-------------------------------------------------------------
----------------------- !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:    -3687.9962814084
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                174.9998817675 
   Number of Beta  Electrons                174.9998817675 
   Total number of  Electrons               349.9997635349 
   Exchange energy                         -249.6864668743 
   Correlation energy                       -12.2840373299 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9705042042 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9962814084 
# -----------------------------------------------------------
$ 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:               4237
     Surface Area:        2153.9817816370
     Dielectric Energy:     -0.0303473339
# -----------------------------------------------------------
$ 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     6.0352     6.0000    -0.0352     3.8064     3.8064    -0.0000
  1   0     6.0474     6.0000    -0.0474     3.8317     3.8317     0.0000
  2   0     6.0066     6.0000    -0.0066     3.8438     3.8438     0.0000
  3   0     6.1243     6.0000    -0.1243     3.9053     3.9053    -0.0000
  4   0     6.0082     6.0000    -0.0082     3.8448     3.8448    -0.0000
  5   0     6.0470     6.0000    -0.0470     3.8319     3.8319     0.0000
  6   0     5.9955     6.0000     0.0045     3.7642     3.7642    -0.0000
  7   0     5.9101     6.0000     0.0899     3.9689     3.9689     0.0000
  8   0     6.0412     6.0000    -0.0412     3.7840     3.7840     0.0000
  9   0     6.0410     6.0000    -0.0410     3.7837     3.7837     0.0000
 10   0     5.9086     6.0000     0.0914     3.9682     3.9682     0.0000
 11   0     5.9979     6.0000     0.0021     3.7658     3.7658     0.0000
 12   0     5.9067     6.0000     0.0933     3.9707     3.9707     0.0000
 13   0     7.3783     7.0000    -0.3783     3.1609     3.1609     0.0000
 14   0     5.9091     6.0000     0.0909     3.9715     3.9715     0.0000
 15   0     5.9963     6.0000     0.0037     3.7643     3.7643     0.0000
 16   0     5.9090     6.0000     0.0910     3.9681     3.9681    -0.0000
 17   0     6.0408     6.0000    -0.0408     3.7842     3.7842     0.0000
 18   0     6.0411     6.0000    -0.0411     3.7839     3.7839     0.0000
 19   0     5.9096     6.0000     0.0904     3.9696     3.9696     0.0000
 20   0     7.3817     7.0000    -0.3817     3.1488     3.1488    -0.0000
 21   0     5.9970     6.0000     0.0030     3.7644     3.7644     0.0000
 22   0     5.9092     6.0000     0.0908     3.9717     3.9717     0.0000
 23   0     6.0408     6.0000    -0.0408     3.7837     3.7837     0.0000
 24   0     6.0408     6.0000    -0.0408     3.7833     3.7833    -0.0000
 25   0     5.9084     6.0000     0.0916     3.9708     3.9708    -0.0000
 26   0     7.3775     7.0000    -0.3775     3.1610     3.1610    -0.0000
 27   0     6.1270     6.0000    -0.1270     3.9066     3.9066     0.0000
 28   0     6.0060     6.0000    -0.0060     3.8431     3.8431    -0.0000
 29   0     6.0470     6.0000    -0.0470     3.8316     3.8316     0.0000
 30   0     6.0353     6.0000    -0.0353     3.8065     3.8065     0.0000
 31   0     6.0469     6.0000    -0.0469     3.8314     3.8314     0.0000
 32   0     6.0063     6.0000    -0.0063     3.8442     3.8442    -0.0000
 33   0     6.1257     6.0000    -0.1257     3.9060     3.9060     0.0000
 34   0     6.0067     6.0000    -0.0067     3.8440     3.8440     0.0000
 35   0     6.0475     6.0000    -0.0475     3.8318     3.8318     0.0000
 36   0     6.0347     6.0000    -0.0347     3.8062     3.8062     0.0000
 37   0     6.0470     6.0000    -0.0470     3.8316     3.8316    -0.0000
 38   0     6.0078     6.0000    -0.0078     3.8439     3.8439     0.0000
 39   0     6.0406     6.0000    -0.0406     3.7837     3.7837    -0.0000
 40   0     6.0408     6.0000    -0.0408     3.7840     3.7840     0.0000
 41   0     6.1279     6.0000    -0.1279     3.9078     3.9078    -0.0000
 42   0     6.0062     6.0000    -0.0062     3.8429     3.8429    -0.0000
 43   0     6.0470     6.0000    -0.0470     3.8317     3.8317    -0.0000
 44   0     6.0350     6.0000    -0.0350     3.8066     3.8066    -0.0000
 45   0     6.0472     6.0000    -0.0472     3.8312     3.8312     0.0000
 46   0     6.0055     6.0000    -0.0055     3.8431     3.8431    -0.0000
 47   0     7.3826     7.0000    -0.3826     3.1477     3.1477    -0.0000
 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     0.9595     1.0000     0.0405     0.9912     0.9912     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     0.9502     1.0000     0.0498     0.9969     0.9969    -0.0000
 54   0     0.9503     1.0000     0.0497     0.9970     0.9970    -0.0000
 55   0     0.9504     1.0000     0.0496     0.9971     0.9971     0.0000
 56   0    29.1411    30.0000     0.8589     2.0420     2.0420     0.0000
 57   0     0.9498     1.0000     0.0502     0.9966     0.9966     0.0000
 58   0     0.9496     1.0000     0.0504     0.9964     0.9964    -0.0000
 59   0     0.9598     1.0000     0.0402     0.9912     0.9912    -0.0000
 60   0     0.9504     1.0000     0.0496     0.9802     0.9802     0.0000
 61   0     0.9495     1.0000     0.0505     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     0.9912     0.9912     0.0000
 64   0     0.9597     1.0000     0.0403     0.9912     0.9912    -0.0000
 65   0     0.9504     1.0000     0.0496     0.9802     0.9802     0.0000
 66   0     0.9495     1.0000     0.0505     0.9803     0.9803     0.0000
 67   0     0.9503     1.0000     0.0497     0.9802     0.9802    -0.0000
 68   0     0.9594     1.0000     0.0406     0.9912     0.9912     0.0000
 69   0     0.9499     1.0000     0.0501     0.9967     0.9967     0.0000
 70   0     0.9501     1.0000     0.0499     0.9967     0.9967     0.0000
 71   0     0.9596     1.0000     0.0404     0.9912     0.9912     0.0000
 72   0     0.9503     1.0000     0.0497     0.9802     0.9802     0.0000
 73   0     0.9494     1.0000     0.0506     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     0.9912     0.9912    -0.0000
 76   0     0.9502     1.0000     0.0498     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                1.376587
                0             6               5            6                1.376924
                0             6              48            1                0.991152
                1             6               2            6                1.377909
                1             6              49            1                0.988681
                2             6               3            6                1.374400
                2             6              50            1                0.992584
                3             6               4            6                1.374684
                3             6               6            6                0.990960
                4             6               5            6                1.378090
                4             6              51            1                0.992819
                5             6              52            1                0.988453
                6             6               7            6                1.314933
                6             6              25            6                1.312978
                7             6               8            6                1.161538
                7             6              47            7                1.276177
                8             6               9            6                1.536828
                8             6              76            1                0.988681
                9             6              10            6                1.161605
                9             6              53            1                0.988603
               10             6              11            6                1.314776
               10             6              47            7                1.275515
               11             6              12            6                1.314623
               11             6              41            6                0.990772
               12             6              13            7                1.278872
               12             6              40            6                1.160915
               13             7              14            6                1.280195
               13             7              56           30                0.469061
               14             6              15            6                1.313747
               14             6              39            6                1.160851
               15             6              16            6                1.314287
               15             6              33            6                0.990901
               16             6              17            6                1.161162
               16             6              20            7                1.276465
               17             6              18            6                1.537799
               17             6              54            1                0.988471
               18             6              19            6                1.161010
               18             6              55            1                0.988516
               19             6              20            7                1.277100
               19             6              21            6                1.315273
               20             7              56           30                0.465352
               21             6              22            6                1.313804
               21             6              27            6                0.990763
               22             6              23            6                1.161349
               22             6              26            7                1.279594
               23             6              24            6                1.537906
               23             6              57            1                0.988642
               24             6              25            6                1.160949
               24             6              58            1                0.988466
               25             6              26            7                1.279770
               26             7              56           30                0.469213
               27             6              28            6                1.374345
               27             6              32            6                1.375460
               28             6              29            6                1.377742
               28             6              59            1                0.992932
               29             6              30            6                1.376965
               29             6              60            1                0.988531
               30             6              31            6                1.376822
               30             6              61            1                0.991197
               31             6              32            6                1.377961
               31             6              62            1                0.988482
               32             6              63            1                0.992825
               33             6              34            6                1.375076
               33             6              38            6                1.374218
               34             6              35            6                1.377772
               34             6              64            1                0.992799
               35             6              36            6                1.377074
               35             6              65            1                0.988585
               36             6              37            6                1.376433
               36             6              66            1                0.991185
               37             6              38            6                1.378158
               37             6              67            1                0.988533
               38             6              68            1                0.992711
               39             6              40            6                1.538441
               39             6              69            1                0.988491
               40             6              70            1                0.988434
               41             6              42            6                1.374857
               41             6              46            6                1.375621
               42             6              43            6                1.377819
               42             6              71            1                0.992703
               43             6              44            6                1.376832
               43             6              72            1                0.988656
               44             6              45            6                1.377204
               44             6              73            1                0.991026
               45             6              46            6                1.377136
               45             6              74            1                0.988581
               46             6              75            1                0.992809
               47             7              56           30                0.466089
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.1188562877
# -----------------------------------------------------------
$ 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:    -3687.9969479839
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 2
   prop. index: 1
   Number of Alpha Electrons                174.9998893218 
   Number of Beta  Electrons                174.9998893218 
   Total number of  Electrons               349.9997786437 
   Exchange energy                         -249.6761677391 
   Correlation energy                       -12.2826306067 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9587983458 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9969479839 
# -----------------------------------------------------------
$ 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:               4240
     Surface Area:        2155.5638442126
     Dielectric Energy:     -0.0302617715
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 2
   prop. index: 1
        Van der Waals Correction:       -0.1188263525
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 3
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 3
   prop. index: 1
        SCF Energy:    -3687.9982198722
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 3
   prop. index: 1
   Number of Alpha Electrons                174.9998902762 
   Number of Beta  Electrons                174.9998902762 
   Total number of  Electrons               349.9997805523 
   Exchange energy                         -249.6592073922 
   Correlation energy                       -12.2803291825 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9395365747 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9982198722 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 3
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4239
     Surface Area:        2156.6886296672
     Dielectric Energy:     -0.0299777796
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 3
   prop. index: 1
        Van der Waals Correction:       -0.1187906935
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 4
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 4
   prop. index: 1
        SCF Energy:    -3687.9986975905
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 4
   prop. index: 1
   Number of Alpha Electrons                174.9998796611 
   Number of Beta  Electrons                174.9998796611 
   Total number of  Electrons               349.9997593222 
   Exchange energy                         -249.6614752003 
   Correlation energy                       -12.2804758662 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9419510665 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9986975905 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 4
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4243
     Surface Area:        2155.8606396610
     Dielectric Energy:     -0.0297907742
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 4
   prop. index: 1
        Van der Waals Correction:       -0.1187897554
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 5
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 5
   prop. index: 1
        SCF Energy:    -3687.9427208612
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 5
   prop. index: 1
   Number of Alpha Electrons                174.9999014433 
   Number of Beta  Electrons                174.9999014433 
   Total number of  Electrons               349.9998028866 
   Exchange energy                         -249.6469760058 
   Correlation energy                       -12.2833809703 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9303569761 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9427208612 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 5
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4217
     Surface Area:        2157.0098961597
     Dielectric Energy:     -0.0302415699
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 5
   prop. index: 1
        Van der Waals Correction:       -0.1182659621
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 6
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 6
   prop. index: 1
        SCF Energy:    -3687.9426702939
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 6
   prop. index: 1
   Number of Alpha Electrons                174.9998992778 
   Number of Beta  Electrons                174.9998992778 
   Total number of  Electrons               349.9997985555 
   Exchange energy                         -249.6467307568 
   Correlation energy                       -12.2833736521 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9301044089 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9426702939 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 6
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4218
     Surface Area:        2157.7154537501
     Dielectric Energy:     -0.0302468890
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 6
   prop. index: 1
        Van der Waals Correction:       -0.1182790745
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 7
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 7
   prop. index: 1
        SCF Energy:    -3687.9426899166
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 7
   prop. index: 1
   Number of Alpha Electrons                174.9998993417 
   Number of Beta  Electrons                174.9998993417 
   Total number of  Electrons               349.9997986833 
   Exchange energy                         -249.6470030507 
   Correlation energy                       -12.2834080551 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9304111058 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9426899166 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 7
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4218
     Surface Area:        2157.7176914581
     Dielectric Energy:     -0.0302477454
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 7
   prop. index: 1
        Van der Waals Correction:       -0.1182822187
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 8
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 8
   prop. index: 1
        SCF Energy:    -3687.9428087614
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 8
   prop. index: 1
   Number of Alpha Electrons                174.9998998768 
   Number of Beta  Electrons                174.9998998768 
   Total number of  Electrons               349.9997997535 
   Exchange energy                         -249.6488550942 
   Correlation energy                       -12.2836435626 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9324986568 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9428087614 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 8
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4219
     Surface Area:        2157.6949715184
     Dielectric Energy:     -0.0302553013
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 8
   prop. index: 1
        Van der Waals Correction:       -0.1183026944
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 9
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 9
   prop. index: 1
        SCF Energy:    -3687.9429275929
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 9
   prop. index: 1
   Number of Alpha Electrons                174.9999004803 
   Number of Beta  Electrons                174.9999004803 
   Total number of  Electrons               349.9998009606 
   Exchange energy                         -249.6508143232 
   Correlation energy                       -12.2838901061 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9347044293 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9429275929 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 9
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4219
     Surface Area:        2157.6563343684
     Dielectric Energy:     -0.0302666008
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 9
   prop. index: 1
        Van der Waals Correction:       -0.1183244044
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 10
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 10
   prop. index: 1
        SCF Energy:    -3687.9430394812
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 10
   prop. index: 1
   Number of Alpha Electrons                174.9999010958 
   Number of Beta  Electrons                174.9999010958 
   Total number of  Electrons               349.9998021916 
   Exchange energy                         -249.6527399240 
   Correlation energy                       -12.2841300429 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9368699669 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9430394812 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 10
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4220
     Surface Area:        2157.6050700593
     Dielectric Energy:     -0.0302806058
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 10
   prop. index: 1
        Van der Waals Correction:       -0.1183458264
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 11
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 11
   prop. index: 1
        SCF Energy:    -3687.9431444821
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 11
   prop. index: 1
   Number of Alpha Electrons                174.9999017049 
   Number of Beta  Electrons                174.9999017049 
   Total number of  Electrons               349.9998034098 
   Exchange energy                         -249.6546226101 
   Correlation energy                       -12.2843624339 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9389850440 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9431444821 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 11
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4222
     Surface Area:        2157.5436607915
     Dielectric Energy:     -0.0302967974
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 11
   prop. index: 1
        Van der Waals Correction:       -0.1183668499
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 12
