-------------------------------------------------------------
----------------------- !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:    -3688.2491020325
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                174.9998755965 
   Number of Beta  Electrons                174.9998755965 
   Total number of  Electrons               349.9997511930 
   Exchange energy                         -249.6757603413 
   Correlation energy                       -12.2794271000 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9551874413 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3688.2491020325 
# -----------------------------------------------------------
$ 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:               4236
     Surface Area:        2154.1475255307
     Dielectric Energy:     -0.0298057283
# -----------------------------------------------------------
$ 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     6.0347     6.0000    -0.0347     3.8062     3.8062    -0.0000
  1   0     6.0473     6.0000    -0.0473     3.8319     3.8319    -0.0000
  2   0     6.0058     6.0000    -0.0058     3.8440     3.8440    -0.0000
  3   0     6.1333     6.0000    -0.1333     3.9047     3.9047     0.0000
  4   0     6.0071     6.0000    -0.0071     3.8441     3.8441     0.0000
  5   0     6.0472     6.0000    -0.0472     3.8323     3.8323    -0.0000
  6   0     5.9783     6.0000     0.0217     3.7560     3.7560    -0.0000
  7   0     5.9032     6.0000     0.0968     3.9576     3.9576    -0.0000
  8   0     6.0412     6.0000    -0.0412     3.7836     3.7836    -0.0000
  9   0     6.0413     6.0000    -0.0413     3.7832     3.7832    -0.0000
 10   0     5.9015     6.0000     0.0985     3.9575     3.9575    -0.0000
 11   0     5.9807     6.0000     0.0193     3.7571     3.7571    -0.0000
 12   0     5.9008     6.0000     0.0992     3.9576     3.9576    -0.0000
 13   0     7.3587     7.0000    -0.3587     3.1659     3.1659    -0.0000
 14   0     5.9027     6.0000     0.0973     3.9574     3.9574    -0.0000
 15   0     5.9790     6.0000     0.0210     3.7559     3.7559    -0.0000
 16   0     5.9016     6.0000     0.0984     3.9574     3.9574    -0.0000
 17   0     6.0410     6.0000    -0.0410     3.7843     3.7843    -0.0000
 18   0     6.0413     6.0000    -0.0413     3.7837     3.7837     0.0000
 19   0     5.9016     6.0000     0.0984     3.9570     3.9570    -0.0000
 20   0     7.3585     7.0000    -0.3585     3.1661     3.1661    -0.0000
 21   0     5.9789     6.0000     0.0211     3.7559     3.7559    -0.0000
 22   0     5.9027     6.0000     0.0973     3.9571     3.9571    -0.0000
 23   0     6.0412     6.0000    -0.0412     3.7836     3.7836     0.0000
 24   0     6.0416     6.0000    -0.0416     3.7837     3.7837     0.0000
 25   0     5.9015     6.0000     0.0985     3.9572     3.9572     0.0000
 26   0     7.3583     7.0000    -0.3583     3.1658     3.1658    -0.0000
 27   0     6.1354     6.0000    -0.1354     3.9056     3.9056    -0.0000
 28   0     6.0053     6.0000    -0.0053     3.8432     3.8432    -0.0000
 29   0     6.0469     6.0000    -0.0469     3.8319     3.8319     0.0000
 30   0     6.0348     6.0000    -0.0348     3.8063     3.8063     0.0000
 31   0     6.0470     6.0000    -0.0470     3.8320     3.8320     0.0000
 32   0     6.0061     6.0000    -0.0061     3.8438     3.8438     0.0000
 33   0     6.1355     6.0000    -0.1355     3.9058     3.9058    -0.0000
 34   0     6.0055     6.0000    -0.0055     3.8433     3.8433    -0.0000
 35   0     6.0475     6.0000    -0.0475     3.8322     3.8322    -0.0000
 36   0     6.0343     6.0000    -0.0343     3.8061     3.8061    -0.0000
 37   0     6.0469     6.0000    -0.0469     3.8317     3.8317    -0.0000
 38   0     6.0063     6.0000    -0.0063     3.8436     3.8436    -0.0000
 39   0     6.0408     6.0000    -0.0408     3.7836     3.7836    -0.0000
 40   0     6.0412     6.0000    -0.0412     3.7842     3.7842    -0.0000
 41   0     6.1373     6.0000    -0.1373     3.9075     3.9075     0.0000
 42   0     6.0051     6.0000    -0.0051     3.8430     3.8430    -0.0000
 43   0     6.0470     6.0000    -0.0470     3.8318     3.8318    -0.0000
 44   0     6.0344     6.0000    -0.0344     3.8063     3.8063    -0.0000
 45   0     6.0473     6.0000    -0.0473     3.8316     3.8316     0.0000
 46   0     6.0045     6.0000    -0.0045     3.8426     3.8426    -0.0000
 47   0     7.3585     7.0000    -0.3585     3.1659     3.1659    -0.0000
 48   0     0.9494     1.0000     0.0506     0.9803     0.9803    -0.0000
 49   0     0.9504     1.0000     0.0496     0.9802     0.9802     0.0000
 50   0     0.9591     1.0000     0.0409     0.9911     0.9911    -0.0000
 51   0     0.9593     1.0000     0.0407     0.9911     0.9911    -0.0000
 52   0     0.9503     1.0000     0.0497     0.9802     0.9802    -0.0000
