2.741746188443    2.674484224942   -0.086381768020
               9 C      3.633957265945    3.697859486900   -0.188787503758
              10 C      4.919621283100    3.103240617474   -0.461054277100
              11 C      6.100025118316    3.839651706234   -0.642386146683
              12 C      7.367060368283    3.265827852552   -0.826662452175
              13 N      7.658107937516    1.928573291159   -0.801928123502
              14 C      9.006777549042    1.819936095915   -1.008049735292
              15 C      9.743169217809    0.626258189963   -1.047458400379
              16 C      9.176960802280   -0.653454821697   -0.943735209445
              17 C      9.945594002036   -1.873564823952   -0.905898448029
              18 C      9.053218419834   -2.897129226550   -0.807722931418
              19 C      7.739211287646   -2.302726461633   -0.785211074404
              20 N      7.841638588014   -0.939490231899   -0.853312077663
              21 C      6.548012971207   -3.038464099911   -0.695106401203
              22 C      5.271695016778   -2.463914383705   -0.596011953903
              23 C      4.045684668044   -3.223825748646   -0.587607877089
              24 C      3.028278277176   -2.326332180133   -0.473680943607
              25 C      3.632527943258   -1.018008225036   -0.410710069633
              26 N      4.993693165836   -1.126964875909   -0.504335975321
              27 C      6.643358971877   -4.523642319647   -0.702906842921
              28 C      7.119111967251   -5.203466815796   -1.832802968458
              29 C      7.206470096047   -6.594489506191   -1.838954015731
              30 C      6.823771107995   -7.326321169873   -0.714538070002
              31 C      6.350775114176   -6.659208446485    0.415737046627
              32 C      6.258977181901   -5.268536795909    0.420909257102
              33 C     11.219461653512    0.723480840508   -1.208843130493
              34 C     12.007644330984    1.324013746518   -0.217178883628
              35 C     13.390598906029    1.411465318659   -0.366415377745
              36 C     14.005811628111    0.903597529295   -1.510774505268
              37 C     13.230264708482    0.306047587538   -2.504558143664
              38 C     11.847648760763    0.214675636730   -2.354159970191
              39 C      9.583531454297    3.128806178860   -1.195257037277
              40 C      8.565669201041    4.026146957793   -1.083173028032
              41 C      6.000186485484    5.324861973755   -0.641858841730
              42 C      5.289777720509    5.990543189785   -1.650679488492
              43 C      5.197053753988    7.381200991083   -1.653467023486
              44 C      5.809654925522    8.126131109426   -0.645472252530
              45 C      6.517001300024    7.473165306005    0.364274532653
              46 C      6.614146845416    6.082663671055    0.365076186576
              47 N      4.804488453617    1.740189168228   -0.504270649938
              48 H     -2.440410889069   -0.194369650576    0.297464656695
              49 H     -1.471354396254    0.900989933819   -1.721344189743
              50 H      0.990408359129    1.071700870578   -1.983609044219
              51 H      1.536064073704   -0.942098725613    1.782502222729
              52 H     -0.924505922025   -1.113487549225    2.050306699189
              53 H      3.441117803871    4.762080129710   -0.074154767908
              54 H     11.030778642520   -1.938611738114   -0.934309142864
              55 H      9.267394335439   -3.961278610777   -0.740594704566
              56 Ni     6.324539847014    0.400755879246   -0.666135413099
              57 H      3.971430515945   -4.305368775886   -0.674749530960
              58 H      1.960581462673   -2.531670088690   -0.450363403205
              59 H      7.414704185294   -4.632812093095   -2.716578672511
              60 H      7.573227562234   -7.109851054381   -2.730026659456
              61 H      6.893831371865   -8.416762067230   -0.719158024202
              62 H      6.053021805091   -7.224606508005    1.302233128066
              63 H      5.892996096786   -4.747951201289    1.309276460408
              64 H     11.528979313319    1.717065150865    0.683099536850
              65 H     13.991444467800    1.876468605198    0.419045679235
              66 H     15.089979073580    0.973144327070   -1.628101107371
              67 H     13.703917270058   -0.090145504806   -3.406134854005
              68 H     11.241686354468   -0.249349163400   -3.136237188109
              69 H     10.631169612701    3.334682503087   -1.402509362769
              70 H      8.619547442680    5.107997862044   -1.180415987932
              71 H      4.813430928625    5.408278591742   -2.443303643521
              72 H      4.644911904017    7.885639517583   -2.450251435639
              73 H      5.735382476438    9.216345667858   -0.646692642702
              74 H      6.995417363106    8.049869363712    1.159720765495
              75 H      7.164849148009    5.573032468370    1.159480242792
              76 H      1.677505062425    2.739181331248    0.128080507884