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 12
   prop. index: 1
        SCF Energy:    -3687.9432429387
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 12
   prop. index: 1
   Number of Alpha Electrons                174.9999022929 
   Number of Beta  Electrons                174.9999022929 
   Total number of  Electrons               349.9998045858 
   Exchange energy                         -249.6564574846 
   Correlation energy                       -12.2845868912 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9410443759 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9432429387 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 12
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4223
     Surface Area:        2157.4745181265
     Dielectric Energy:     -0.0303147101
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 12
   prop. index: 1
        Van der Waals Correction:       -0.1183874111
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 13
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 13
   prop. index: 1
        SCF Energy:    -3687.9433351225
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 13
   prop. index: 1
   Number of Alpha Electrons                174.9999028488 
   Number of Beta  Electrons                174.9999028488 
   Total number of  Electrons               349.9998056977 
   Exchange energy                         -249.6582414524 
   Correlation energy                       -12.2848032223 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9430446747 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9433351225 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 13
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4225
     Surface Area:        2157.3998676737
     Dielectric Energy:     -0.0303339539
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 13
   prop. index: 1
        Van der Waals Correction:       -0.1184074666
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 14
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 14
   prop. index: 1
        SCF Energy:    -3687.9434214347
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 14
   prop. index: 1
   Number of Alpha Electrons                174.9999033634 
   Number of Beta  Electrons                174.9999033634 
   Total number of  Electrons               349.9998067269 
   Exchange energy                         -249.6599718926 
   Correlation energy                       -12.2850113275 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9449832200 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9434214347 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 14
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4228
     Surface Area:        2157.3217056704
     Dielectric Energy:     -0.0303541644
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 14
   prop. index: 1
        Van der Waals Correction:       -0.1184269802
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 15
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 15
   prop. index: 1
        SCF Energy:    -3687.9435021272
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 15
   prop. index: 1
   Number of Alpha Electrons                174.9999038313 
   Number of Beta  Electrons                174.9999038313 
   Total number of  Electrons               349.9998076627 
   Exchange energy                         -249.6616480768 
   Correlation energy                       -12.2852112542 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9468593311 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9435021272 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 15
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4229
     Surface Area:        2157.2417062903
     Dielectric Energy:     -0.0303750623
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 15
   prop. index: 1
        Van der Waals Correction:       -0.1184459340
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 16
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 16
   prop. index: 1
        SCF Energy:    -3687.9435775819
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 16
   prop. index: 1
   Number of Alpha Electrons                174.9999042481 
   Number of Beta  Electrons                174.9999042481 
   Total number of  Electrons               349.9998084962 
   Exchange energy                         -249.6632679427 
   Correlation energy                       -12.2854029446 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9486708873 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9435775819 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 16
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4232
     Surface Area:        2157.1613406358
     Dielectric Energy:     -0.0303963752
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 16
   prop. index: 1
        Van der Waals Correction:       -0.1184642995
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 17
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 17
   prop. index: 1
        SCF Energy:    -3687.9436480874
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 17
   prop. index: 1
   Number of Alpha Electrons                174.9999046129 
   Number of Beta  Electrons                174.9999046129 
   Total number of  Electrons               349.9998092258 
   Exchange energy                         -249.6648327630 
   Correlation energy                       -12.2855866888 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9504194518 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9436480874 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 17
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4230
     Surface Area:        2157.0816815871
     Dielectric Energy:     -0.0304179089
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 17
   prop. index: 1
        Van der Waals Correction:       -0.1184820830
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 18
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 18
   prop. index: 1
        SCF Energy:    -3687.9437140770
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 18
   prop. index: 1
   Number of Alpha Electrons                174.9999049248 
   Number of Beta  Electrons                174.9999049248 
   Total number of  Electrons               349.9998098497 
   Exchange energy                         -249.6663420864 
   Correlation energy                       -12.2857625654 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9521046519 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9437140770 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 18
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4229
     Surface Area:        2157.0036759441
     Dielectric Energy:     -0.0304394635
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 18
   prop. index: 1
        Van der Waals Correction:       -0.1184992683
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 19
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 19
   prop. index: 1
        SCF Energy:    -3687.9437756901
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 19
   prop. index: 1
   Number of Alpha Electrons                174.9999051851 
   Number of Beta  Electrons                174.9999051851 
   Total number of  Electrons               349.9998103701 
   Exchange energy                         -249.6677979542 
   Correlation energy                       -12.2859308537 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9537288078 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9437756901 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 19
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4230
     Surface Area:        2156.9279440871
     Dielectric Energy:     -0.0304609721
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 19
   prop. index: 1
        Van der Waals Correction:       -0.1185158713
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 20
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 20
   prop. index: 1
        SCF Energy:    -3687.9438332725
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 20
   prop. index: 1
   Number of Alpha Electrons                174.9999053955 
   Number of Beta  Electrons                174.9999053955 
   Total number of  Electrons               349.9998107910 
   Exchange energy                         -249.6691967656 
   Correlation energy                       -12.2860917730 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9552885386 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9438332725 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 20
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4230
     Surface Area:        2156.8550003451
     Dielectric Energy:     -0.0304821172
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 20
   prop. index: 1
        Van der Waals Correction:       -0.1185318877
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 21
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 21
   prop. index: 1
        SCF Energy:    -3687.9438870938
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 21
   prop. index: 1
   Number of Alpha Electrons                174.9999055586 
   Number of Beta  Electrons                174.9999055586 
   Total number of  Electrons               349.9998111172 
   Exchange energy                         -249.6705441637 
   Correlation energy                       -12.2862455197 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9567896834 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9438870938 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 21
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4227
     Surface Area:        2156.7851894894
     Dielectric Energy:     -0.0305029928
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 21
   prop. index: 1
        Van der Waals Correction:       -0.1185473263
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 22
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 22
   prop. index: 1
        SCF Energy:    -3687.9439373618
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 22
   prop. index: 1
   Number of Alpha Electrons                174.9999056774 
   Number of Beta  Electrons                174.9999056774 
   Total number of  Electrons               349.9998113547 
   Exchange energy                         -249.6718400139 
   Correlation energy                       -12.2863923903 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9582324042 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9439373618 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 22
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4226
     Surface Area:        2156.7187095772
     Dielectric Energy:     -0.0305234632
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 22
   prop. index: 1
        Van der Waals Correction:       -0.1185621989
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 23
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 23
   prop. index: 1
        SCF Energy:    -3687.9439843921
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 23
   prop. index: 1
   Number of Alpha Electrons                174.9999057549 
   Number of Beta  Electrons                174.9999057549 
   Total number of  Electrons               349.9998115098 
   Exchange energy                         -249.6730871074 
   Correlation energy                       -12.2865326448 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9596197522 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9439843921 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 23
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4227
     Surface Area:        2156.6556626265
     Dielectric Energy:     -0.0305435299
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 23
   prop. index: 1
        Van der Waals Correction:       -0.1185765193
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 24
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 24
   prop. index: 1
        SCF Energy:    -3687.9440283413
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 24
   prop. index: 1
   Number of Alpha Electrons                174.9999057947 
   Number of Beta  Electrons                174.9999057947 
   Total number of  Electrons               349.9998115894 
   Exchange energy                         -249.6742843210 
   Correlation energy                       -12.2866665671 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9609508882 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9440283413 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 24
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4227
     Surface Area:        2156.5960889413
     Dielectric Energy:     -0.0305630275
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 24
   prop. index: 1
        Van der Waals Correction:       -0.1185902991
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 25
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 25
   prop. index: 1
        SCF Energy:    -3687.9440695018
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 25
   prop. index: 1
   Number of Alpha Electrons                174.9999058000 
   Number of Beta  Electrons                174.9999058000 
   Total number of  Electrons               349.9998116001 
   Exchange energy                         -249.6754348694 
   Correlation energy                       -12.2867944607 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9622293301 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9440695018 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 25
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4229
     Surface Area:        2156.5399396890
     Dielectric Energy:     -0.0305819909
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 25
   prop. index: 1
        Van der Waals Correction:       -0.1186035584
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 26
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 26
   prop. index: 1
        SCF Energy:    -3687.9441079840
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 26
   prop. index: 1
   Number of Alpha Electrons                174.9999057741 
   Number of Beta  Electrons                174.9999057741 
   Total number of  Electrons               349.9998115483 
   Exchange energy                         -249.6765398573 
   Correlation energy                       -12.2869165258 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9634563831 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9441079840 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 26
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4230
     Surface Area:        2156.4871584498
     Dielectric Energy:     -0.0306003877
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 26
   prop. index: 1
        Van der Waals Correction:       -0.1186163058
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 27
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 27
   prop. index: 1
        SCF Energy:    -3687.9441440347
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 27
   prop. index: 1
   Number of Alpha Electrons                174.9999057202 
   Number of Beta  Electrons                174.9999057202 
   Total number of  Electrons               349.9998114403 
   Exchange energy                         -249.6775995990 
   Correlation energy                       -12.2870330226 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9646326216 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9441440347 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 27
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4227
     Surface Area:        2156.4376331216
     Dielectric Energy:     -0.0306181524
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 27
   prop. index: 1
        Van der Waals Correction:       -0.1186285562
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 28
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 28
   prop. index: 1
        SCF Energy:    -3687.9685026462
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 28
   prop. index: 1
   Number of Alpha Electrons                174.9999284435 
   Number of Beta  Electrons                174.9999284435 
   Total number of  Electrons               349.9998568869 
   Exchange energy                         -249.6201578958 
   Correlation energy                       -12.2796197420 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.8997776378 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9685026462 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 28
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4235
     Surface Area:        2162.6988521495
     Dielectric Energy:     -0.0310379950
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 28
   prop. index: 1
        Van der Waals Correction:       -0.1188290434
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 29
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 29
   prop. index: 1
        SCF Energy:    -3687.9804448204
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 29
   prop. index: 1
   Number of Alpha Electrons                174.9999368300 
   Number of Beta  Electrons                174.9999368300 
   Total number of  Electrons               349.9998736599 
   Exchange energy                         -249.7112870945 
   Correlation energy                       -12.2866896765 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9979767710 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9804448204 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 29
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4232
     Surface Area:        2155.6157870384
     Dielectric Energy:     -0.0304915309
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 29
   prop. index: 1
        Van der Waals Correction:       -0.1190890408
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 30
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 30
   prop. index: 1
        SCF Energy:    -3687.9858006790
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 30
   prop. index: 1
   Number of Alpha Electrons                174.9999393441 
   Number of Beta  Electrons                174.9999393441 
   Total number of  Electrons               349.9998786882 
   Exchange energy                         -249.6022476654 
   Correlation energy                       -12.2763907141 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.8786383795 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9858006790 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 30
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4248
     Surface Area:        2166.7736515061
     Dielectric Energy:     -0.0310716345
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 30
   prop. index: 1
        Van der Waals Correction:       -0.1187833117
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 31
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 31
   prop. index: 1
        SCF Energy:    -3687.9915011411
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 31
   prop. index: 1
   Number of Alpha Electrons                174.9999752755 
   Number of Beta  Electrons                174.9999752755 
   Total number of  Electrons               349.9999505509 
   Exchange energy                         -249.6687941228 
   Correlation energy                       -12.2820165116 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9508106344 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9915011411 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 31
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4260
     Surface Area:        2160.4108284646
     Dielectric Energy:     -0.0304476913
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 31
   prop. index: 1
        Van der Waals Correction:       -0.1189349471
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 32
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 32
   prop. index: 1
        SCF Energy:    -3687.9942540957
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 32
   prop. index: 1
   Number of Alpha Electrons                174.9999714437 
   Number of Beta  Electrons                174.9999714437 
   Total number of  Electrons               349.9999428875 
   Exchange energy                         -249.6948837224 
   Correlation energy                       -12.2845147059 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9793984283 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9942540957 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 32
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4253
     Surface Area:        2158.5666445910
     Dielectric Energy:     -0.0300085183
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 32
   prop. index: 1
        Van der Waals Correction:       -0.1188736222
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 33
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 33
   prop. index: 1
        SCF Energy:    -3687.9959450260
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 33
   prop. index: 1
   Number of Alpha Electrons                174.9999798124 
   Number of Beta  Electrons                174.9999798124 
   Total number of  Electrons               349.9999596248 
   Exchange energy                         -249.6771802316 
   Correlation energy                       -12.2830709464 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9602511779 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9959450260 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 33
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4257
     Surface Area:        2161.2953432832
     Dielectric Energy:     -0.0299239491
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 33
   prop. index: 1
        Van der Waals Correction:       -0.1188833687
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 34
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 34
   prop. index: 1
        SCF Energy:    -3687.9963789043
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 34
   prop. index: 1
   Number of Alpha Electrons                174.9999905432 
   Number of Beta  Electrons                174.9999905432 
   Total number of  Electrons               349.9999810864 
   Exchange energy                         -249.6757262572 
   Correlation energy                       -12.2829921388 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9587183960 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9963789043 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 34
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4244
     Surface Area:        2157.2462074349
     Dielectric Energy:     -0.0298262086
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 34
   prop. index: 1
        Van der Waals Correction:       -0.1188938727
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 35
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 35
   prop. index: 1
        SCF Energy:    -3687.9977317022
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 35
   prop. index: 1
   Number of Alpha Electrons                174.9999315150 
   Number of Beta  Electrons                174.9999315150 
   Total number of  Electrons               349.9998630300 
   Exchange energy                         -249.6977115404 
   Correlation energy                       -12.2851409413 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9828524817 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9977317022 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 35