 53   0     0.9495     1.0000     0.0505     0.9970     0.9970    -0.0000
 54   0     0.9497     1.0000     0.0503     0.9972     0.9972     0.0000
 55   0     0.9498     1.0000     0.0502     0.9972     0.9972     0.0000
 56   0    29.3300    30.0000     0.6700     2.1872     2.1872     0.0000
 57   0     0.9495     1.0000     0.0505     0.9971     0.9971     0.0000
 58   0     0.9494     1.0000     0.0506     0.9971     0.9971    -0.0000
 59   0     0.9595     1.0000     0.0405     0.9912     0.9912    -0.0000
 60   0     0.9503     1.0000     0.0497     0.9802     0.9802    -0.0000
 61   0     0.9494     1.0000     0.0506     0.9803     0.9803     0.0000
 62   0     0.9503     1.0000     0.0497     0.9802     0.9802    -0.0000
 63   0     0.9593     1.0000     0.0407     0.9911     0.9911     0.0000
 64   0     0.9592     1.0000     0.0408     0.9911     0.9911     0.0000
 65   0     0.9503     1.0000     0.0497     0.9802     0.9802    -0.0000
 66   0     0.9494     1.0000     0.0506     0.9803     0.9803    -0.0000
 67   0     0.9502     1.0000     0.0498     0.9802     0.9802    -0.0000
 68   0     0.9593     1.0000     0.0407     0.9911     0.9911     0.0000
 69   0     0.9497     1.0000     0.0503     0.9972     0.9972    -0.0000
 70   0     0.9498     1.0000     0.0502     0.9972     0.9972    -0.0000
 71   0     0.9593     1.0000     0.0407     0.9911     0.9911     0.0000
 72   0     0.9502     1.0000     0.0498     0.9802     0.9802    -0.0000
 73   0     0.9493     1.0000     0.0507     0.9802     0.9802     0.0000
 74   0     0.9503     1.0000     0.0497     0.9802     0.9802     0.0000
 75   0     0.9595     1.0000     0.0405     0.9911     0.9911     0.0000
 76   0     0.9494     1.0000     0.0506     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                1.376473
                0             6               5            6                1.376886
                0             6              48            1                0.991154
                1             6               2            6                1.377854
                1             6              49            1                0.988494
                2             6               3            6                1.374271
                2             6              50            1                0.992377
                3             6               4            6                1.373839
                3             6               6            6                0.986947
                4             6               5            6                1.377679
                4             6              51            1                0.992686
                5             6              52            1                0.988336
                6             6               7            6                1.316848
                6             6              25            6                1.317084
                7             6               8            6                1.158067
                7             6              47            7                1.268487
                8             6               9            6                1.539370
                8             6              76            1                0.987553
                9             6              10            6                1.158142
                9             6              53            1                0.987444
               10             6              11            6                1.317356
               10             6              47            7                1.267838
               11             6              12            6                1.318286
               11             6              41            6                0.986674
               12             6              13            7                1.268077
               12             6              40            6                1.157876
               13             7              14            6                1.268395
               13             7              56           30                0.498620
               14             6              15            6                1.317366
               14             6              39            6                1.157639
               15             6              16            6                1.316968
               15             6              33            6                0.986840
               16             6              17            6                1.157999
               16             6              20            7                1.268404
               17             6              18            6                1.540281
               17             6              54            1                0.987326
               18             6              19            6                1.157729