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4233
     Surface Area:        2154.8954107368
     Dielectric Energy:     -0.0296207047
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 35
   prop. index: 1
        Van der Waals Correction:       -0.1188759962
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 36
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 36
   prop. index: 1
        SCF Energy:    -3687.9981954578
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 36
   prop. index: 1
   Number of Alpha Electrons                174.9999386467 
   Number of Beta  Electrons                174.9999386467 
   Total number of  Electrons               349.9998772933 
   Exchange energy                         -249.6784390077 
   Correlation energy                       -12.2833560136 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9617950214 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9981954578 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 36
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4233
     Surface Area:        2158.4879072236
     Dielectric Energy:     -0.0296702488
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 36
   prop. index: 1
        Van der Waals Correction:       -0.1188209844
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 37
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 37
   prop. index: 1
        SCF Energy:    -3687.9760487579
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 37
   prop. index: 1
   Number of Alpha Electrons                174.9999477000 
   Number of Beta  Electrons                174.9999477000 
   Total number of  Electrons               349.9998954001 
   Exchange energy                         -249.6889086116 
   Correlation energy                       -12.2848324167 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9737410282 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9760487579 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 37
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4228
     Surface Area:        2153.0906906249
     Dielectric Energy:     -0.0304316947
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 37
   prop. index: 1
        Van der Waals Correction:       -0.1191562414
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 38
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 38
   prop. index: 1
        SCF Energy:    -3687.9838821790
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 38
   prop. index: 1
   Number of Alpha Electrons                174.9999557220 
   Number of Beta  Electrons                174.9999557220 
   Total number of  Electrons               349.9999114439 
   Exchange energy                         -249.6692032929 
   Correlation energy                       -12.2828379368 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9520412297 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9838821790 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 38
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4229
     Surface Area:        2152.3488345835
     Dielectric Energy:     -0.0305292168
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 38
   prop. index: 1
        Van der Waals Correction:       -0.1191208543
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 39
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 39
   prop. index: 1
        SCF Energy:    -3687.9903544887
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 39
   prop. index: 1
   Number of Alpha Electrons                174.9999866520 
   Number of Beta  Electrons                174.9999866520 
   Total number of  Electrons               349.9999733041 
   Exchange energy                         -249.6591584700 
   Correlation energy                       -12.2813937274 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9405521974 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9903544887 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 39
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4232
     Surface Area:        2152.9656393549
     Dielectric Energy:     -0.0304522236
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 39
   prop. index: 1
        Van der Waals Correction:       -0.1189627142
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 40
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 40
   prop. index: 1
        SCF Energy:    -3687.9938259685
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 40
   prop. index: 1
   Number of Alpha Electrons                175.0000198193 
   Number of Beta  Electrons                175.0000198193 
   Total number of  Electrons               350.0000396386 
   Exchange energy                         -249.6651314291 
   Correlation energy                       -12.2819760906 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9471075197 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9938259685 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 40
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4225
     Surface Area:        2153.8596415539
     Dielectric Energy:     -0.0302704077
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 40
   prop. index: 1
        Van der Waals Correction:       -0.1188953280
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 41
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 41
   prop. index: 1
        SCF Energy:    -3687.9959694442
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 41
   prop. index: 1
   Number of Alpha Electrons                175.0000162419 
   Number of Beta  Electrons                175.0000162419 
   Total number of  Electrons               350.0000324837 
   Exchange energy                         -249.6723921179 
   Correlation energy                       -12.2824604804 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9548525983 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9959694442 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 41
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4236
     Surface Area:        2154.7355048483
     Dielectric Energy:     -0.0300421422
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 41
   prop. index: 1
        Van der Waals Correction:       -0.1188615488
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 42
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 42
   prop. index: 1
        SCF Energy:    -3687.9973966392
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 42
   prop. index: 1
   Number of Alpha Electrons                174.9999937906 
   Number of Beta  Electrons                174.9999937906 
   Total number of  Electrons               349.9999875812 
   Exchange energy                         -249.6684763037 
   Correlation energy                       -12.2816421312 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9501184349 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9973966392 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 42
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4250
     Surface Area:        2159.0526061004
     Dielectric Energy:     -0.0299028478
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 42
   prop. index: 1
        Van der Waals Correction:       -0.1187624231
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 43
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 43
   prop. index: 1
        SCF Energy:    -3687.9982834237
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 43
   prop. index: 1
   Number of Alpha Electrons                174.9999519082 
   Number of Beta  Electrons                174.9999519082 
   Total number of  Electrons               349.9999038164 
   Exchange energy                         -249.6753756077 
   Correlation energy                       -12.2821436273 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9575192350 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9982834237 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 43
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4235
     Surface Area:        2157.5335071301
     Dielectric Energy:     -0.0297346683
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 43
   prop. index: 1
        Van der Waals Correction:       -0.1187819676
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 44
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 44
   prop. index: 1
        SCF Energy:    -3687.9986707309
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 44
   prop. index: 1
   Number of Alpha Electrons                174.9999241844 
   Number of Beta  Electrons                174.9999241844 
   Total number of  Electrons               349.9998483687 
   Exchange energy                         -249.6808368394 
   Correlation energy                       -12.2826606046 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9634974440 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9986707309 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 44
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4250
     Surface Area:        2157.5521768593
     Dielectric Energy:     -0.0296163410
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 44
   prop. index: 1
        Van der Waals Correction:       -0.1188073914
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 45
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 45
   prop. index: 1
        SCF Energy:    -3687.9981944071
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 45
   prop. index: 1
   Number of Alpha Electrons                175.0000040411 
   Number of Beta  Electrons                175.0000040411 
   Total number of  Electrons               350.0000080822 
   Exchange energy                         -249.6754662214 
   Correlation energy                       -12.2820179822 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9574842037 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9981944071 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 45
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4246
     Surface Area:        2158.7635627979
     Dielectric Energy:     -0.0296426942
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 45
   prop. index: 1
        Van der Waals Correction:       -0.1187508008
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 46
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 46
   prop. index: 1
        SCF Energy:    -3687.9988230626
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 46
   prop. index: 1
   Number of Alpha Electrons                174.9999387209 
   Number of Beta  Electrons                174.9999387209 
   Total number of  Electrons               349.9998774419 
   Exchange energy                         -249.6776683870 
   Correlation energy                       -12.2822007981 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9598691852 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9988230626 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 46
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4242
     Surface Area:        2157.7103810888
     Dielectric Energy:     -0.0296181823
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 46
   prop. index: 1
        Van der Waals Correction:       -0.1187869488
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 47
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 47
   prop. index: 1
        SCF Energy:    -3687.9989658096
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 47
   prop. index: 1
   Number of Alpha Electrons                174.9999172999 
   Number of Beta  Electrons                174.9999172999 
   Total number of  Electrons               349.9998345998 
   Exchange energy                         -249.6624228165 
   Correlation energy                       -12.2810113596 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9434341761 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9989658096 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 47
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4241
     Surface Area:        2157.7466553170
     Dielectric Energy:     -0.0297113616
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 47
   prop. index: 1
        Van der Waals Correction:       -0.1187775806
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 48
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 48
   prop. index: 1
        SCF Energy:    -3687.9988544903
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 48
   prop. index: 1
   Number of Alpha Electrons                174.9998901922 
   Number of Beta  Electrons                174.9998901922 
   Total number of  Electrons               349.9997803845 
   Exchange energy                         -249.6869073738 
   Correlation energy                       -12.2835361976 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9704435714 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9988544903 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 48
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4232
     Surface Area:        2152.7327610479
     Dielectric Energy:     -0.0295858016
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 48
   prop. index: 1
        Van der Waals Correction:       -0.1188572271
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 49
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 49
   prop. index: 1
        SCF Energy:    -3687.9990011206
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 49
   prop. index: 1
   Number of Alpha Electrons                174.9999005852 
   Number of Beta  Electrons                174.9999005852 
   Total number of  Electrons               349.9998011704 
   Exchange energy                         -249.6688231259 
   Correlation energy                       -12.2818651284 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9506882543 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9990011206 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 49
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4231
     Surface Area:        2154.9113867988
     Dielectric Energy:     -0.0296886684
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 49
   prop. index: 1
        Van der Waals Correction:       -0.1188168444
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 50
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 50
   prop. index: 1
        SCF Energy:    -3687.9990247675
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 50
   prop. index: 1
   Number of Alpha Electrons                174.9999054281 
   Number of Beta  Electrons                174.9999054281 
   Total number of  Electrons               349.9998108562 
   Exchange energy                         -249.6675701823 
   Correlation energy                       -12.2817499460 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9493201284 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9990247675 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 50
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4234
     Surface Area:        2154.9776517846
     Dielectric Energy:     -0.0296917782
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 50
   prop. index: 1
        Van der Waals Correction:       -0.1188093208
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 51
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 51
   prop. index: 1
        SCF Energy:    -3687.9990555357
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 51
   prop. index: 1
   Number of Alpha Electrons                174.9999061477 
   Number of Beta  Electrons                174.9999061477 
   Total number of  Electrons               349.9998122954 
   Exchange energy                         -249.6697292434 
   Correlation energy                       -12.2820398867 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9517691302 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9990555357 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 51
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4231
     Surface Area:        2153.9972250472
     Dielectric Energy:     -0.0296713150
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 51
   prop. index: 1
        Van der Waals Correction:       -0.1188110046
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 52
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 52
   prop. index: 1
        SCF Energy:    -3687.9990651051
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 52
   prop. index: 1
   Number of Alpha Electrons                174.9999029849 
   Number of Beta  Electrons                174.9999029849 
   Total number of  Electrons               349.9998059698 
   Exchange energy                         -249.6679354784 
   Correlation energy                       -12.2818865610 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9498220393 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9990651051 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 52
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4236
     Surface Area:        2153.9874710983
     Dielectric Energy:     -0.0296780107
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 52
   prop. index: 1
        Van der Waals Correction:       -0.1188122881
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 53
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 53
   prop. index: 1
        SCF Energy:    -3687.9990760644
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 53
   prop. index: 1
   Number of Alpha Electrons                174.9998891416 
   Number of Beta  Electrons                174.9998891416 
   Total number of  Electrons               349.9997782832 
   Exchange energy                         -249.6737970340 
   Correlation energy                       -12.2824301339 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9562271679 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9990760644 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 53
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4240
     Surface Area:        2153.3349785618
     Dielectric Energy:     -0.0296375075
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 53
   prop. index: 1
        Van der Waals Correction:       -0.1188224578
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 54
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 54
   prop. index: 1
        SCF Energy:    -3687.9990806227
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 54
   prop. index: 1
   Number of Alpha Electrons                174.9998829990 
   Number of Beta  Electrons                174.9998829990 
   Total number of  Electrons               349.9997659980 
   Exchange energy                         -249.6742001718 
   Correlation energy                       -12.2824074949 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9566076668 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9990806227 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 54
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4243
     Surface Area:        2153.5218787778
     Dielectric Energy:     -0.0296360322
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 54
   prop. index: 1
        Van der Waals Correction:       -0.1188256723
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 55
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 55
   prop. index: 1
        SCF Energy:    -3687.9990879348
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 55
   prop. index: 1
   Number of Alpha Electrons                174.9998800852 
   Number of Beta  Electrons                174.9998800852 
   Total number of  Electrons               349.9997601704 
   Exchange energy                         -249.6732199519 
   Correlation energy                       -12.2822379559 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9554579077 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9990879348 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 55
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4242
     Surface Area:        2154.0740691112
     Dielectric Energy:     -0.0296418974
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 55
   prop. index: 1
        Van der Waals Correction:       -0.1188200424
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 56
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 56
   prop. index: 1
        SCF Energy:    -3687.9990890089
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 56
   prop. index: 1
   Number of Alpha Electrons                174.9998773670 
   Number of Beta  Electrons                174.9998773670 
   Total number of  Electrons               349.9997547340 
   Exchange energy                         -249.6727504220 
   Correlation energy                       -12.2821841260 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9549345480 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9990890089 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 56
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4240
     Surface Area:        2154.1384492299
     Dielectric Energy:     -0.0296460725
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 56
   prop. index: 1
        Van der Waals Correction:       -0.1188190592
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 57
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 57
   prop. index: 1
        SCF Energy:    -3687.9990909497
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 57
   prop. index: 1
   Number of Alpha Electrons                174.9998762356 
   Number of Beta  Electrons                174.9998762356 
   Total number of  Electrons               349.9997524712 
   Exchange energy                         -249.6725446526 
   Correlation energy                       -12.2821646462 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9547092988 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9990909497 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 57
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4236
     Surface Area:        2154.1746247716
     Dielectric Energy:     -0.0296489200
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 57
   prop. index: 1
        Van der Waals Correction:       -0.1188167583
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 58
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 58
   prop. index: 1
        SCF Energy:    -3687.9990911695
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 58
   prop. index: 1
   Number of Alpha Electrons                174.9998745719 
   Number of Beta  Electrons                174.9998745719 
   Total number of  Electrons               349.9997491439 
   Exchange energy                         -249.6726966417 
   Correlation energy                       -12.2821826135 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -261.9548792552 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3687.9990911695 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 58
   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:     -0.0296489460
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 58
   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     6.0351     6.0000    -0.0351     3.8064     3.8064    -0.0000
  1   0     6.0474     6.0000    -0.0474     3.8319     3.8319     0.0000
  2   0     6.0069     6.0000    -0.0069     3.8443     3.8443    -0.0000
  3   0     6.1245     6.0000    -0.1245     3.9057     3.9057     0.0000
  4   0     6.0082     6.0000    -0.0082     3.8444     3.8444    -0.0000
  5   0     6.0473     6.0000    -0.0473     3.8323     3.8323     0.0000
  6   0     5.9935     6.0000     0.0065     3.7614     3.7614     0.0000
  7   0     5.9098     6.0000     0.0902     3.9676     3.9676    -0.0000
  8   0     6.0405     6.0000    -0.0405     3.7859     3.7859     0.0000
  9   0     6.0407     6.0000    -0.0407     3.7856     3.7856    -0.0000
 10   0     5.9083     6.0000     0.0917     3.9675     3.9675    -0.0000
 11   0     5.9957     6.0000     0.0043     3.7624     3.7624    -0.0000
 12   0     5.9076     6.0000     0.0924     3.9677     3.9677     0.0000
 13   0     7.3820     7.0000    -0.3820     3.1588     3.1588    -0.0000
 14   0     5.9094     6.0000     0.0906     3.9675     3.9675    -0.0000
 15   0     5.9941     6.0000     0.0059     3.7612     3.7612     0.0000
 16   0     5.9083     6.0000     0.0917     3.9672     3.9672    -0.0000
 17   0     6.0404     6.0000    -0.0404     3.7866     3.7866     0.0000
 18   0     6.0407     6.0000    -0.0407     3.7861     3.7861     0.0000
 19   0     5.9086     6.0000     0.0914     3.9672     3.9672     0.0000
 20   0     7.3818     7.0000    -0.3818     3.1589     3.1589     0.0000
 21   0     5.9938     6.0000     0.0062     3.7615     3.7615    -0.0000
 22   0     5.9096     6.0000     0.0904     3.9672     3.9672    -0.0000
 23   0     6.0406     6.0000    -0.0406     3.7860     3.7860    -0.0000
 24   0     6.0411     6.0000    -0.0411     3.7860     3.7860    -0.0000
 25   0     5.9082     6.0000     0.0918     3.9671     3.9671     0.0000
 26   0     7.3816     7.0000    -0.3816     3.1587     3.1587     0.0000
 27   0     6.1264     6.0000    -0.1264     3.9064     3.9064    -0.0000
 28   0     6.0064     6.0000    -0.0064     3.8434     3.8434    -0.0000
 29   0     6.0471     6.0000    -0.0471     3.8319     3.8319    -0.0000
 30   0     6.0352     6.0000    -0.0352     3.8064     3.8064    -0.0000
 31   0     6.0471     6.0000    -0.0471     3.8320     3.8320     0.0000
 32   0     6.0072     6.0000    -0.0072     3.8440     3.8440    -0.0000
 33   0     6.1266     6.0000    -0.1266     3.9067     3.9067    -0.0000
 34   0     6.0066     6.0000    -0.0066     3.8435     3.8435    -0.0000
 35   0     6.0476     6.0000    -0.0476     3.8323     3.8323    -0.0000
 36   0     6.0347     6.0000    -0.0347     3.8062     3.8062    -0.0000
 37   0     6.0470     6.0000    -0.0470     3.8317     3.8317    -0.0000
 38   0     6.0074     6.0000    -0.0074     3.8438     3.8438    -0.0000
 39   0     6.0402     6.0000    -0.0402     3.7859     3.7859    -0.0000
 40   0     6.0405     6.0000    -0.0405     3.7866     3.7866    -0.0000
 41   0     6.1283     6.0000    -0.1283     3.9083     3.9083    -0.0000
 42   0     6.0062     6.0000    -0.0062     3.8432     3.8432    -0.0000
 43   0     6.0471     6.0000    -0.0471     3.8319     3.8319     0.0000
 44   0     6.0349     6.0000    -0.0349     3.8065     3.8065    -0.0000
 45   0     6.0474     6.0000    -0.0474     3.8316     3.8316    -0.0000
 46   0     6.0056     6.0000    -0.0056     3.8428     3.8428     0.0000
 47   0     7.3819     7.0000    -0.3819     3.1588     3.1588     0.0000
 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     0.9594     1.0000     0.0406     0.9912     0.9912    -0.0000
 51   0     0.9596     1.0000     0.0404     0.9912     0.9912    -0.0000
 52   0     0.9503     1.0000     0.0497     0.9802     0.9802    -0.0000
 53   0     0.9500     1.0000     0.0500     0.9968     0.9968    -0.0000
 54   0     0.9502     1.0000     0.0498     0.9970     0.9970    -0.0000
 55   0     0.9503     1.0000     0.0497     0.9970     0.9970     0.0000
 56   0    29.1446    30.0000     0.8554     2.0439     2.0439    -0.0000
 57   0     0.9500     1.0000     0.0500     0.9969     0.9969    -0.0000
 58   0     0.9499     1.0000     0.0501     0.9969     0.9969    -0.0000
 59   0     0.9598     1.0000     0.0402     0.9913     0.9913    -0.0000
 60   0     0.9504     1.0000     0.0496     0.9802     0.9802    -0.0000
 61   0     0.9495     1.0000     0.0505     0.9803     0.9803    -0.0000
 62   0     0.9503     1.0000     0.0497     0.9802     0.9802     0.0000
 63   0     0.9596     1.0000     0.0404     0.9913     0.9913    -0.0000
 64   0     0.9595     1.0000     0.0405     0.9912     0.9912    -0.0000
 65   0     0.9503     1.0000     0.0497     0.9802     0.9802    -0.0000
 66   0     0.9495     1.0000     0.0505     0.9803     0.9803    -0.0000
 67   0     0.9503     1.0000     0.0497     0.9801     0.9801    -0.0000
 68   0     0.9596     1.0000     0.0404     0.9912     0.9912    -0.0000
 69   0     0.9501     1.0000     0.0499     0.9970     0.9970    -0.0000
 70   0     0.9503     1.0000     0.0497     0.9970     0.9970    -0.0000
 71   0     0.9597     1.0000     0.0403     0.9912     0.9912    -0.0000
 72   0     0.9503     1.0000     0.0497     0.9802     0.9802    -0.0000
 73   0     0.9494     1.0000     0.0506     0.9802     0.9802    -0.0000
 74   0     0.9503     1.0000     0.0497     0.9802     0.9802    -0.0000
 75   0     0.9598     1.0000     0.0402     0.9913     0.9913    -0.0000
 76   0     0.9499     1.0000     0.0501     0.9970     0.9970    -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                1.376511
                0             6               5            6                1.376930
                0             6              48            1                0.991176
                1             6               2            6                1.378335
                1             6              49            1                0.988639
                2             6               3            6                1.374271
                2             6              50            1                0.992571
                3             6               4            6                1.373854
                3             6               6            6                0.991800
                4             6               5            6                1.378160
                4             6              51            1                0.992869
                5             6              52            1                0.988482
                6             6               7            6                1.311060
                6             6              25            6                1.311277
                7             6               8            6                1.162027
                7             6              47            7                1.278505
                8             6               9            6                1.539952
                8             6              76            1                0.988310
                9             6              10            6                1.162141
                9             6              53            1                0.988228
               10             6              11            6                1.311634
               10             6              47            7                1.277818
               11             6              12            6                1.312592
               11             6              41            6                0.991400
               12             6              13            7                1.277984
               12             6              40            6                1.161907
               13             7              14            6                1.278473
               13             7              56           30                0.468710
               14             6              15            6                1.311609
               14             6              39            6                1.161597
               15             6              16            6                1.311182
               15             6              33            6                0.991632
               16             6              17            6                1.161969
               16             6              20            7                1.278336
               17             6              18            6                1.540874
               17             6              54            1                0.988105
               18             6              19            6                1.161729
               18             6              55            1                0.988152
               19             6              20            7                1.277721
               19             6              21            6                1.311989
               20             7              56           30                0.469185
               21             6              22            6                1.310953
               21             6              27            6                0.991737
               22             6              23            6                1.162023
               22             6              26            7                1.278131
               23             6              24            6                1.540390
               23             6              57            1                0.988251
               24             6              25            6                1.161821
               24             6              58            1                0.988068
               25             6              26            7                1.278364
               26             7              56           30                0.468587
               27             6              28            6                1.374078
               27             6              32            6                1.374098
               28             6              29            6                1.377937
               28             6              59            1                0.992940
               29             6              30            6                1.377035
               29             6              60            1                0.988508
               30             6              31            6                1.376579
               30             6              61            1                0.991209
               31             6              32            6                1.378442
               31             6              62            1                0.988540
               32             6              63            1                0.992846
               33             6              34            6                1.374125
               33             6              38            6                1.374442
               34             6              35            6                1.378231
               34             6              64            1                0.992777
               35             6              36            6                1.376884
               35             6              65            1                0.988613
               36             6              37            6                1.376666
               36             6              66            1                0.991190
               37             6              38            6                1.378065
               37             6              67            1                0.988498
               38             6              68            1                0.992841
               39             6              40            6                1.540851
               39             6              69            1                0.988137
               40             6              70            1                0.988047
               41             6              42            6                1.374998
               41             6              46            6                1.374951
               42             6              43            6                1.377952
               42             6              71            1                0.992733
               43             6              44            6                1.376944
               43             6              72            1                0.988623
               44             6              45            6                1.377112
               44             6              73            1                0.991049
               45             6              46            6                1.377416
               45             6              74            1                0.988593
               46             6              75            1                0.992853
               47             7              56           30                0.468854
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 58
   prop. index: 1
        Van der Waals Correction:       -0.1188162713
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 58
   prop. index: 1
       Filename                          : /scratch/jalbertsma/ZnTPP-OPT/ZnTPP-OPT.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) :        0.0229768968
        Electronic Contribution:
                  0    
      0       0.035427
      1       0.028642
      2       0.073510
        Nuclear Contribution:
                  0    
      0      -0.042501
      1      -0.029869
      2      -0.079002
        Total Dipole moment:
                  0    
      0      -0.007074
      1      -0.001228
      2      -0.005492
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     1 
    Coordinates:
               0 C     -1.351865745959   -0.142408128931    0.213979454465
               1 C     -0.824394974400    0.488112340014   -0.913146529442
               2 C      0.555721692807    0.597201082123   -1.073719451799
               3 C      1.430465591478    0.074171509534   -0.110871748334
               4 C      0.889755659005   -0.558277819112    1.017685865526
               5 C     -0.490390566327   -0.663650074091    1.179654963545
               6 C      2.904327867434    0.178047816821   -0.285987118630
               7 C      3.479375983705    1.459258545154   -0.304686495258
               8 C      2.737172701833    2.680048710419   -0.101554943676
               9 C      3.629494331321    3.703656060385   -0.206104007495
              10 C      4.916859040843    3.107634795494   -0.471001449058
              11 C      6.099928446463    3.842725588050   -0.649353020073
              12 C      7.367579335330    3.269202396877   -0.838098568927
              13 N      7.660265698077    1.934597784675   -0.805506909768
              14 C      9.007147451530    1.822450977313   -1.009681138643
              15 C      9.743923229176    0.627271766572   -1.033968348853
              16 C      9.178625494442   -0.654121637186   -0.930170539044
              17 C      9.947057375836   -1.875451008050   -0.898096733213
              18 C      9.053437095103   -2.899005767566   -0.805784793369
              19 C      7.739592754855   -2.302662548336   -0.780698235387
              20 N      7.844267476314   -0.940847546616   -0.848003169482
              21 C      6.545514452704   -3.036760737234   -0.699409732255
              22 C      5.267131820227   -2.462019501518   -0.616038778974
              23 C      4.039441954823   -3.221046476930   -0.632345213742
              24 C      3.022022436663   -2.323262176976   -0.517150224785
              25 C      3.628811579377   -1.016223998027   -0.429966494776
              26 N      4.987795105712   -1.127421698631   -0.520811375507
              27 C      6.638186060018   -4.522162841334   -0.707283870214
              28 C      7.124351067669   -5.202515019003   -1.832603891317
              29 C      7.208311649156   -6.593745572583   -1.839145332549
              30 C      6.811636484471   -7.325684182459   -0.719630865329
              31 C      6.327582924408   -6.658343754483    0.405799429468
              32 C      6.239069847077   -5.267396872950    0.411189478309
              33 C     11.220261739388    0.725538800364   -1.193375413244
              34 C     12.005766005426    1.341045166321   -0.208750902034
              35 C     13.388715989344    1.430419888286   -0.357385043477
              36 C     14.006970557192    0.909753988781   -1.494322435011
              37 C     13.234236491322    0.298034692671   -2.481684781431
              38 C     11.851746371455    0.204943426052   -2.331846795983
              39 C      9.582272027370    3.129579992194   -1.220638793281
              40 C      8.564147043330    4.027844481268   -1.114474779312
              41 C      6.003456307954    5.327847956198   -0.647729867380
              42 C      5.287319318795    5.996508985992   -1.650676961732
              43 C      5.200286258851    7.387484300969   -1.652998261399
              44 C      5.824469515096    8.130135029833   -0.650402051366
              45 C      6.538001115834    7.474471881742    0.353231922727
              46 C      6.629534720658    6.083624310209    0.353379284623
              47 N      4.799649888124    1.746170747739   -0.517352822005
              48 H     -2.433983409884   -0.227770961699    0.339754861035
              49 H     -1.491885250825    0.894783197238   -1.676874052487
              50 H      0.965784996557    1.084369767250   -1.961709949783
              51 H      1.561698430441   -0.964754430745    1.777632074650
              52 H     -0.894748334828   -1.155111929401    2.068008856593
              53 H      3.434362745400    4.768288305402   -0.099418917203
              54 H     11.032033406002   -1.942724602488   -0.929534720287
              55 H      9.267381995942   -3.963779299851   -0.747788131598
              56 Zn     6.346739519910    0.403144678523   -0.453902873335
              57 H      3.964444769824   -4.301064355477   -0.737236476559
              58 H      1.953717977296   -2.527046375882   -0.510970503627
              59 H      7.430678387726   -4.632019176659   -2.712814307346
              60 H      7.583350574517   -7.109223238411   -2.726723148137
              61 H      6.879197300089   -8.416296049535   -0.724448065623
              62 H      6.018585073901   -7.223855620639    1.288380973984
              63 H      5.864359560426   -4.746737168258    1.295882080986
              64 H     11.524968675534    1.744074958280    0.685965564520
              65 H     13.987267161833    1.906971694062    0.422886602523
              66 H     15.091113810991    0.980653145012   -1.611113428860
              67 H     13.709945026543   -0.107725479883   -3.377935464323
              68 H     11.248158107056   -0.269510816834   -3.109485249596
              69 H     10.627707817284    3.333158845601   -1.441334824660
              70 H      8.615990157789    5.107934011366   -1.231171499887
              71 H      4.802535590770    5.416147620654   -2.439567777476
              72 H      4.643703877770    7.894001328441   -2.445367339604
              73 H      5.754674427987    9.220637623064   -0.651292116036
              74 H      7.025855680325    8.049345457021    1.144253588557
              75 H      7.185385467364    5.571725633474    1.142735463604
              76 H      1.671739548509    2.746387598797    0.106560319372
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     2 
    Coordinates:
               0 C     -1.357069266042   -0.140272287557    0.201415360391
               1 C     -0.825910750584    0.486103895294   -0.926289445865
               2 C      0.554692690449    0.594284362312   -1.082901013943
               3 C      1.426115452872    0.074306914995   -0.115439349146
               4 C      0.881820215701   -0.554026079146    1.013645553725
               5 C     -0.498837261292   -0.658346190029    1.171652029025
               6 C      2.900567341952    0.177864850196   -0.285842929453
               7 C      3.475032231101    1.460740182867   -0.300421856403
               8 C      2.734227812115    2.682009325862   -0.095338802704
               9 C      3.627093972567    3.706253303879   -0.199007743507
              10 C      4.914762308808    3.111717037199   -0.465432666674
              11 C      6.099320315137    3.846068385166   -0.646725870614
              12 C      7.370104857679    3.273555085303   -0.827184945699
              13 N      7.664661751955    1.938133863521   -0.792885846887
              14 C      9.012094852204    1.824584053538   -1.000979668270
              15 C      9.747278379450    0.627128836368   -1.035398877481
              16 C      9.183513697207   -0.655963657948   -0.927718201453
              17 C      9.951040508164   -1.877756140070   -0.893852357339
              18 C      9.057164420994   -2.901950299944   -0.799963316270
              19 C      7.742654010599   -2.307146830871   -0.776090694797
              20 N      7.848706254735   -0.944276050559   -0.841085787284
              21 C      6.546547118635   -3.040589170998   -0.697012348983
              22 C      5.266827028908   -2.466909285248   -0.604798374513
              23 C      4.038819233432   -3.225067584081   -0.615386098775
              24 C      3.020733259446   -2.326822261671   -0.501202371241
              25 C      3.625629423645   -1.018789184889   -0.419951885082
              26 N      4.986004735794   -1.131428723662   -0.507737626269
              27 C      6.639154027377   -4.525973534954   -0.707631356109
              28 C      7.121412536524   -5.204546598464   -1.835660464485
              29 C      7.205549072863   -6.595717091180   -1.844399264377
              30 C      6.813097434600   -7.329235096974   -0.724425411043
              31 C      6.333020631878   -6.663579188062    0.403683213249
              32 C      6.244193100596   -5.272696664351    0.411291850886
              33 C     11.223164238098    0.725453998181   -1.199013609060
              34 C     12.011584326003    1.337495662965   -0.214611729441
              35 C     13.394125644109    1.426647529864   -0.366837552618
              36 C     14.008879873911    0.909343137485   -1.507183711751
              37 C     13.233119421219    0.301136884696   -2.494347214869
              38 C     11.851047064057    0.208134493171   -2.340924801439
              39 C      9.586637784782    3.132680686491   -1.205971632762
              40 C      8.568139003331    4.031390674428   -1.098280909428
              41 C      6.002557037494    5.331190848518   -0.647772190557
              42 C      5.289996614159    5.998173411271   -1.654343487986
              43 C      5.202824815588    7.389104640566   -1.658958917802
              44 C      5.823117762118    8.133249349648   -0.655050876384
              45 C      6.532960239027    7.479162080855    0.352203215937
              46 C      6.624796290540    6.088368015243    0.354623577256
              47 N      4.796655030758    1.749200497841   -0.509205102757
              48 H     -2.439595337215   -0.224834748624    0.324114731409
              49 H     -1.490871927981    0.890315593004   -1.693499168539
              50 H      0.967737159017    1.078302309981   -1.971228978602
              51 H      1.551246733301   -0.957901352330    1.777179353995
              52 H     -0.906133207925   -1.146494313660    2.060473389294
              53 H      3.431454115892    4.770682951517   -0.091486076640
              54 H     11.035953363722   -1.945393697710   -0.925794909915
              55 H      9.271852137768   -3.966503338531   -0.741194605414
              56 Zn     6.345590488912    0.402964963472   -0.464348648768
              57 H      3.963392645392   -4.305185526273   -0.718480466116
              58 H      1.952628248323   -2.531400459315   -0.494223215909
              59 H      7.424430503043   -4.632776706828   -2.716184656061
              60 H      7.577455543954   -7.109900189936   -2.734022748036