               18             6              55            1                0.987390
               19             6              20            7                1.267846
               19             6              21            6                1.317601
               20             7              56           30                0.499032
               21             6              22            6                1.316606
               21             6              27            6                0.986967
               22             6              23            6                1.158015
               22             6              26            7                1.268254
               23             6              24            6                1.539781
               23             6              57            1                0.987485
               24             6              25            6                1.157884
               24             6              58            1                0.987298
               25             6              26            7                1.268398
               26             7              56           30                0.498382
               27             6              28            6                1.374093
               27             6              32            6                1.374135
               28             6              29            6                1.377462
               28             6              59            1                0.992749
               29             6              30            6                1.376993
               29             6              60            1                0.988360
               30             6              31            6                1.376541
               30             6              61            1                0.991187
               31             6              32            6                1.377961
               31             6              62            1                0.988392
               32             6              63            1                0.992655
               33             6              34            6                1.374117
               33             6              38            6                1.374447
               34             6              35            6                1.377757
               34             6              64            1                0.992579
               35             6              36            6                1.376843
               35             6              65            1                0.988467
               36             6              37            6                1.376624
               36             6              66            1                0.991168
               37             6              38            6                1.377589
               37             6              67            1                0.988352
               38             6              68            1                0.992656
               39             6              40            6                1.540279
               39             6              69            1                0.987362
               40             6              70            1                0.987285
               41             6              42            6                1.375024
               41             6              46            6                1.374920
               42             6              43            6                1.377467
               42             6              71            1                0.992530
               43             6              44            6                1.376905
               43             6              72            1                0.988476
               44             6              45            6                1.377068
               44             6              73            1                0.991025
               45             6              46            6                1.376945
               45             6              74            1                0.988446
               46             6              75            1                0.992654
               47             7              56           30                0.498789
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.1188162713
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 1
   prop. index: 1
       Filename                          : /scratch/jalbertsma/ZnTPP-NUMFREQ/ZnTPP-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) :        0.0234780805
        Electronic Contribution:
                  0    
      0       0.035397
      1       0.028510
      2       0.073258
        Nuclear Contribution:
                  0    
      0      -0.042501
      1      -0.029869
      2      -0.079002
        Total Dipole moment:
                  0    
      0      -0.007104
      1      -0.001359
      2      -0.005745
# -----------------------------------------------------------
$ 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:    -3688.2491020309
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 2
   prop. index: 1
   Number of Alpha Electrons                174.9998755965 
   Number of Beta  Electrons                174.9998755965 
   Total number of  Electrons               349.9997511930 
   Exchange energy                         -249.6757603407 
   Correlation energy                       -12.2794271001 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9551874408 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3688.2491020309 
# -----------------------------------------------------------
$ 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:               4236
     Surface Area:        2154.1475255307
     Dielectric Energy:     -0.0298057283
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 2
   prop. index: 1
        Van der Waals Correction:       -0.1188162713
# -----------------------------------------------------------
$ THERMOCHEMISTRY_Energies
   description: The Thermochemistry energies
   geom. index: 2
   prop. index: 1
        Temperature (Kelvin)           :        298.1500000000
        Pressure (atm)                 :          1.0000000000
        Total Mass (AMU)               :        678.1160000000
        Spin Degeneracy                :          1.0000000000
        Electronic Energy (Hartree)    :      -3688.3679183022
        Translational Energy (Hartree) :          0.0014162714
        Rotational Energy (Hartree)    :          0.0014162714
        Vibrational Energy (Hartree)   :          0.0340545674
        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      12.732107
      7      27.337075
      8      31.889642
      9      40.901862
     10      41.987385
     11      48.234649
     12      52.627057
     13      54.104844
     14      55.858878
     15      60.165028
     16      60.490505
     17      81.227017
     18      83.854390
     19      93.230278
     20     103.041943
     21     123.752678
     22     140.233471
     23     141.415509
     24     181.028778
     25     192.363228
     26     201.017335
     27     202.160840
     28     202.733801
     29     204.496421
     30     205.170532
     31     210.394298
     32     226.564883
     33     226.626000
     34     229.827976
     35     256.414137
     36     286.244370
     37     286.347368
     38     292.513653
     39     296.576194
     40     327.053549
     41     327.384129
     42     342.354450
     43     395.503372
     44     412.007633
     45     412.115910
     46     418.098425
     47     420.815790
     48     422.025720
     49     422.689650
     50     423.087342
     51     447.156096
     52     447.336225
     53     456.029557
     54     460.494564
     55     509.204401
     56     535.086561
     57     535.658014
     58     557.047843
     59     579.448540
     60     580.770623
     61     580.915607
     62     587.420664
     63     630.026901
     64     630.690203
     65     631.032239
     66     631.970240
     67     650.269474
     68     675.316087
     69     675.361094
     70     688.766535
     71     694.142423
     72     695.246073
     73     695.665686
     74     703.627055
     75     727.256155
     76     727.427698
     77     727.574809
     78     728.025744
     79     745.743890
     80     756.914915
     81     757.384665
     82     771.067282
     83     773.114784
     84     784.571375
     85     784.686316
     86     801.133555
     87     819.744482
     88     830.975068
     89     831.210268
     90     837.326863
     91     847.357510
     92     854.534629
     93     854.943915
     94     871.562250
     95     872.795322
     96     874.205030
     97     874.447771
     98     874.653291
     99     893.125161
    100     906.297798
    101     906.457591
    102     914.745187
    103     953.935475
    104     954.933343
    105     955.400919
    106     956.548232
    107     957.206966
    108     958.936288
    109     959.608450
    110     959.945238
    111     1012.998449
    112     1014.125914
    113     1014.249249
    114     1014.357851
    115     1014.536784
    116     1014.646478
    117     1014.672831
    118     1016.014696
    119     1034.737407
    120     1035.734725
    121     1036.027294
    122     1036.497487
    123     1037.460659
    124     1038.282212
    125     1040.775139
    126     1040.919183
    127     1050.102904
    128     1050.244140
    129     1052.345707
    130     1055.240914
    131     1061.577051
    132     1064.524272
    133     1064.892345
    134     1073.238857
    135     1073.588089