              61 H      6.880865192475   -8.419816727888   -0.730976154331
              62 H      6.027336010243   -7.230347832197    1.286596695377
              63 H      5.872583347251   -4.753330094672    1.298045508933
              64 H     11.533469275489    1.737949737795    0.682697355813
              65 H     13.995087763638    1.900442949109    0.413243618359
              66 H     15.092716167453    0.980127502351   -1.626802126800
              67 H     13.706117114306   -0.101964707788   -3.393207874544
              68 H     11.245023051514   -0.263577280256   -3.118329250822
              69 H     10.631980299994    3.337034024686   -1.426208069476
              70 H      8.620738915132    5.111582184852   -1.213342160193
              71 H      4.808319643195    5.416617112042   -2.444248992198
              72 H      4.649190362498    7.894407589106   -2.454142289572
              73 H      5.753180519738    9.223733645775   -0.657756635989
              74 H      7.017757561986    8.055222343650    1.144224712437
              75 H      7.177828038103    5.577691590330    1.146754000912
              76 H      1.668837489677    2.748742409733    0.112733222949
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     3 
    Coordinates:
               0 C     -1.366542592409   -0.123680502403    0.172438685900
               1 C     -0.824403780376    0.496431209612   -0.953458224301
               2 C      0.557748565332    0.598470087457   -1.099975129441
               3 C      1.419188974641    0.077716020895   -0.124223153596
               4 C      0.864220478441   -0.542852514162    1.003922974540
               5 C     -0.517993626908   -0.640991781286    1.151564384582
               6 C      2.895141645532    0.178073847318   -0.283209093520
               7 C      3.464750063540    1.465736564600   -0.299535836163
               8 C      2.725070592573    2.688088254518   -0.098954513320
               9 C      3.618803120985    3.713380855183   -0.199200133412
              10 C      4.908488925767    3.121749832777   -0.460558042661
              11 C      6.098621819340    3.852609613710   -0.637296703222
              12 C      7.376800907830    3.285033126634   -0.802653201976
              13 N      7.674711711414    1.948528512600   -0.777121636911
              14 C      9.023857849709    1.831707919050   -0.983028122991
              15 C      9.753290825453    0.628167831092   -1.038095137044
              16 C      9.193846960301   -0.659560863768   -0.933753461623
              17 C      9.959319452898   -1.882400303147   -0.904929617027
              18 C      9.065506887059   -2.907682106136   -0.807123956113
              19 C      7.750182184562   -2.315776522193   -0.775854144256
              20 N      7.858964473220   -0.952216301700   -0.846747842865
              21 C      6.549807733619   -3.045974449847   -0.688540810520
              22 C      5.266229004603   -2.477392437621   -0.577642944722
              23 C      4.037954944562   -3.233944387826   -0.572254513474
              24 C      3.018604036392   -2.335121122100   -0.460742384730
              25 C      3.618938330441   -1.024795919207   -0.396016305111
              26 N      4.980409599037   -1.140733675728   -0.488098403430
              27 C      6.645178269826   -4.531157955959   -0.703102306655
              28 C      7.126445829343   -5.205251354704   -1.834084854284
              29 C      7.215702885104   -6.596068424011   -1.845780601224
              30 C      6.830163697315   -7.333124504749   -0.725753671316
              31 C      6.352674213761   -6.671540708725    0.405864985858
              32 C      6.258728479374   -5.281080939986    0.416694197992
              33 C     11.228318332877    0.722784907076   -1.211051370443
              34 C     12.025775893968    1.324075955903   -0.227296432190
              35 C     13.407998086628    1.404363499243   -0.386538710870
              36 C     14.012999523101    0.888245092551   -1.532640917313
              37 C     13.228124338008    0.289091829174   -2.518096759123
              38 C     11.846317391918    0.204559202006   -2.357735804550
              39 C      9.597022083506    3.142094791881   -1.172757951984
              40 C      8.577917403798    4.041282374880   -1.061021892402
              41 C      5.998147084586    5.337413886161   -0.642238405029
              42 C      5.284322617763    5.998943157487   -1.651312492976
              43 C      5.189964921400    7.389377501307   -1.657752555900
              44 C      5.803613834864    8.137814202236   -0.652988870749
              45 C      6.513322265398    7.488696996381    0.357600461495
              46 C      6.612384062236    6.098475109406    0.362103093984
              47 N      4.786415823698    1.758708649099   -0.509118039566
              48 H     -2.450305089263   -0.203291093660    0.287232723701
              49 H     -1.481873947717    0.900780699209   -1.727002429752
              50 H      0.979764285598    1.078247482059   -1.986421440895
              51 H      1.526148599248   -0.945601338733    1.774498619667
              52 H     -0.934113533268   -1.123455674446    2.039381540332
              53 H      3.421532315252    4.777510482073   -0.089738284792
              54 H     11.044312672631   -1.950911274805   -0.939159863421
              55 H      9.282293445801   -3.971929424011   -0.747118231759
              56 Zn     6.338539728051    0.403792516160   -0.534658585213
              57 H      3.961389859339   -4.315018353933   -0.664161041439
              58 H      1.951163762364   -2.542794945444   -0.445164195981
              59 H      7.424685349135   -4.630484360581   -2.714305620368
              60 H      7.586378286558   -7.107137881913   -2.737683776339
              61 H      6.902020046295   -8.423425303583   -0.734695250402
              62 H      6.053168523949   -7.241134937008    1.289062159374
              63 H      5.889553751832   -4.764813562575    1.306225118417
              64 H     11.555259902578    1.722510766978    0.674861437139
              65 H     14.016404625531    1.869812507090    0.392773143269
              66 H     15.096677334875    0.951862888944   -1.657527542485
              67 H     13.693781789537   -0.114274429243   -3.420631867580
              68 H     11.233052829341   -0.261651899839   -3.132818232311
              69 H     10.643137175208    3.349581002153   -1.386218148259
              70 H      8.633713228770    5.122373242954   -1.165821381677
              71 H      4.806900949325    5.413744671382   -2.441145899190
              72 H      4.635594486466    7.890835543663   -2.454825829691
              73 H      5.727828301170    9.227889783729   -0.657073566242
              74 H      6.991960324627    8.068155169907    1.150869398872
              75 H      7.164461003965    5.591583219890    1.157291279995
              76 H      1.659311630330    2.755750467059    0.107905982183
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     4 
    Coordinates:
               0 C     -1.366894637925   -0.124023357762    0.159548635617
               1 C     -0.820994888036    0.491429401413   -0.967037692933
               2 C      0.561660027758    0.593376623662   -1.109087452889
               3 C      1.419901282333    0.077514751021   -0.127812949285
               4 C      0.861082821005   -0.539323878699    1.000602325028
               5 C     -0.521671931751   -0.637246624990    1.143682736513
               6 C      2.896540729920    0.177447336710   -0.283852446231
               7 C      3.462446127916    1.466711038118   -0.307526154999
               8 C      2.723710676552    2.688937158641   -0.101755717637
               9 C      3.617210440001    3.714086140035   -0.201325035192
              10 C      4.906348715541    3.123113457777   -0.467764564398
              11 C      6.099113228157    3.851355070042   -0.637855765497
              12 C      7.378663815342    3.285999471772   -0.798166187202
              13 N      7.677488283537    1.950447598616   -0.775299006398
              14 C      9.025515263258    1.832879628133   -0.982108094509
              15 C      9.752071427051    0.628488101454   -1.045461258858
              16 C      9.194811079443   -0.660901291259   -0.948442874596
              17 C      9.960569479671   -1.883627232440   -0.914235463148
              18 C      9.067283077288   -2.908692751291   -0.813947853932
              19 C      7.751409220022   -2.317501394263   -0.786446856612
              20 N      7.861605517749   -0.955113592330   -0.858023543112
              21 C      6.550310320806   -3.045231272759   -0.687907337978
              22 C      5.266812318125   -2.479107109358   -0.567606124120
              23 C      4.039115811246   -3.236580267118   -0.548780365838
              24 C      3.019924177958   -2.338148111130   -0.438129041465
              25 C      3.619264878567   -1.026667914741   -0.386830624143
              26 N      4.979843332114   -1.143523372032   -0.479297573144
              27 C      6.645624103153   -4.530740760015   -0.700040247766
              28 C      7.121869209054   -5.206549027424   -1.832209921069
              29 C      7.209671145962   -6.597496549387   -1.842781860756
              30 C      6.827149362351   -7.333049465864   -0.720770364437
              31 C      6.353549172329   -6.669928167923    0.411588760111
              32 C      6.261030488774   -5.279349491662    0.421429307751
              33 C     11.227495115507    0.723394391746   -1.217420347914
              34 C     12.025179736155    1.321273375999   -0.231618202158
              35 C     13.407420968123    1.401794687029   -0.390699035124
              36 C     14.012152990974    0.890131757145   -1.538932349441
              37 C     13.226935983784    0.296134519522   -2.527207582040
              38 C     11.845090782794    0.211243523528   -2.367103744038
              39 C      9.600389898461    3.144432143976   -1.158648387157
              40 C      8.581695700485    4.043213261330   -1.044885596245
              41 C      5.998744620118    5.336488080311   -0.640036275843
              42 C      5.287132138800    5.999462990292   -1.649835536039
              43 C      5.192238930056    7.389904305625   -1.654213936136
              44 C      5.803475547020    8.136963322081   -0.647006833218
              45 C      6.512169682697    7.486579034595    0.363482808727
              46 C      6.611984685474    6.096366533692    0.365946871927
              47 N      4.782956543826    1.761263593783   -0.514861576249
              48 H     -2.451037356675   -0.203660541250    0.270751718541
              49 H     -1.475874849206    0.892011775021   -1.744752390451
              50 H      0.986637603601    1.068799583436   -1.996426664873
              51 H      1.520333019220   -0.938503333562    1.775281801026
              52 H     -0.940865847890   -1.116112899731    2.032013118085
              53 H      3.420132356502    4.777490454319   -0.085358924648
              54 H     11.045591288268   -1.952464703814   -0.943544108027
              55 H      9.285445999391   -3.972148770764   -0.746619977849
              56 Zn     6.333037465754    0.403612116347   -0.590630389229
              57 H      3.961964999027   -4.318457879138   -0.630917905274
              58 H      1.952987766561   -2.547832001594   -0.413610848381
              59 H      7.416887769233   -4.633056986003   -2.714300795124
              60 H      7.576547555802   -7.109858436754   -2.735522868215
              61 H      6.897617994785   -8.423450762863   -0.728987001453
              62 H      6.056068194809   -7.238408726284    1.296198510032
              63 H      5.895026437243   -4.761944844842    1.311587630701
              64 H     11.554914800048    1.716010399464    0.672275304204
              65 H     14.016082795964    1.863681602615    0.390550808774
              66 H     15.095824938284    0.954095233106   -1.663714965387
              67 H     13.692335596742   -0.102795384958   -3.431847398868
              68 H     11.231509936572   -0.250388262751   -3.144621119909
              69 H     10.647855473520    3.353972451209   -1.363763644895
              70 H      8.640090406715    5.125206740001   -1.139263516703
              71 H      4.811970308821    5.415419616899   -2.441829651474
              72 H      4.639285885064    7.892429535877   -2.451614133463
              73 H      5.727177566784    9.227018572843   -0.649458950607
              74 H      6.989177071402    8.065021915984    1.158489378190
              75 H      7.162834837701    5.588579310680    1.161377676484
              76 H      1.659140349972    2.756884579354    0.110783693368
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     5 
    Coordinates:
               0 C     -1.224617089304   -0.217209831951    0.569525854839
               1 C     -0.680149589646    0.335941546458   -0.589553353612
               2 C      0.701438827007    0.459317140785   -0.725011628451
               3 C      1.560450746134    0.027301932110    0.295470482989
               4 C      1.002838942448   -0.526643030599    1.456662009745
               5 C     -0.378954424436   -0.646053363609    1.592906713862
               6 C      3.036239937694    0.152616106825    0.145899681208
               7 C      3.553016343517    1.456583242509   -0.014546616998
               8 C      2.794138660898    2.684088966245    0.057258644826
               9 C      3.664470436939    3.710210662807   -0.211342879361
              10 C      4.969269527360    3.121447103961   -0.422124266071
              11 C      6.169375673110    3.854836862339   -0.741404694026
              12 C      7.479764137762    3.308978288706   -0.724105057969
              13 N      7.582709809740    2.039075058759   -0.274982830105
              14 C      8.964422867602    1.852473706618   -0.507726629205
              15 C      9.711345936290    0.652694071953   -0.603899859128
              16 C      9.170956309519   -0.651276976746   -0.651529623871
              17 C      9.926420117343   -1.879117941428   -0.752645813712
              18 C      9.018146530622   -2.905005912244   -0.820827058863
              19 C      7.699552432630   -2.316288284449   -0.733686588250
              20 N      7.848109070922   -0.953124162016   -0.622592045721
              21 C      6.459111116547   -3.049663320760   -0.773426378798
              22 C      5.185017778187   -2.503357024285   -0.467650209605
              23 C      3.931581135230   -3.193865268091   -0.437854828099
              24 C      3.035768988013   -2.265838536153   -0.082409223848
              25 C      3.786484827513   -1.046850568465    0.071273247944
              26 N      5.186465890728   -1.234088331044   -0.004108835654
              27 C      6.525638065070   -4.506758720029   -1.072235913759
              28 C      6.957923319487   -4.958968432357   -2.326913296841
              29 C      7.018510551426   -6.322990017279   -2.606846336385
              30 C      6.652688597664   -7.255307194438   -1.635684115957
              31 C      6.223744398842   -6.815833194201   -0.383014942175
              32 C      6.158445312938   -5.451986722147   -0.103782943083
              33 C     11.185095570755    0.774282366183   -0.776831070354
              34 C     11.983519471565    1.309885447634    0.243631229365
              35 C     13.363712994200    1.416515473643    0.082157539139
              36 C     13.965923170740    0.993351280622   -1.102841096909
              37 C     13.180201630784    0.461088287842   -2.125282003991
              38 C     11.800404639065    0.350076383891   -1.963047864155
              39 C      9.662814053496    3.073006681041   -0.816777909049
              40 C      8.709446025119    4.000746318615   -0.966796924729
              41 C      6.033226626661    5.309423153440   -1.029289521365
              42 C      5.335494316142    5.746818834736   -2.164120473546
              43 C      5.206174790388    7.107560503781   -2.436418685729
              44 C      5.768422547333    8.050701752537   -1.575924389795
              45 C      6.462469958085    7.625976883773   -0.442682931005
              46 C      6.596642297781    6.265241375723   -0.172171882607
              47 N      4.849214451697    1.758482687593   -0.280177133206
              48 H     -2.307919297291   -0.313409252378    0.675759340620
              49 H     -1.335198744909    0.670800859929   -1.397635390001
              50 H      1.125383349164    0.885946967004   -1.637305805059
              51 H      1.662121559693   -0.858573773227    2.262423419213
              52 H     -0.797213423949   -1.074847431079    2.506888797363
              53 H      3.439881346170    4.774054943580   -0.240901709932
              54 H     11.011094471229   -1.955330233661   -0.775561133075
              55 H      9.230753842508   -3.968674757023   -0.900914440300
              56 Zn     6.366718809133    0.403527434286   -0.295520926243
              57 H      3.755171456887   -4.230045688412   -0.717349949739
              58 H      1.954132325815   -2.375454242997   -0.054070091119
              59 H      7.239351494945   -4.230669868722   -3.091374663966
              60 H      7.350710038505   -6.659044502132   -3.592151863043
              61 H      6.701806395933   -8.324630576505   -1.855055537879
              62 H      5.940104255980   -7.539682232624    0.384964877594
              63 H      5.827838894184   -5.110580673220    0.880189905727
              64 H     11.515414927222    1.635305049391    1.175834615337
              65 H     13.972802943528    1.829360216597    0.890089576149
              66 H     15.047980110142    1.077812773853   -1.229445397757
              67 H     13.643537135313    0.131653663204   -3.058517063661
              68 H     11.186369247926   -0.062322493148   -2.767409286981
              69 H     10.725015543891    3.184434775381   -1.022452431907
              70 H      8.819996871407    5.038236848058   -1.273828593772
              71 H      4.898995289616    5.008799101622   -2.841555673853
              72 H      4.664905359904    7.432299673450   -3.328466558288
              73 H      5.665007754680    9.117601134818   -1.788316816847
              74 H      6.900873724245    8.359227352557    0.238741355195
              75 H      7.135525669427    5.935106178395    0.719229410412
              76 H      1.731548682648    2.759383482618    0.277028538387
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     6 
    Coordinates:
               0 C     -1.216955804403   -0.217286952360    0.613728237601
               1 C     -0.682394796262    0.334659507019   -0.550522218249
               2 C      0.697964264229    0.458501130238   -0.697600912697
               3 C      1.565646966645    0.028157888936    0.316240708465
               4 C      1.017945650815   -0.524536825219    1.482734398615
               5 C     -0.362614423661   -0.644421165473    1.630596047195
               6 C      3.040086154161    0.154136391843    0.154185768799
               7 C      3.554916840061    1.457549621369   -0.015099232986
               8 C      2.796269773868    2.685170244429    0.056829874251
               9 C      3.664879130713    3.710521723572   -0.220904485097
              10 C      4.969046494845    3.121533273797   -0.436110822075
              11 C      6.168221250992    3.855254115360   -0.761832940870
              12 C      7.478759551225    3.309379443322   -0.742891404743
              13 N      7.577301503258    2.042124346759   -0.292117604209
              14 C      8.961136335673    1.850089717147   -0.506483521208
              15 C      9.709573274733    0.651072651460   -0.595554952285
              16 C      9.169149707238   -0.652378018166   -0.652266786224
              17 C      9.924407667960   -1.880342033284   -0.753238496462
              18 C      9.015758727177   -2.905460073950   -0.830608651649
              19 C      7.696804341429   -2.316516393088   -0.747767890652
              20 N      7.846131322290   -0.953944184669   -0.631758346171
              21 C      6.455817556405   -3.050190028730   -0.793600811675
              22 C      5.181992645891   -2.503909281327   -0.485831376940
              23 C      3.926778429524   -3.191156958514   -0.448768253548
              24 C      3.035767714320   -2.261894006096   -0.080144240294
              25 C      3.790226134971   -1.044541931959    0.072342752909
              26 N      5.188260099515   -1.237360288564   -0.021506673288
              27 C      6.522780865881   -4.506765223857   -1.094940236112
              28 C      6.957013113987   -4.956681655918   -2.349775108080
              29 C      7.018013439897   -6.320185251705   -2.632135091848
              30 C      6.650684141999   -7.254289772286   -1.663264570780
              31 C      6.219855114499   -6.817117877903   -0.410435512493
              32 C      6.154144985076   -5.453789327545   -0.128787739172
              33 C     11.184736359404    0.773389548545   -0.755650435479
              34 C     11.974224600801    1.307781849671    0.272375022137
              35 C     13.355705886647    1.415163919481    0.122854419234
              36 C     13.968183483994    0.993953902843   -1.057569379346
              37 C     13.191430741031    0.462855069615   -2.087440430999
              38 C     11.810337590504    0.351095003025   -1.937160993486
              39 C      9.663334086221    3.069040058627   -0.815153392919
              40 C      8.711694031063    3.997986115644   -0.978953790475
              41 C      6.030962437086    5.309310198963   -1.052038455850
              42 C      5.331087582212    5.744385213481   -2.186451275071
              43 C      5.200654471771    7.104582537555   -2.460945137675
              44 C      5.763914232021    8.049516556238   -1.603086988178
              45 C      6.460068207072    7.627123779314   -0.470266310320
              46 C      6.595341330483    6.266931879821   -0.197564939441
              47 N      4.849381027691    1.759142471865   -0.289039181609
              48 H     -2.299293553090   -0.313835959090    0.729086279013
              49 H     -1.344291214072    0.668219040224   -1.353548152604
              50 H      1.114109646932    0.884207400704   -1.613909499421
              51 H      1.684045548274   -0.855056681589    2.283452972570
              52 H     -0.773069395011   -1.072211608415    2.548577683860
              53 H      3.439822423873    4.774204316737   -0.252600532491
              54 H     11.009145251536   -1.957246903385   -0.770028590719
              55 H      9.228334458989   -3.968968490401   -0.912854402318
              56 Zn     6.365362467067    0.403428066283   -0.308701631809
              57 H      3.745968276231   -4.226480432180   -0.728598909750
              58 H      1.954257916840   -2.369695185689   -0.041830436967
              59 H      7.239605018829   -4.226979402819   -3.112466861446
              60 H      7.351716383119   -6.654422952956   -3.617550967961
              61 H      6.700125110082   -8.323206734423   -1.884532870976
              62 H      5.935051970613   -7.542378172155    0.355780511113
              63 H      5.822081766370   -5.114202426496    0.855324346349
              64 H     11.498052799758    1.631672843256    1.201018954531
              65 H     13.957709760312    1.827071594572    0.936556170877
              66 H     15.051250153171    1.079003384085   -1.174799679568
              67 H     13.662849911975    0.134945756764   -3.017158266377
              68 H     11.203355503594   -0.060352281863   -2.747342035268
              69 H     10.727547615554    3.178726145845   -1.011122182872
              70 H      8.826351788246    5.034678633061   -1.287157269444
              71 H      4.893808714039    5.004963112159   -2.861850545285
              72 H      4.657723055798    7.427481919397   -3.352652184695
              73 H      5.659624669115    9.115989856184   -1.817189146179
              74 H      6.899265973485    8.361790319142    0.209119553224
              75 H      7.135860177616    5.938647143804    0.693528993588
              76 H      1.735001321363    2.761146808369    0.282664112974
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     7 
    Coordinates:
               0 C     -1.216546110958   -0.216870248515    0.614613589833
               1 C     -0.681998736435    0.334983260518   -0.549685227866
               2 C      0.698364537532    0.458704691802   -0.696836171090
               3 C      1.566075954676    0.028326319232    0.316970940417
               4 C      1.018379092428   -0.524243376685    1.483526967091
               5 C     -0.362183805065   -0.644012919001    1.631461521885
               6 C      3.040521452471    0.154289387942    0.154794917192
               7 C      3.555126459022    1.457627695701   -0.014913812049
               8 C      2.796361211409    2.685203259354    0.056923125100
               9 C      3.664851857195    3.710534726847   -0.221080609606
              10 C      4.969021621956    3.121544084935   -0.436347678408
              11 C      6.168096804286    3.855253355039   -0.762158817155
              12 C      7.478553368259    3.309351903355   -0.743349881117
              13 N      7.576988911998    2.042213269532   -0.292463373500
              14 C      8.960825435746    1.849758704785   -0.506384023501
              15 C      9.709352144738    0.650831419036   -0.595192743689
              16 C      9.169038174891   -0.652546960808   -0.652384002253
              17 C      9.924374763968   -1.880472968942   -0.753479674333
              18 C      9.015765849315   -2.905564105258   -0.831075942429
              19 C      7.696804808641   -2.316611684530   -0.748216854270
              20 N      7.846108585771   -0.954108339332   -0.631970108665
              21 C      6.455900953600   -3.050273807858   -0.793931024175
              22 C      5.182180622588   -2.503972225799   -0.486089568681
              23 C      3.926829252275   -3.190973253962   -0.448898813307
              24 C      3.036025795749   -2.261566448993   -0.079863651959
              25 C      3.790699368101   -1.044307821409    0.072710612971
              26 N      5.188654951143   -1.237563916149   -0.021601116162
              27 C      6.522843263654   -4.506819377936   -1.095456038383
              28 C      6.957107256287   -4.956566475368   -2.350345922890
              29 C      7.018080176533   -6.320028564828   -2.632915661155
              30 C      6.650705444426   -7.254272966196   -1.664198625028
              31 C      6.219883766114   -6.817279604743   -0.411303593263
              32 C      6.154202203019   -5.453993513481   -0.129447738269
              33 C     11.184565790858    0.773188232793   -0.754949400802
              34 C     11.973838554791    1.307493799076    0.273288958373
              35 C     13.355343128875    1.414960846652    0.124050897673
              36 C     13.968074398988    0.993909852432   -1.056298755290
              37 C     13.191548837726    0.462863520948   -2.086367014810
              38 C     11.810429455400    0.351020759500   -1.936368194065
              39 C      9.663187104460    3.068635785890   -0.815176096802
              40 C      8.711634412356    3.997728471568   -0.979354435937
              41 C      6.030738922129    5.309282430951   -1.052536314808
              42 C      5.330697586440    5.744163132303   -2.186928725613
              43 C      5.200127445522    7.104313858588   -2.461598608592
              44 C      5.763409228245    8.049411138562   -1.603936263056
              45 C      6.459709825214    7.627223759305   -0.471128652483
              46 C      6.595114679901    6.267078747974   -0.198250386307
              47 N      4.849461463577    1.759221113207   -0.288948108422
              48 H     -2.298886402021   -0.313314876292    0.730036902809
              49 H     -1.343908612971    0.668574918677   -1.352687698520
              50 H      1.114494511336    0.884353214761   -1.613178866819
              51 H      1.684487873114   -0.854728779720    2.284252442470
              52 H     -0.772629183237   -1.071702437586    2.549494488673
              53 H      3.439712856345    4.774196279523   -0.252927271487
              54 H     11.009113763656   -1.957373086035   -0.770216656287
              55 H      9.228374058745   -3.969055657759   -0.913462480727
              56 Zn     6.365223628884    0.403384207746   -0.310317623001
              57 H      3.745776212296   -4.226237417832   -0.728775078793
              58 H      1.954520876307   -2.369251533059   -0.041277111491
              59 H      7.239720528111   -4.226755094034   -3.112925762001
              60 H      7.351791583800   -6.654122776553   -3.618377789985
              61 H      6.700124237468   -8.323157198437   -1.885628614990
              62 H      5.935064812511   -7.542650070804    0.354802335709
              63 H      5.822161174252   -5.114554469715    0.854723064566
              64 H     11.497471019136    1.631269413627    1.201873607802
              65 H     13.957165701067    1.826820473951    0.937911639613
              66 H     15.051159759876    1.079026453403   -1.173307796334
              67 H     13.663165957211    0.135074158611   -3.016027201857
              68 H     11.203626027933   -0.060359866043   -2.746716555823
              69 H     10.727446520065    3.178225838574   -1.010911365121
              70 H      8.826491172521    5.034385586802   -1.287594039910
              71 H      4.893409846819    5.004617068200   -2.862186174548
              72 H      4.657075062777    7.427048216720   -3.353292777889
              73 H      5.659008417155    9.115847839207   -1.818169520729
              74 H      6.898915712535    8.362018887431    0.208113634791
              75 H      7.135733008541    5.938967648995    0.692846716830
              76 H      1.735111369513    2.761164128060    0.282849703209
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     8 
    Coordinates:
               0 C     -1.214094744105   -0.214048322805    0.618799537491
               1 C     -0.679218867408    0.337216811628   -0.545613930644
               2 C      0.701227139981    0.460097631325   -0.692765088396
               3 C      1.568767242956    0.029414013358    0.321092508842
               4 C      1.020679290940   -0.522351921272    1.487852045184
               5 C     -0.359957031846   -0.641317422883    1.635791515722
               6 C      3.043315452428    0.155240407033    0.158619269360
               7 C      3.556487652446    1.458101039067   -0.013606497711
               8 C      2.796918340689    2.685370938490    0.057586556929
               9 C      3.664681569447    3.710588298916   -0.221878589575
              10 C      4.968892156799    3.121581127617   -0.437365302030
              11 C      6.167334794695    3.855184932747   -0.763516474221
              12 C      7.477228097258    3.309080322809   -0.745660399843
              13 N      7.575131211262    2.042605583739   -0.294063954035
              14 C      8.958890914390    1.847655026310   -0.505749559377
              15 C      9.707932943053    0.649288396054   -0.593060063610
              16 C      9.168343921978   -0.653628498549   -0.653132863833
              17 C      9.924213852625   -1.881295403159   -0.755088216827
              18 C      9.015884260500   -2.906228094658   -0.833844186141
              19 C      7.696895653438   -2.317217781939   -0.750670333594
              20 N      7.846004415957   -0.955168979730   -0.633005839818
              21 C      6.456575146478   -3.050777323579   -0.795320092690
              22 C      5.183560826083   -2.504311883858   -0.487051659820
              23 C      3.927395954748   -3.189847951419   -0.449329577573
              24 C      3.037775745161   -2.259563165558   -0.078038538410
              25 C      3.793724511127   -1.042856682105    0.075193505511
              26 N      5.191233401456   -1.238731570341   -0.021464740464
              27 C      6.523356158240   -4.507138578015   -1.098021056840
              28 C      6.957752671787   -4.955812849964   -2.353284957516
              29 C      7.018521645061   -6.319009751099   -2.637198399619
              30 C      6.650902059768   -7.254143510238   -1.669442077576
              31 C      6.220210664703   -6.818285382633   -0.416099026538
              32 C      6.154741129889   -5.455270923878   -0.132910403568
              33 C     11.183433190472    0.771879718557   -0.751049985528
              34 C     11.971618065239    1.305638842626    0.278321995684
              35 C     13.353228722731    1.413647386931    0.130505019646
              36 C     13.967253801954    0.993598471594   -1.049534549057
              37 C     13.191894383140    0.462867831887   -2.080635556948
              38 C     11.810649158959    0.350499136780   -1.932044617493
              39 C      9.662174863678    3.066115068396   -0.815393466568
              40 C      8.711116301138    3.996104477794   -0.981570459188
              41 C      6.029343683114    5.309047804334   -1.054984721536
              42 C      5.328259733863    5.742686712935   -2.189261441684
              43 C      5.196799333730    7.102538464092   -2.465054207983
              44 C      5.760184214336    8.048683870284   -1.608625939351
              45 C      6.457394436250    7.627813267541   -0.475884557484
              46 C      6.593653751333    6.267969173359   -0.201877167586
              47 N      4.850037002561    1.759706546141   -0.287937875783
              48 H     -2.296494685719   -0.309765806898    0.734281067194
              49 H     -1.340930480369    0.671078741518   -1.348674038087
              50 H      1.117583813821    0.885386140229   -1.609173847413
              51 H      1.686560315445   -0.852660221943    2.288840520325
              52 H     -0.770668731166   -1.068357926606    2.554007592299
              53 H      3.439007863085    4.774113735743   -0.254672591078
              54 H     11.008959848571   -1.958142252002   -0.771726508881
              55 H      9.228708524568   -3.969611716307   -0.917108699040
              56 Zn     6.364325481861    0.403089004547   -0.320755561430
              57 H      3.744905179629   -4.224743272490   -0.729523345352
              58 H      1.956301339239   -2.366571156533   -0.038025871781
              59 H      7.240461690515   -4.225307876607   -3.115167799371
              60 H      7.352226589655   -6.652190394664   -3.622975092654
              61 H      6.700156126079   -8.322818606209   -1.891906967900
              62 H      5.935333619173   -7.544356257444    0.349322055136
              63 H      5.822913295885   -5.116775173920    0.851658637621
              64 H     11.494258319452    1.628692222154    1.206654543401
              65 H     13.954117402182    1.825213948808    0.945207475478
              66 H     15.050425276171    1.079143130442   -1.165431388997
              67 H     13.664517971156    0.135832443439   -3.010053153640
              68 H     11.204762964273   -0.060461588009   -2.743289515665
              69 H     10.726657591648    3.175161891621   -1.009956227200
              70 H      8.827118848876    5.032554110299   -1.290019282959
              71 H      4.890947976859    5.002346212044   -2.863629969009
              72 H      4.652993595894    7.424213618315   -3.356679016796
              73 H      5.655059819145    9.114885749123   -1.823693090886
              74 H      6.896619337061    8.363433737135    0.202456563027
              75 H      7.134880901750    5.940975463059    0.689258203446
              76 H      1.735739144337    2.761206814944    0.283883782805
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     9 
    Coordinates:
               0 C     -1.211560436152   -0.211212082856    0.623062526862
               1 C     -0.676346126968    0.339468648893   -0.541458490949
               2 C      0.704182979949    0.461524960653   -0.688589536132
               3 C      1.571543685607    0.030547729623    0.325330928567
               4 C      1.023053734230   -0.520414599085    1.492288187169
               5 C     -0.357656347903   -0.638592930345    1.640212363712
               6 C      3.046195919306    0.156268721703    0.162576108845
               7 C      3.557891101461    1.458616652489   -0.012209002904
               8 C      2.797490253718    2.685562154502    0.058321639637
               9 C      3.664500482831    3.710646848211   -0.222648104709
              10 C      4.968740134742    3.121604978760   -0.438355123426
              11 C      6.166519024315    3.855075845535   -0.764875769659
              12 C      7.475811232833    3.308747384271   -0.747974446602
              13 N      7.573247354869    2.042982891022   -0.295600533620
              14 C      8.956890293778    1.845431920688   -0.505039919855
              15 C      9.706462464965    0.647667745760   -0.590824229395
              16 C      9.167630193069   -0.654754573173   -0.653828123693
              17 C      9.924059381082   -1.882141717352   -0.756667167154
              18 C      9.016027117139   -2.906902654167   -0.836618806699
              19 C      7.697020207219   -2.317823239494   -0.753121946602
              20 N      7.845878300578   -0.956236602777   -0.633995058621
              21 C      6.457314660987   -3.051255190017   -0.796714835445
              22 C      5.185050098249   -2.504607135605   -0.488003066392
              23 C      3.928038118555   -3.188624978155   -0.449779765690
              24 C      3.039613852601   -2.257440372303   -0.076170134906
              25 C      3.796848744613   -1.041288782130    0.077785607647
              26 N      5.193868876352   -1.239909138314   -0.021218159083
              27 C      6.523896409835   -4.507419757320   -1.100659264203
              28 C      6.958419016406   -4.954971969764   -2.356316581746
              29 C      7.018947647631   -6.317889838129   -2.641641301637
              30 C      6.651054412413   -7.253949951574   -1.674894475205
              31 C      6.220504321967   -6.819277714447   -0.421083109818
              32 C      6.155283380394   -5.456548690988   -0.136494399606
              33 C     11.182248138584    0.770525218884   -0.747033406680
              34 C     11.969327173437    1.303741189218    0.283481814803
              35 C     13.351040255707    1.412327205424    0.137094734637
              36 C     13.966375161306    0.993311912115   -1.042635345787
              37 C     13.192201163899    0.462889546392   -2.074777157248
              38 C     11.810833443020    0.349959207156   -1.927602676762
              39 C      9.661093086869    3.063472993115   -0.815597936842
              40 C      8.710524656997    3.994377899799   -0.983829928558
              41 C      6.027906360085    5.308760871500   -1.057503052666
              42 C      5.325765326335    5.741108484546   -2.191672655520
              43 C      5.193419996982    7.100647183363   -2.468653503705
              44 C      5.756927141189    8.047878135511   -1.613516652059
              45 C      6.455059195700    7.628375193328   -0.480832383062
              46 C      6.592166936454    6.268845960937   -0.205630525868
              47 N      4.850650989196    1.760185549230   -0.286851711667
              48 H     -2.294020150255   -0.306213776108    0.738587384746
              49 H     -1.337851654373    0.673592699385   -1.344586045848
              50 H      1.120773876865    0.886458351082   -1.605058503512
              51 H      1.688699045357   -0.850528934411    2.293553041516
              52 H     -0.768642285202   -1.064983767860    2.558607741249
              53 H      3.438287217311    4.774032999794   -0.256424418738
              54 H     11.008813176493   -1.958924589091   -0.773205193864
              55 H      9.229068006312   -3.970175025822   -0.920792693045
              56 Zn     6.363396089543    0.402785423136   -0.331326333444
              57 H      3.744064694112   -4.223127585281   -0.730339289006
              58 H      1.958172027999   -2.363764946872   -0.034743492630
              59 H      7.241244512828   -4.223744091685   -3.117465333337
              60 H      7.352639523166   -6.650116659005   -3.627747470863
              61 H      6.700115121844   -8.322405117948   -1.898446883420
              62 H      5.935549297640   -7.546078527900    0.343616402493
              63 H      5.823679419431   -5.119037262133    0.848489453800
              64 H     11.490963203582    1.626048897001    1.211562628257
              65 H     13.950979685986    1.823605468317    0.952645828218
              66 H     15.049629919088    1.079312908017   -1.157413109643
              67 H     13.665843543876    0.136632090333   -3.003952584210
              68 H     11.205879590599   -0.060584040610   -2.739751856788
              69 H     10.725795082180    3.171972819029   -1.008998856216
              70 H      8.827699449280    5.030601559221   -1.292534348885
              71 H      4.888415505338    4.999944474570   -2.865108987711
              72 H      4.648850471159    7.421222547062   -3.360215406355
              73 H      5.651082951202    9.113834280228   -1.829467913309
              74 H      6.894316977113    8.364850720943    0.196564164300
              75 H      7.134010586804    5.943011375863    0.685551835690
              76 H      1.736383361847    2.761266614567    0.284998669352
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     10 
    Coordinates:
               0 C     -1.209124929108   -0.208564608173    0.627094708046
               1 C     -0.673584373702    0.341577597902   -0.537518089150
               2 C      0.707022562456    0.462885376446   -0.684607317303
               3 C      1.574206903489    0.031647933746    0.329385723323
               4 C      1.025330629204   -0.518568357831    1.496519853664
               5 C     -0.355448568546   -0.636033607040    1.644406817543
               6 C      3.048957327630    0.157303922969    0.166387919583
               7 C      3.559234961108    1.459140482950   -0.010816731947
               8 C      2.798033770719    2.685765725126    0.059079377383
               9 C      3.664319056318    3.710708374971   -0.223330952013
              10 C      4.968573749211    3.121615427796   -0.439242439175
              11 C      6.165705005927    3.854933654204   -0.766135909985
              12 C      7.474400459174    3.308375961872   -0.750123729480
              13 N      7.571473623091    2.043319720614   -0.296957292248
              14 C      8.954966218745    1.843244055856   -0.504302380807
              15 C      9.705046658362    0.646082064173   -0.588641632605
              16 C      9.166950299758   -0.655848091410   -0.654417735814
              17 C      9.923925335084   -1.882954429428   -0.758102240105
              18 C      9.016187353194   -2.907542383205   -0.839200055332
              19 C      7.697173029201   -2.318387047507   -0.755394020513
              20 N      7.845742042621   -0.957237686323   -0.634863851981
              21 C      6.458070274285   -3.051673769650   -0.798012417283
              22 C      5.186546658912   -2.504836664470   -0.488872483779
              23 C      3.928712526108   -3.187389069793   -0.450217389320
              24 C      3.041410569508   -2.255345847154   -0.074391063574
              25 C      3.799850389728   -1.039711869893    0.080307156204
              26 N      5.196373164730   -1.241015077470   -0.020870154087
              27 C      6.524427033693   -4.507642830206   -1.103181656385
              28 C      6.959059835801   -4.954102119323   -2.359224482711
              29 C      7.019327103967   -6.316746507186   -2.645929855069
              30 C      6.651149672347   -7.253705106403   -1.680171031606
              31 C      6.220742419823   -6.820186544537   -0.425903690614
              32 C      6.155790674220   -5.457736903413   -0.139944980520
              33 C     11.181096116826    0.769220101798   -0.743185045984
              34 C     11.967131246869    1.301935526425    0.288400633395
              35 C     13.348935556414    1.411095526221    0.143348314231
              36 C     13.965501693500    0.993072786283   -1.036096089669
              37 C     13.192446892817    0.462928592770   -2.069211630773
              38 C     11.810968985693    0.349439246442   -1.923359183859
              39 C      9.660017396049    3.060894743974   -0.815775241207
              40 C      8.709898907087    3.992669498921   -0.985972031596
              41 C      6.026527922108    5.308441490984   -1.059910510066
              42 C      5.323390783312    5.739538919858   -2.193989893155
              43 C      5.190230029348    7.098772401554   -2.472141917400
              44 C      5.753870882722    8.047050028735   -1.618263690635
              45 C      6.452871120629    7.628869626266   -0.485622664858
              46 C      6.590759673451    6.269647157579   -0.209243563662
              47 N      4.851257440112    1.760625710555   -0.285762022122
              48 H     -2.291640510376   -0.302913717461    0.742642743750
              49 H     -1.334889330040    0.675936306082   -1.340719489876
              50 H      1.123840067063    0.887494095933   -1.601125548744
              51 H      1.690747644100   -0.848484834544    2.298056293895
              52 H     -0.766698730363   -1.061820511834    2.562964198588
              53 H      3.437599956843    4.773962027199   -0.258055431094
              54 H     11.008687174115   -1.959666969184   -0.774546368982
              55 H      9.229429806747   -3.970708115244   -0.924250570524
              56 Zn     6.362502339042    0.402494729182   -0.341277554426
              57 H      3.743315917772   -4.221502039806   -0.731167747130
              58 H      1.960000682643   -2.361029189453   -0.031666560199
              59 H      7.242015195570   -4.222172620201   -3.119653082183
              60 H      7.352999842131   -6.648045921571   -3.632357482157
              61 H      6.700000812491   -8.321944839104   -1.904787918041
              62 H      5.935694184237   -7.547695733254    0.338087686409
              63 H      5.824405830966   -5.121182003124    0.845441305036
              64 H     11.487823622176    1.623526478995    1.216248910538
              65 H     13.947978841336    1.822111334019    0.959693776941
              66 H     15.048830783277    1.079527201610   -1.149829262987
              67 H     13.667046775751    0.137418380682   -2.998163457409
              68 H     11.206895320203   -0.060719185156   -2.736355254769
              69 H     10.724918621987    3.168882930072   -1.008110657455
              70 H      8.828189208671    5.028664056159   -1.294962611820