    136     1077.334705
    137     1080.133204
    138     1086.382542
    139     1098.215762
    140     1099.449476
    141     1100.014421
    142     1101.128232
    143     1154.293705
    144     1154.622896
    145     1154.695134
    146     1154.961480
    147     1176.010565
    148     1177.773380
    149     1177.959371
    150     1179.056836
    151     1199.348086
    152     1247.149564
    153     1247.289613
    154     1291.586250
    155     1300.826885
    156     1300.975624
    157     1304.073746
    158     1316.851603
    159     1318.306877
    160     1319.391528
    161     1325.019530
    162     1337.138860
    163     1360.173773
    164     1363.591253
    165     1363.863015
    166     1383.620279
    167     1384.758472
    168     1385.087948
    169     1387.812113
    170     1388.438098
    171     1405.222364
    172     1405.372804
    173     1417.489526
    174     1428.247112
    175     1475.020394
    176     1475.350363
    177     1475.534153
    178     1476.093899
    179     1498.684553
    180     1498.866563
    181     1517.178377
    182     1524.889330
    183     1532.389331
    184     1532.599862
    185     1545.705650
    186     1549.395869
    187     1570.026563
    188     1578.473652
    189     1578.727464
    190     1588.085499
    191     1603.010388
    192     1603.156565
    193     1628.053045
    194     1641.114449
    195     1655.849163
    196     1655.894921
    197     1656.275364
    198     1658.635984
    199     1682.998783
    200     1683.201686
    201     1683.278751
    202     1683.568618
    203     3206.692289
    204     3207.495715
    205     3207.662440
    206     3207.950103
    207     3211.235504
    208     3212.401686
    209     3212.416260
    210     3212.877282
    211     3218.342345
    212     3219.156569
    213     3219.253878
    214     3219.719928
    215     3224.178064
    216     3224.702224
    217     3224.715496
    218     3225.116993
    219     3232.709692
    220     3232.994162
    221     3233.026728
    222     3233.361648
    223     3274.092881
    224     3274.304497
    225     3274.438890
    226     3274.937697
    227     3290.249457
    228     3290.379558
    229     3290.568692
    230     3291.121803
        Zero Point Energy (Hartree)    :          0.6018344780
        Inner Energy (Hartree)         :      -3687.7291967140
        Enthalpy (Hartree)             :      -3687.7282525049
        Electronic entropy             :          0.0000000000
        Rotational entropy             :          0.0186558486
        Vibrational entropy            :          0.0600276719
        Translational entropy          :          0.0186558486
        Entropy                        :          0.1002657160
        Gibbs Energy (Hartree)         :      -3687.8285182209
        Is Linear                      :                 false
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     1 
    Coordinates:
               0 C     -1.362783939344   -0.119886596260    0.174463990873
               1 C     -0.818077101497    0.493131963390   -0.954100273976
               2 C      0.564452093736    0.591543309568   -1.099437092049
               3 C      1.424257941169    0.075028440484   -0.119623393286
               4 C      0.866468131106   -0.539653041487    1.010331843679
               5 C     -0.516218986708   -0.634278573551    1.156855877472
               6 C      2.900578615205    0.173763448447   -0.278983492884
               7 C      3.469431987165    1.459906704604   -0.309145769385
               8 C      2.728555014626    2.681891513893   -0.106517229231
               9 C      3.621288311801    3.706478403965   -0.208494914345
              10 C      4.910292123184    3.113454638079   -0.472964707320
              11 C      6.099355118431    3.845517029702   -0.640251009631
              12 C      7.374783769427    3.278018722196   -0.810873886460
              13 N      7.671825018426    1.942944038517   -0.787793908545
              14 C      9.019048804974    1.828628077088   -0.994060038290
              15 C      9.748958859312    0.627692942390   -1.048163313987
              16 C      9.187050728397   -0.658744014532   -0.959921546056
              17 C      9.954567072858   -1.880723613879   -0.927714800407
              18 C      9.061848807859   -2.905572793036   -0.828914722394
              19 C      7.746171504808   -2.313039722691   -0.800159244009
              20 N      7.853928291528   -0.951152455361   -0.870387286064
              21 C      6.549753906190   -3.044528010876   -0.693810929113
              22 C      5.268247047755   -2.476326503090   -0.578651851896
              23 C      4.040780990788   -3.235415060712   -0.565183240234
              24 C      3.022274502721   -2.337227887935   -0.451188894462
              25 C      3.624435411868   -1.026818794539   -0.392898884456
              26 N      4.984390753690   -1.141689991363   -0.484371244459
              27 C      6.645472038390   -4.529785807062   -0.702071108806
              28 C      7.120857811825   -5.209283885116   -1.832500698529
              29 C      7.207709136242   -6.600290506937   -1.839363015805
              30 C      6.825040773509   -7.332593586229   -0.715241069462
              31 C      6.352531635475   -6.665924903209    0.415525479213
              32 C      6.261074144209   -5.275266311403    0.421480242747
              33 C     11.225400103711    0.725163384078   -1.209332633711
              34 C     12.013953284289    1.322212000319   -0.215725451015
              35 C     13.396835361447    1.410001887201   -0.364976667864
              36 C     14.011741236657    0.906132758605   -1.511277253977
              37 C     13.235923182988    0.312029370676   -2.506954700545
              38 C     11.853393841283    0.220107186616   -2.356561914113
              39 C      9.595206426031    3.139904024520   -1.173024304066
              40 C      8.576267846061    4.037838109172   -1.060077413269
              41 C      5.998718596585    5.330852364741   -0.639887392298
              42 C      5.290260569652    5.996114955965   -1.650502507236
              43 C      5.196369184413    7.386666341280   -1.653350574677
              44 C      5.805770791071    8.132037553300   -0.643737741675
              45 C      6.511228564165    7.479572526260    0.367647569836
              46 C      6.609654133579    6.089175958670    0.368588820013
              47 N      4.789773065796    1.751717181108   -0.515222348060
              48 H     -2.446844668372   -0.196464830967    0.288616076784
              49 H     -1.473812597505    0.894788415766   -1.730583596552
              50 H      0.988273039956    1.065493069992   -1.988152498261
              51 H      1.526620894408   -0.939460226754    1.783995808181
              52 H     -0.934387039344   -1.111312406503    2.046672917081
              53 H      3.424466758266    4.770236861986   -0.095920954385
              54 H     11.039599269044   -1.948518806549   -0.957542051978
              55 H      9.279669001155   -3.969113250392   -0.762989852465
              56 Zn     6.325289950915    0.400100021479   -0.664555560199
              57 H      3.963435312220   -4.316846549391   -0.651750814724
              58 H      1.955146459955   -2.545913900914   -0.427611646352
              59 H      7.415782344008   -4.638421475606   -2.716348514718
              60 H      7.573843415359   -7.115303532599   -2.730904918881
              61 H      6.894672324785   -8.423063576759   -0.720480032560
              62 H      6.054954079102   -7.231666951010    1.301856761020
              63 H      5.895846917594   -4.755082626110    1.310390243334
              64 H     11.535652122600    1.711749086987    0.686267892130
              65 H     13.997894730343    1.872071785967    0.422066169155
              66 H     15.095875511688    0.976084896091   -1.628623779350
              67 H     13.709298053766   -0.080924473677   -3.410093516123
              68 H     11.247247080895   -0.240824954875   -3.140332897259
              69 H     10.642642647884    3.349409489043   -1.378037255938
              70 H      8.633506082896    5.119823711806   -1.154597401306
              71 H      4.816706155888    5.413613230822   -2.444614889103
              72 H      4.645860899138    7.890703503144   -2.451517800129
              73 H      5.730474207578    9.222185431959   -0.644958771132
              74 H      6.987002185367    8.056594446563    1.164445815701
              75 H      7.158381350750    5.579991572692    1.164625914269
              76 H      1.663854766360    2.749529280694    0.105037848474
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     2 
    Coordinates:
               0 C     -1.362783939344   -0.119886596260    0.174463990873
               1 C     -0.818077101497    0.493131963390   -0.954100273976
               2 C      0.564452093736    0.591543309568   -1.099437092049
               3 C      1.424257941169    0.075028440484   -0.119623393286
               4 C      0.866468131106   -0.539653041487    1.010331843679
               5 C     -0.516218986708   -0.634278573551    1.156855877472
               6 C      2.900578615205    0.173763448447   -0.278983492884
               7 C      3.469431987165    1.459906704604   -0.309145769385
               8 C      2.728555014626    2.681891513893   -0.106517229231
               9 C      3.621288311801    3.706478403965   -0.208494914345
              10 C      4.910292123184    3.113454638079   -0.472964707320
              11 C      6.099355118431    3.845517029702   -0.640251009631