              71 H      4.885990866940    4.997580172029   -2.866515766726
              72 H      4.644940839619    7.418284600231   -3.363652385795
              73 H      5.647362851173    9.112766731498   -1.835088267085
              74 H      6.892174068436    8.366169852349    0.190851748713
              75 H      7.133183446454    5.944932038056    0.681991700397
              76 H      1.736995550598    2.761341627719    0.286117668662
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     11 
    Coordinates:
               0 C     -1.206794236963   -0.206103960205    0.630894140459
               1 C     -0.670939991175    0.343544333582   -0.533795518045
               2 C      0.709739656926    0.464176880587   -0.680823092530
               3 C      1.576751150167    0.032711211844    0.333251223558
               4 C      1.027504584683   -0.516815461945    1.500542214544
               5 C     -0.353339225675   -0.633639013625    1.648371907204
               6 C      3.051593974604    0.158339393006    0.170047294069
               7 C      3.560515716011    1.459669353746   -0.009436384541
               8 C      2.798547149579    2.685980159591    0.059853888657
               9 C      3.664137377469    3.710773399075   -0.223930647997
              10 C      4.968394535543    3.121614963716   -0.440030851528
              11 C      6.164897053700    3.854763317020   -0.767298130485
              12 C      7.473003564627    3.307972874744   -0.752110838133
              13 N      7.569810705614    2.043619743489   -0.298141877372
              14 C      8.953123390187    1.841100895066   -0.503543078138
              15 C      9.703689959513    0.644537003808   -0.586519298450
              16 C      9.166306617568   -0.656906884277   -0.654907792411
              17 C      9.923811983648   -1.883733369119   -0.759398309799
              18 C      9.016363499708   -2.908148440695   -0.841590724349
              19 C      7.697351562329   -2.318911444141   -0.757489652745
              20 N      7.845599625305   -0.958174520499   -0.635618002786
              21 C      6.458836326468   -3.052037393872   -0.799213783790
              22 C      5.188041052191   -2.505006371765   -0.489662079149
              23 C      3.929411456403   -3.186148806506   -0.450641611644
              24 C      3.043158597100   -2.253288803805   -0.072703407669
              25 C      3.802723315802   -1.038135987317    0.082751356873
              26 N      5.198743941096   -1.242051674896   -0.020430175883
              27 C      6.524945745731   -4.507812992259   -1.105584380637
              28 C      6.959673757294   -4.953211710357   -2.362003420185
              29 C      7.019661814219   -6.315589084959   -2.650054216857
              30 C      6.651191896246   -7.253415953875   -1.685258620174
              31 C      6.220927988070   -6.821015585680   -0.430549022559
              32 C      6.156262862949   -5.458838371410   -0.143254992092
              33 C     11.179982189224    0.767967445816   -0.739511152055
              34 C     11.965035827733    1.300224020070    0.293072778756
              35 C     13.346920744965    1.409951918888    0.149260924896
              36 C     13.964639583375    0.992878985945   -1.029921351191
              37 C     13.192637265718    0.462983893634   -2.063944143324
              38 C     11.811060912726    0.348940770345   -1.919320149963
              39 C      9.658954175734    3.058389271779   -0.815927158267
              40 C      8.709246448905    3.990987871977   -0.987995747555
              41 C      6.025210604212    5.308095461433   -1.062203383636
              42 C      5.321138227962    5.737986808565   -2.196208513503
              43 C      5.187229739104    7.096923845030   -2.475510190286
              44 C      5.751014054199    8.046207168674   -1.622854041485
              45 C      6.450828991831    7.629301168232   -0.490243320420
              46 C      6.589432577248    6.270376446997   -0.212708823042
              47 N      4.851851542992    1.761029580908   -0.284674353995
              48 H     -2.289361920219   -0.299861630197    0.746446645379
              49 H     -1.332050334837    0.678111306978   -1.337076374240
              50 H      1.126775836679    0.888490349315   -1.597380302574
              51 H      1.692701082271   -0.846531538368    2.302344600363
              52 H     -0.764843334385   -1.058866858245    2.567074619526
              53 H      3.436945851561    4.773901478672   -0.259566999223
              54 H     11.008582027473   -1.960370374263   -0.775754964038
              55 H      9.229792670991   -3.971212342428   -0.927483203913
              56 Zn     6.361647192041    0.402217266785   -0.350609600470
              57 H      3.742653260726   -4.219876829901   -0.732004240013
              58 H      1.961779494894   -2.358372084185   -0.028794553167
              59 H      7.242770649050   -4.220603746862   -3.121728341314
              60 H      7.353310076669   -6.645990093689   -3.636794251685
              61 H      6.699819742872   -8.321445458699   -1.910913348903
              62 H      5.935772985586   -7.549209702564    0.332750168715
              63 H      5.825091515120   -5.123209591941    0.842520262521
              64 H     11.484845040354    1.621128410078    1.220707500178
              65 H     13.945121376477    1.820730358916    0.966346940694
              66 H     15.048034505919    1.079781867581   -1.142683761625
              67 H     13.668133425532    0.138188961960   -2.992690735589
              68 H     11.207814881642   -0.060864802026   -2.733106177148
              69 H     10.724035458076    3.165900344570   -1.007291166391
              70 H      8.828594629862    5.026751607048   -1.297299233126
              71 H      4.883677492798    4.995263752735   -2.867848539513
              72 H      4.641264905473    7.415411906242   -3.366980010933
              73 H      5.643896712026    9.111691445995   -1.840537547233
              74 H      6.890188092594    8.367394055035    0.185334275419
              75 H      7.132400272640    5.946738707972    0.678584488091
              76 H      1.737573880807    2.761430895578    0.287234410368
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     12 
    Coordinates:
               0 C     -1.204569081816   -0.203822606256    0.634467180949
               1 C     -0.668413411575    0.345374063579   -0.530285435417
               2 C      0.712334127303    0.465400435370   -0.677233306209
               3 C      1.579176404598    0.033736492777    0.336930090386
               4 C      1.029575157668   -0.515154337057    1.504359108224
               5 C     -0.351329028430   -0.631403375752    1.652113260512
               6 C      3.054106078391    0.159370650468    0.173554612115
               7 C      3.561732923456    1.460201051090   -0.008071845448
               8 C      2.799030048795    2.686204229400    0.060640834805
               9 C      3.663955383208    3.710842358356   -0.224452170262
              10 C      4.968203878202    3.121605872314   -0.440725898478
              11 C      6.164097863859    3.854569347911   -0.768366368766
              12 C      7.471625403731    3.307544030978   -0.753942867625
              13 N      7.568255437871    2.043887035904   -0.299165042635
              14 C      8.951362362619    1.839007388960   -0.502766747876
              15 C      9.702393596069    0.643035009681   -0.584459818211
              16 C      9.165699782152   -0.657930795415   -0.655305685134
              17 C      9.923719017672   -1.884479752459   -0.760563317885
              18 C      9.016554171217   -2.908722973347   -0.843799065641
              19 C      7.697553332627   -2.319399500800   -0.759416769620
              20 N      7.845454323308   -0.959051094797   -0.636265172274
              21 C      6.459608655892   -3.052351033121   -0.800322663378
              22 C      5.189526921171   -2.505122442661   -0.490375860366
              23 C      3.930128722252   -3.184910177924   -0.451052309961
              24 C      3.044854515372   -2.251274159582   -0.071105454934
              25 C      3.805467689429   -1.036567908315    0.085116456529
              26 N      5.200984121316   -1.243023142554   -0.019907394660
              27 C      6.525451400204   -4.507935696163   -1.107868828556
              28 C      6.960260739710   -4.952307180511   -2.364654202011
              29 C      7.019954454888   -6.314424377949   -2.654013389539
              30 C      6.651185556670   -7.253088801482   -1.690154935948
              31 C      6.221064808200   -6.821770234437   -0.435017229937
              32 C      6.156701019602   -5.459858147533   -0.146424375574
              33 C     11.178908733853    0.766767577057   -0.736010031316
              34 C     11.963041589098    1.298604994217    0.297502734014
              35 C     13.344997253788    1.408893153713    0.154840717298
              36 C     13.963792892061    0.992727565896   -1.024102057629
              37 C     13.192778189897    0.463054154484   -2.058968229884
              38 C     11.811114339657    0.348464064251   -1.915482755849
              39 C      9.657907453245    3.055960204945   -0.816055746982
              40 C      8.708573308195    3.989338038795   -0.989904374931
              41 C      6.023953800160    5.307727776450   -1.064382969553
              42 C      5.319004866647    5.736457551076   -2.198328670463
              43 C      5.184412786873    7.095107219438   -2.478756227407
              44 C      5.748348868069    8.045355314460   -1.627284426808
              45 C      6.448926998488    7.629675291461   -0.494692115528
              46 C      6.588183331583    6.271039017049   -0.216026313513
              47 N      4.852430137116    1.761400378081   -0.283592092302
              48 H     -2.287185340779   -0.297046553369    0.750006938834
              49 H     -1.329335125481    0.680124520064   -1.333650698284
              50 H      1.129581191983    0.889446405775   -1.593819954180
              51 H      1.694558815496   -0.844668479156    2.306421480469
              52 H     -0.763077069663   -1.056114968476    2.570945566683
              53 H      3.436323478211    4.773851656606   -0.260963903555
              54 H     11.008497362627   -1.961037008190   -0.776838784385
              55 H      9.230155851001   -3.971689830999   -0.930498744254
              56 Zn     6.360831536496    0.401952832900   -0.359343588555
              57 H      3.742069829526   -4.218258827684   -0.732845590460
              58 H      1.963504684946   -2.355796324492   -0.026120263756
              59 H      7.243509283350   -4.219044340390   -3.123693018431
              60 H      7.353573562458   -6.643956671808   -3.641056420852
              61 H      6.699578507576   -8.320913563575   -1.916819429938
              62 H      5.935791067232   -7.550625405000    0.327606828008
              63 H      5.825737162182   -5.125124419621    0.839726139648
              64 H     11.482026090737    1.618852876142    1.224942131394
              65 H     13.942407240198    1.819457970696    0.972615566803
              66 H     15.047245748826    1.080072746789   -1.135964660521
              67 H     13.669111457273    0.138942730047   -2.987527232864
              68 H     11.208644836801   -0.061019079803   -2.730004005721
              69 H     10.723150868646    3.163026860313   -1.006537833930
              70 H      8.828923109994    5.024870214144   -1.299544111163
              71 H      4.881473818103    4.993000634312   -2.869108475808
              72 H      4.637814728309    7.412610376386   -3.370195378303
              73 H      5.640673917063    9.110614410768   -1.845810648023
              74 H      6.888352012114    8.368528823827    0.180014971247
              75 H      7.131660144305    5.948436455916    0.675329510009
              76 H      1.738118069664    2.761533446288    0.288344834071
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     13 
    Coordinates:
               0 C     -1.202448284053   -0.201711321281    0.637822604333
               1 C     -0.666002979146    0.347073374235   -0.526980125180
               2 C      0.714807952354    0.466557988710   -0.673831967864
               3 C      1.581484644649    0.034723575607    0.340427486077
               4 C      1.031543686882   -0.513582089142    1.507976971212
               5 C     -0.349416926723   -0.629319224728    1.655639047301
               6 C      3.056495907209    0.160394145337    0.176912637329
               7 C      3.562887284082    1.460733731000   -0.006726099005
               8 C      2.799482691748    2.686436774578    0.061436396701
               9 C      3.663773026054    3.710915541300   -0.224900915535
              10 C      4.968003089724    3.121590147345   -0.441333685289
              11 C      6.163309455318    3.854355812574   -0.769345386408
              12 C      7.470269555609    3.307094647236   -0.755628213785
              13 N      7.566803432491    2.044125447326   -0.300038326437
              14 C      8.949682173727    1.836966661187   -0.501977643220
              15 C      9.701157525867    0.641577299436   -0.582464351025
              16 C      9.165129676997   -0.658920314427   -0.655619040218
              17 C      9.923645840481   -1.885195141435   -0.761605957734
              18 C      9.016758001374   -2.909268286685   -0.845834824981
              19 C      7.697775943536   -2.319854352510   -0.761184626581
              20 N      7.845308840608   -0.959871688383   -0.636813421643
              21 C      6.460383814952   -3.052619601118   -0.801343568483
              22 C      5.190999298742   -2.505190820720   -0.491018327182
              23 C      3.930859034210   -3.183678026097   -0.451449590957
              24 C      3.046496450788   -2.249305174304   -0.069594360535
              25 C      3.808085818339   -1.035012969174    0.087402278049
              26 N      5.203098247806   -1.243934024053   -0.019310696072
              27 C      6.525943338770   -4.508016217740   -1.110037975546
              28 C      6.960821297448   -4.951394102564   -2.367179461027
              29 C      7.020208027538   -6.313258156533   -2.657809091388
              30 C      6.651135201814   -7.252729486282   -1.694861038713
              31 C      6.221156828709   -6.822456141598   -0.439309517006
              32 C      6.157106620543   -5.460801713108   -0.149455267908
              33 C     11.177876970746    0.765619838764   -0.732677542678
              34 C     11.961147361622    1.297075490851    0.301698062606
              35 C     13.343164688817    1.407915160189    0.160099725955
              36 C     13.962964613384    0.992615426349   -1.018625065985
              37 C     13.192875232479    0.463138090629   -2.054273931461
              38 C     11.811134013706    0.348008992399   -1.911841484189
              39 C      9.656880176894    3.053609148254   -0.816163188473
              40 C      8.707884685360    3.987723509866   -0.991702567818
              41 C      6.022755986542    5.307342881258   -1.066452099598
              42 C      5.316986416527    5.734955269055   -2.200351985852
              43 C      5.181770931042    7.093326763273   -2.481880107814
              44 C      5.745865758273    8.044499364926   -1.631554513519
              45 C      6.447158039128    7.629997382589   -0.498969795586
              46 C      6.587008721941    6.271640158629   -0.219198314337
              47 N      4.852990905010    1.761741259705   -0.282517961697
              48 H     -2.285109846319   -0.294455484489    0.753333877544
              49 H     -1.326741939364    0.681984250617   -1.330434150672
              50 H      1.132258385046    0.890362363748   -1.590439278403
              51 H      1.696321946012   -0.842893594834    2.310293237069
              52 H     -0.761399294737   -1.053554941903    2.574586236554
              53 H      3.435731156090    4.773812628485   -0.262251968960
              54 H     11.008432528323   -1.961669299699   -0.777806325637
              55 H      9.230518738611   -3.972142791102   -0.933307399228
              56 Zn     6.360055400685    0.401701024786   -0.367506916110
              57 H      3.741558748599   -4.216653507783   -0.733689073189
              58 H      1.965174120908   -2.353302704159   -0.023634584149
              59 H      7.244230200634   -4.217499962708   -3.125550372492
              60 H      7.353793948288   -6.641951532625   -3.645145546973
              61 H      6.699283592748   -8.320355135320   -1.922506467609
              62 H      5.935753851316   -7.551948509535    0.322657097584
              63 H      5.826344008827   -5.126931906255    0.837056805545
              64 H     11.479362982209    1.616696279902    1.228959469690
              65 H     13.939833971724    1.818288604643    0.978514253785
              66 H     15.046468120866    1.080395873983   -1.129655315996
              67 H     13.669989084718    0.139679116646   -2.982662127007
              68 H     11.209391952964   -0.061180384927   -2.727045927925
              69 H     10.722269108160    3.160262036950   -1.005847621395
              70 H      8.829181908161    5.023024203838   -1.301698714497
              71 H      4.879376723557    4.990794499360   -2.870297660916
              72 H      4.634580057013    7.409883830147   -3.373297718442
              73 H      5.637681731545    9.109540604249   -1.850905932848
              74 H      6.886657557075    8.369580044973    0.174893522775
              75 H      7.130961554677    5.950031113941    0.672223839640
              76 H      1.738628445299    2.761648266801    0.289445641932
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     14 
    Coordinates:
               0 C     -1.200430230892   -0.199760841792    0.640969312116
               1 C     -0.663706614552    0.348648983722   -0.523871694810
               2 C      0.717163515252    0.467651704717   -0.670612858691
               3 C      1.583678244339    0.035672467876    0.343748802618
               4 C      1.033411921360   -0.512095701937    1.511402419801
               5 C     -0.347601442333   -0.627379062838    1.658957563383
               6 C      3.058766118240    0.161406665505    0.180124411631
               7 C      3.563979830358    1.461265635445   -0.005401836890
               8 C      2.799905536844    2.686676610005    0.062237042250
               9 C      3.663590374041    3.710993070371   -0.225282110144
              10 C      4.967793496244    3.121569492931   -0.441860161706
              11 C      6.162533646278    3.854126385450   -0.770239883844
              12 C      7.468939161266    3.306629445523   -0.757175097424
              13 N      7.565450212734    2.044338418441   -0.300772947906
              14 C      8.948081544839    1.834981291081   -0.501179736363
              15 C      9.699981344108    0.640164791703   -0.580533717505
              16 C      9.164595906004   -0.659875950827   -0.655855168950
              17 C      9.923591710079   -1.885880982004   -0.762534665592
              18 C      9.016973603300   -2.909786476606   -0.847707611970
              19 C      7.698017047381   -2.320278866078   -0.762802348513
              20 N      7.845165450719   -0.960640284450   -0.637270522820
              21 C      6.461158660411   -3.052847672898   -0.802281000616
              22 C      5.192453762661   -2.505217040010   -0.491593887990
              23 C      3.931597623770   -3.182456731499   -0.451833556963
              24 C      3.048083007691   -2.247384657204   -0.068167201494
              25 C      3.810580356065   -1.033475973267    0.089608859577
              26 N      5.205090980145   -1.244788559492   -0.018648668798
              27 C      6.526421054529   -4.508059458940   -1.112095007941
              28 C      6.961356015752   -4.950477526443   -2.369582119685
              29 C      7.020425441739   -6.312095630827   -2.661443548708
              30 C      6.651045213161   -7.252343397667   -1.699378636121
              31 C      6.221207916772   -6.823078659576   -0.443427657664
              32 C      6.157481225642   -5.461674287839   -0.152350158300
              33 C     11.176887706566    0.764523381029   -0.729509224625
              34 C     11.959351511286    1.295632417123    0.305666606865
              35 C     13.341422146438    1.407013876217    0.165050230859
              36 C     13.962157238532    0.992539566146   -1.013476981148
              37 C     13.192933507506    0.463234447109   -2.049850993729
              38 C     11.811124273308    0.347575302541   -1.908390487372
              39 C      9.655874878387    3.051337207901   -0.816251500514
              40 C      8.707185321154    3.986147275543   -0.993394927142
              41 C      6.021615540072    5.306944788140   -1.068413791816
              42 C      5.315078531527    5.733483481805   -2.202280331838
              43 C      5.179295956220    7.091586059505   -2.484882401887
              44 C      5.743555240187    8.043643682573   -1.635664641271
              45 C      6.445515054952    7.630272461227   -0.503077713998
              46 C      6.585905483515    6.272184847069   -0.222227469375
              47 N      4.853532004899    1.762055071243   -0.281454463296
              48 H     -2.283134061089   -0.292075442906    0.756437804046
              49 H     -1.324268580046    0.683698948258   -1.327418243450
              50 H      1.134810067456    0.891238621335   -1.587232780359
              51 H      1.697991988160   -0.841204684985    2.313966358528
              52 H     -0.759808927721   -1.051176914255    2.578005914295
              53 H      3.435167351900    4.773784289538   -0.263436940070
              54 H     11.008386734208   -1.962269484328   -0.778665811217
              55 H      9.230880695611   -3.972573211417   -0.935919333537
              56 Zn     6.359318546177    0.401461411279   -0.375126957914
              57 H      3.741113619174   -4.215065834894   -0.734532055207
              58 H      1.966786220465   -2.350891700533   -0.021328420100
              59 H      7.244932628382   -4.215975562191   -3.127303843619
              60 H      7.353974723801   -6.639979873833   -3.649063755171
              61 H      6.698941189498   -8.319775679046   -1.927975586430
              62 H      5.935666619458   -7.553184476112    0.317899732562
              63 H      5.826913441982   -5.128637328628    0.834509836508
              64 H     11.476851453071    1.614654834927    1.232766449750
              65 H     13.937398560632    1.817216756168    0.984057811427
              66 H     15.045704692691    1.080747501617   -1.123738860931
              67 H     13.670774073105    0.140397652096   -2.978084295631
              68 H     11.210062629216   -0.061347243662   -2.724228767735
              69 H     10.721393948523    3.157605033173   -1.005217389300
              70 H      8.829377836270    5.021217331754   -1.303764579607
              71 H      4.877382983668    4.988648334383   -2.871418291714
              72 H      4.631550695279    7.407235295701   -3.376286800880
              73 H      5.634907573426    9.108474427329   -1.855822625318
              74 H      6.885096541604    8.370553331816    0.169968870542
              75 H      7.130302912727    5.951528334677    0.669264240046