              12 C      7.374783769427    3.278018722196   -0.810873886460
              13 N      7.671825018426    1.942944038517   -0.787793908545
              14 C      9.019048804974    1.828628077088   -0.994060038290
              15 C      9.748958859312    0.627692942390   -1.048163313987
              16 C      9.187050728397   -0.658744014532   -0.959921546056
              17 C      9.954567072858   -1.880723613879   -0.927714800407
              18 C      9.061848807859   -2.905572793036   -0.828914722394
              19 C      7.746171504808   -2.313039722691   -0.800159244009
              20 N      7.853928291528   -0.951152455361   -0.870387286064
              21 C      6.549753906190   -3.044528010876   -0.693810929113
              22 C      5.268247047755   -2.476326503090   -0.578651851896
              23 C      4.040780990788   -3.235415060712   -0.565183240234
              24 C      3.022274502721   -2.337227887935   -0.451188894462
              25 C      3.624435411868   -1.026818794539   -0.392898884456
              26 N      4.984390753690   -1.141689991363   -0.484371244459
              27 C      6.645472038390   -4.529785807062   -0.702071108806
              28 C      7.120857811825   -5.209283885116   -1.832500698529
              29 C      7.207709136242   -6.600290506937   -1.839363015805
              30 C      6.825040773509   -7.332593586229   -0.715241069462
              31 C      6.352531635475   -6.665924903209    0.415525479213
              32 C      6.261074144209   -5.275266311403    0.421480242747
              33 C     11.225400103711    0.725163384078   -1.209332633711
              34 C     12.013953284289    1.322212000319   -0.215725451015
              35 C     13.396835361447    1.410001887201   -0.364976667864
              36 C     14.011741236657    0.906132758605   -1.511277253977
              37 C     13.235923182988    0.312029370676   -2.506954700545
              38 C     11.853393841283    0.220107186616   -2.356561914113
              39 C      9.595206426031    3.139904024520   -1.173024304066
              40 C      8.576267846061    4.037838109172   -1.060077413269
              41 C      5.998718596585    5.330852364741   -0.639887392298
              42 C      5.290260569652    5.996114955965   -1.650502507236
              43 C      5.196369184413    7.386666341280   -1.653350574677
              44 C      5.805770791071    8.132037553300   -0.643737741675
              45 C      6.511228564165    7.479572526260    0.367647569836
              46 C      6.609654133579    6.089175958670    0.368588820013
              47 N      4.789773065796    1.751717181108   -0.515222348060
              48 H     -2.446844668372   -0.196464830967    0.288616076784
              49 H     -1.473812597505    0.894788415766   -1.730583596552
              50 H      0.988273039956    1.065493069992   -1.988152498261
              51 H      1.526620894408   -0.939460226754    1.783995808181
              52 H     -0.934387039344   -1.111312406503    2.046672917081
              53 H      3.424466758266    4.770236861986   -0.095920954385
              54 H     11.039599269044   -1.948518806549   -0.957542051978
              55 H      9.279669001155   -3.969113250392   -0.762989852465
              56 Zn     6.325289950915    0.400100021479   -0.664555560199
              57 H      3.963435312220   -4.316846549391   -0.651750814724
              58 H      1.955146459955   -2.545913900914   -0.427611646352
              59 H      7.415782344008   -4.638421475606   -2.716348514718
              60 H      7.573843415359   -7.115303532599   -2.730904918881
              61 H      6.894672324785   -8.423063576759   -0.720480032560
              62 H      6.054954079102   -7.231666951010    1.301856761020
              63 H      5.895846917594   -4.755082626110    1.310390243334
              64 H     11.535652122600    1.711749086987    0.686267892130
              65 H     13.997894730343    1.872071785967    0.422066169155
              66 H     15.095875511688    0.976084896091   -1.628623779350
              67 H     13.709298053766   -0.080924473677   -3.410093516123
              68 H     11.247247080895   -0.240824954875   -3.140332897259
              69 H     10.642642647884    3.349409489043   -1.378037255938
              70 H      8.633506082896    5.119823711806   -1.154597401306
              71 H      4.816706155888    5.413613230822   -2.444614889103
              72 H      4.645860899138    7.890703503144   -2.451517800129
              73 H      5.730474207578    9.222185431959   -0.644958771132
              74 H      6.987002185367    8.056594446563    1.164445815701
              75 H      7.158381350750    5.579991572692    1.164625914269
              76 H      1.663854766360    2.749529280694    0.105037848474