              76 H      1.739105577435    2.761774285442    0.290533857311
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     15 
    Coordinates:
               0 C     -1.198511729878   -0.197960984903    0.643918041941
               1 C     -0.661520555316    0.350108405981   -0.520950412015
               2 C      0.719404889737    0.468684462961   -0.667567814492
               3 C      1.585761205097    0.036583913644    0.346901452214
               4 C      1.035183111029   -0.510691207855    1.514644122002
               5 C     -0.345879600798   -0.625574369397    1.662079056640
               6 C      3.060921025674    0.162405954155    0.183194957967
               7 C      3.565012501289    1.461795450923   -0.004100846605
               8 C      2.800299469071    2.686922716450    0.063039860860
               9 C      3.663407458505    3.711075013068   -0.225601123349
              10 C      4.967576270210    3.121545388911   -0.442311546665
              11 C      6.161771578970    3.853884295596   -0.771055129487
              12 C      7.467636137686    3.306152456517   -0.758592607853
              13 N      7.564190412555    2.044529175140   -0.301380384944
              14 C      8.946557939515    1.833052240080   -0.500376452175
              15 C      9.698863589883    0.638797354892   -0.578667491166
              16 C      9.164097472291   -0.660798733944   -0.656021369082
              17 C      9.923555694508   -1.886538953655   -0.763358265542
              18 C      9.017199683025   -2.910279693272   -0.849428041100
              19 C      7.698274472027   -2.320675854163   -0.764279946458
              20 N      7.845025902567   -0.961360969231   -0.637644384783
              21 C      6.461930779089   -3.053039592982   -0.803140041032
              22 C      5.193887246711   -2.505206205200   -0.492107271790
              23 C      3.932340645154   -3.181249477933   -0.452204577490
              24 C      3.049614161115   -2.245513831536   -0.066820209290
              25 C      3.812955718096   -1.031960267820    0.091737613704
              26 N      5.206968229284   -1.245591130164   -0.017929316769
              27 C      6.526884463463   -4.508069978881   -1.114044413921
              28 C      6.961865894225   -4.949561582117   -2.371866620975
              29 C      7.020609719574   -6.310940940200   -2.664921285349
              30 C      6.650919824224   -7.251935317536   -1.703712293165
              31 C      6.221221918369   -6.823643139955   -0.447376033302
              32 C      6.157826677468   -5.462481243105   -0.155113372454
              33 C     11.175940756331    0.763476566994   -0.726498644332
              34 C     11.957650890044    1.294271722875    0.309418623368
              35 C     13.339767214101    1.406184616438    0.169707523890
              36 C     13.961372321077    0.992496821655   -1.008641226610
              37 C     13.192957745219    0.463341871023   -2.045686379607
              38 C     11.811089058644    0.347162320399   -1.905121728919
              39 C      9.654893074655    3.049143750238   -0.816322783604
              40 C      8.706479075721    3.984610969071   -0.994987131749
              41 C      6.020530086725    5.306536959010   -1.070272318408
              42 C      5.313275678331    5.732044544391   -2.204116792846
              43 C      5.176978254900    7.089887361626   -2.487765560265
              44 C      5.741406649542    8.042791793944   -1.639617741922
              45 C      6.443990188032    7.630505355149   -0.507019837106
              46 C      6.584869740480    6.272678030436   -0.225118365231
              47 N      4.854052321674    1.762344598294   -0.280403433549
              48 H     -2.281255030378   -0.289892439186    0.759330836975
              49 H     -1.321911087029    0.685277851789   -1.324592717941
              50 H      1.137240653215    0.892076228356   -1.584193012550
              51 H      1.699571874535   -0.839598405288    2.317449532765
              52 H     -0.758303470812   -1.048969817443    2.581215873412
              53 H      3.434630309089    4.773766412817   -0.264525221976
              54 H     11.008359010544   -1.962839901555   -0.779425789598
              55 H      9.231241254944   -3.972983075656   -0.938346185891
              56 Zn     6.358620022727    0.401233457954   -0.382235551018
              57 H      3.740728240100   -4.213499324750   -0.735372503664
              58 H      1.968340850702   -2.348562060172   -0.019191400953
              59 H      7.245616370179   -4.214474804999   -3.128957979424
              60 H      7.354119439190   -6.638045336111   -3.652815645239
              61 H      6.698557101564   -8.319179974387   -1.933231369426
              62 H      5.935534492894   -7.554339131296    0.313330474375
              63 H      5.827447281259   -5.130246616053    0.832081187602
              64 H     11.474485293748    1.612723442292    1.236372295574
              65 H     13.935096045282    1.816236215185    0.989264391387
              66 H     15.044957603720    1.081123970829   -1.118194773959
              67 H     13.671474248955    0.141098104062   -2.973779697360
              68 H     11.210663306423   -0.061518491771   -2.721547501013
              69 H     10.720528156452    3.155053136937   -1.004643759936
              70 H      8.829517354869    5.019451815185   -1.305744650154
              71 H      4.875488042811    4.986563585115   -2.872473255022
              72 H      4.628714739077    7.404665953489   -3.379164249551
              73 H      5.632337511045    9.107419315742   -1.860563043651
              74 H      6.883660119533    8.371454494867    0.165236816759
              75 H      7.129682266524    5.952934284091    0.666445555879
              76 H      1.739550502502    2.761910492401    0.291607336924
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     16 
    Coordinates:
               0 C     -1.196691186957   -0.196303585002    0.646676277381
               1 C     -0.659442731154    0.351457615158   -0.518209618720
               2 C      0.721534405198    0.469658248623   -0.664691540721
               3 C      1.587735772622    0.037457971470    0.349890049432
               4 C      1.036858892796   -0.509365945820    1.517707705004
               5 C     -0.344249996298   -0.623898560701    1.665010523887
               6 C      3.062963128953    0.163389195330    0.186126898901
               7 C      3.565986466441    1.462321520606   -0.002825477212
               8 C      2.800665131683    2.687173897821    0.063841776323
               9 C      3.663224535752    3.711161267691   -0.225862496805
              10 C      4.967352743308    3.121519103328   -0.442693010645
              11 C      6.161024897125    3.853632599589   -0.771795153317
              12 C      7.466363198404    3.305667652497   -0.759887815207
              13 N      7.563019955724    2.044700400790   -0.301870557888
              14 C      8.945110081660    1.831181774380   -0.499571302943
              15 C      9.697803626268    0.637475867153   -0.576866429632
              16 C      9.163633683470   -0.661688853710   -0.656124052926
              17 C      9.923536835981   -1.887170013451   -0.764084212875
              18 C      9.017434777870   -2.910749423651   -0.851004576171
              19 C      7.698545935489   -2.321047484793   -0.765625405625
              20 N      7.844891734214   -0.962036845245   -0.637941766054
              21 C      6.462697369725   -3.053199124796   -0.803924562288
              22 C      5.195295906015   -2.505162954240   -0.492562207856
              23 C      3.933084087605   -3.180060065166   -0.452562453791
              24 C      3.051088843696   -2.243695205343   -0.065550654155
              25 C      3.815214281266   -1.030470046768    0.093788502704
              26 N      5.208734108587   -1.246345046901   -0.017160389342
              27 C      6.527333164479   -4.508051845230   -1.115888893125
              28 C      6.962351455845   -4.948650451943   -2.374035456232
              29 C      7.020763526233   -6.309798418609   -2.668244166202
              30 C      6.650763124864   -7.251509764763   -1.707863385178
              31 C      6.221202509353   -6.824154083032   -0.451156055183
              32 C      6.158144524568   -5.463226951625   -0.157746962649
              33 C     11.175036512725    0.762478608350   -0.723641989110
              34 C     11.956043813882    1.292990609028    0.312960818968
              35 C     13.338198828727    1.405423601081    0.174082147347
              36 C     13.960611692807    0.992484249323   -1.004106265007
              37 C     13.192952010769    0.463458988306   -2.041771235724
              38 C     11.811031774262    0.346769682898   -1.902030164076
              39 C      9.653936828839    3.047029761697   -0.816378666901
              40 C      8.705769982442    3.983117163213   -0.996482981963
              41 C      6.019498231048    5.306122751573   -1.072030213489
              42 C      5.311574146058    5.730641367157   -2.205862935399
              43 C      5.174810755972    7.088233631175   -2.490530021621
              44 C      5.739411760286    8.041947353880   -1.643414028564
              45 C      6.442577264418    7.630700308047   -0.510797227503
              46 C      6.583898614376    6.273123917259   -0.227873182009
              47 N      4.854550638426    1.762612085550   -0.279367029246
              48 H     -2.279471359673   -0.287895057665    0.762021639501
              49 H     -1.319667225479    0.686728473671   -1.321950433299
              50 H      1.139552763485    0.892875637816   -1.581315277175
              51 H      1.701062988950   -0.838072845641    2.320748300819
              52 H     -0.756881912426   -1.046925031169    2.584223927565
              53 H      3.434118886850    4.773758693662   -0.265521805896
              54 H     11.008348358238   -1.963382171481   -0.780093586921
              55 H      9.231599615580   -3.973373773192   -0.940596927887
              56 Zn     6.357959373020    0.401016846993   -0.388856696178
              57 H      3.740397296458   -4.211958362587   -0.736207636805
              58 H      1.969836861718   -2.346314390704   -0.017215263766
              59 H      7.246280654452   -4.213001765518   -3.130515754551
              60 H      7.354231243775   -6.636152230046   -3.656403009296
              61 H      6.698137088452   -8.318572650477   -1.938274667784
              62 H      5.935362498454   -7.555417090043    0.308948404652
              63 H      5.827946960884   -5.131764203176    0.829768883867
              64 H     11.472260582462    1.610898760497    1.239782909050
              65 H     13.932923566202    1.815341905898    0.994146699538
              66 H     15.044229178611    1.081521578593   -1.113008515910
              67 H     13.672095936975    0.141779711881   -2.969738704437
              68 H     11.211199150199   -0.061692951887   -2.718999368253
              69 H     10.719674842070    3.152605706201   -1.004123769851
              70 H      8.829606249149    5.017730942599   -1.307639896168
              71 H      4.873689217845    4.984542687584   -2.873464430428
              72 H      4.626063445776    7.402178267264   -3.381929834699
              73 H      5.629960634785    9.106378953833   -1.865126436562
              74 H      6.882341104504    8.372288304942    0.160696570125
              75 H      7.129098160217    5.954253770542    0.663765109485
              76 H      1.739963956202    2.762055777880    0.292663465172
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     17 
    Coordinates:
               0 C     -1.194963617296   -0.194777646959    0.649256618126
               1 C     -0.657467552557    0.352704890041   -0.515637707857
               2 C      0.723557948569    0.470576744088   -0.661973907332
               3 C      1.589607740237    0.038296255020    0.352724027426
               4 C      1.038444259829   -0.508114942823    1.520603876558
               5 C     -0.342707896207   -0.622342167438    1.667764162765
               6 C      3.064898542755    0.164355415839    0.188927285528
               7 C      3.566904699597    1.462843085297   -0.001576393524
               8 C      2.801003921434    2.687429319930    0.064640740506
               9 C      3.663041620256    3.711251722762   -0.226071543548
              10 C      4.967123836552    3.121491616879   -0.443010824381
              11 C      6.160293831315    3.853373641233   -0.772465679133
              12 C      7.465120593234    3.305177805690   -0.761070354229
              13 N      7.561932712106    2.044854699799   -0.302254571047
              14 C      8.943734014856    1.829368660172   -0.498766827276
              15 C      9.696798750009    0.636198801813   -0.575128567770
              16 C      9.163202845888   -0.662548003957   -0.656169990844
              17 C      9.923534026318   -1.887776095400   -0.764721160211
              18 C      9.017677805977   -2.911197816654   -0.852448328953
              19 C      7.698829636263   -2.321396392066   -0.766849180893
              20 N      7.844763889967   -0.962671928302   -0.638170227811
              21 C      6.463457104356   -3.053330106626   -0.804640073567
              22 C      5.196678585061   -2.505091577804   -0.492963584473
              23 C      3.933825525733   -3.178890033281   -0.452907951288
              24 C      3.052508752168   -2.241928000652   -0.064354075883
              25 C      3.817362366045   -1.029006674247    0.095764451297
              26 N      5.210395687887   -1.247054628327   -0.016348708883
              27 C      6.527767608435   -4.508008952625   -1.117634316178
              28 C      6.962814164777   -4.947746897684   -2.376094726120
              29 C      7.020889822749   -6.308670646646   -2.671419353821
              30 C      6.650578866300   -7.251070506018   -1.711839824175
              31 C      6.221153219082   -6.824616553639   -0.454775153831
              32 C      6.158436822372   -5.463916688932   -0.160257328970
              33 C     11.174173541604    0.761526959747   -0.720930716638
              34 C     11.954525351480    1.291784115785    0.316305887502
              35 C     13.336712735980    1.404725877510    0.178192262372
              36 C     13.959875576288    0.992499041094   -0.999852540513
              37 C     13.192920261669    0.463584720177   -2.038089841512
              38 C     11.810955638131    0.346396353713   -1.899105500061
              39 C      9.653006273925    3.044992375856   -0.816421205409
              40 C      8.705060532692    3.981665575057   -0.997889148049
              41 C      6.018516841539    5.305704609756   -1.073693105164
              42 C      5.309967370275    5.729274614188   -2.207523257679
              43 C      5.172782828420    7.086625237259   -2.493180498964
              44 C      5.737559143310    8.041112526705   -1.647059490135
              45 C      6.441267885009    7.630861486187   -0.514416832980
              46 C      6.582987669821    6.273526985554   -0.230498637691
              47 N      4.855026870608    1.762859925165   -0.278346282874
              48 H     -2.277778285979   -0.286068490347    0.764524146220
              49 H     -1.317531163762    0.688060789490   -1.319479301340
              50 H      1.141752646764    0.893638725749   -1.578590134216
              51 H      1.702469970306   -0.836623409439    2.323873522414
              52 H     -0.755540019531   -1.045030411165    2.587043329251
              53 H      3.433631209006    4.773760664939   -0.266433606194
              54 H     11.008353648638   -1.963898674117   -0.780677480482
              55 H      9.231955571494   -3.973747223277   -0.942684187635
              56 Zn     6.357334810667    0.400810839345   -0.395025724935
              57 H      3.740115258956   -4.210444485402   -0.737036388272
              58 H      1.971275953993   -2.344145428136   -0.015388872665
              59 H      7.246926047919   -4.211558310270   -3.131982837720
              60 H      7.354313535818   -6.634302055815   -3.659833301351
              61 H      6.697686060956   -8.317957323217   -1.943114171216
              62 H      5.935155164688   -7.556424324570    0.304745689591
              63 H      5.828414691269   -5.133196517348    0.827567055325
              64 H     11.470168933631    1.609174336701    1.243009857394
              65 H     13.930873872590    1.814527404376    0.998725994895
              66 H     15.043520180063    1.081937536046   -1.108156252565
              67 H     13.672646587014    0.142443002033   -2.965944511026
              68 H     11.211676318595   -0.061869798542   -2.716577354608
              69 H     10.718835320350    3.150257791313   -1.003653914485
              70 H      8.829650102920    5.016054753633   -1.309454834546
              71 H      4.871980731692    4.982584997686   -2.874395526645
              72 H      4.623583694127    7.399770970389   -3.384587489464
              73 H      5.627762239476    9.105355264269   -1.869518822601
              74 H      6.881130283692    8.373060323759    0.156340362155
              75 H      7.128548210656    5.955493076539    0.661215713334
              76 H      1.740347532727    2.762209191599    0.293701199481
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     18 
    Coordinates:
               0 C     -1.193326858722   -0.193375527500    0.651666078883
               1 C     -0.655592307928    0.353855928945   -0.513228328242
               2 C      0.725478468008    0.471442084043   -0.659409613018
               3 C      1.591379875524    0.039099158632    0.355408165732
               4 C      1.039941304860   -0.506935449779    1.523338261262
               5 C     -0.341251418868   -0.620898942549    1.670346654917
               6 C      3.066730283792    0.165302531381    0.191599209635
               7 C      3.567768768171    1.463358809645   -0.000355324018
               8 C      2.801316714688    2.687687910922    0.065434262521
               9 C      3.662859030286    3.711346160538   -0.226232316980
              10 C      4.966890760455    3.121463847275   -0.443269638406
              11 C      6.159579589399    3.853109863528   -0.773070416504
              12 C      7.463910191795    3.304686053207   -0.762146767211
              13 N      7.560924609552    2.044994173396   -0.302541346752
              14 C      8.942427987464    1.827614208555   -0.497965941125
              15 C      9.695847794877    0.634966521015   -0.573454112105
              16 C      9.162803906475   -0.663376447836   -0.656164900986
              17 C      9.923546178132   -1.888357990166   -0.765275944242
              18 C      9.017927389739   -2.911626039380   -0.853767246425
              19 C      7.699123516970   -2.321724306020   -0.767958709655
              20 N      7.844643269499   -0.963268817897   -0.638335804558
              21 C      6.464207795620   -3.053435660221   -0.805290168306
              22 C      5.198032477446   -2.504995892615   -0.493314762713
              23 C      3.934561888526   -3.177742212903   -0.453240864688
              24 C      3.053873606971   -2.240213773220   -0.063227647880
              25 C      3.819402869124   -1.027573230291    0.097665950399
              26 N      5.211957186740   -1.247722648563   -0.015500982263
              27 C      6.528187649646   -4.507944668630   -1.119283462143
              28 C      6.963254679441   -4.946854200837   -2.378047103929
              29 C      7.020991091120   -6.307560997649   -2.674449217788
              30 C      6.650370753642   -7.250621240090   -1.715643716072
              31 C      6.221077458814   -6.825034434501   -0.458235371604
              32 C      6.158705173462   -5.464554268058   -0.162646833696
              33 C     11.173351596017    0.760620564380   -0.718360762583
              34 C     11.953093274149    1.290649260041    0.319460599928
              35 C     13.335307243105    1.404087680824    0.182048204824
              36 C     13.959164990168    0.992538388414   -0.995868807410
              37 C     13.192865649898    0.463717742797   -2.034633453057
              38 C     11.810863227222    0.346041818699   -1.896342530691
              39 C      9.652102726140    3.043031719827   -0.816451839636
              40 C      8.704353867739    3.980257876308   -0.999209331717
              41 C      6.017584396053    5.305285214672   -1.075263602367
              42 C      5.308451613508    5.727946347940   -2.209099485552
              43 C      5.170887669652    7.085064227871   -2.495717947273
              44 C      5.735841044063    8.040290156829   -1.650555137586
              45 C      6.440056253262    7.630992490092   -0.517880432604
              46 C      6.582134107347    6.273890863796   -0.232997270052
              47 N      4.855480469207    1.763089956145   -0.277342810973
              48 H     -2.276173825802   -0.284402187173    0.766846299936
              49 H     -1.315499945435    0.689281885884   -1.317172612526
              50 H      1.143843608039    0.894366270523   -1.576012761958
              51 H      1.703794594242   -0.835247968476    2.326830842275
              52 H     -0.754276357798   -1.043277869192    2.589681446681
              53 H      3.433166277934    4.773771898262   -0.267265276836
              54 H     11.008373763297   -1.964390713164   -0.781184204831
              55 H      9.232308372111   -3.974104478880   -0.944616555838
              56 Zn     6.356745496244    0.400615138119   -0.400765865682
              57 H      3.739877651416   -4.208960975413   -0.737856301297
              58 H      1.972657844728   -2.342055051783   -0.013704277826
              59 H      7.247552078895   -4.210147499704   -3.133362206431
              60 H      7.354369192406   -6.632498004294   -3.663108892564
              61 H      6.697209144612   -8.317337755804   -1.947751714805
              62 H      5.934917100486   -7.557364946701    0.300720605086
              63 H      5.828852056476   -5.134547593923    0.825473491856
              64 H     11.468206028333    1.607546539081    1.246059180900
              65 H     13.928943556324    1.813787702341    1.003014637838
              66 H     15.042832053737    1.082368423600   -1.103623944912
              67 H     13.673131466518    0.143087346202   -2.962387660885
              68 H     11.212099074389   -0.062048082725   -2.714278385637
              69 H     10.718011816028    3.148008056578   -1.003231423757
              70 H      8.829653805585    5.014425502970   -1.311190717717
              71 H      4.870359715414    4.980692019419   -2.875268364763
              72 H      4.621267084266    7.397445479282   -3.387137560951
              73 H      5.625732122957    9.104351070580   -1.873740528866
              74 H      6.880021007736    8.373774761147    0.152166468334
              75 H      7.128030969795    5.956656560656    0.658794393618
              76 H      1.740702198376    2.762369680030    0.294718506772
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     19 
    Coordinates:
               0 C     -1.191775611722   -0.192087169632    0.653916874249
               1 C     -0.653811173526    0.354918324607   -0.510970167759
               2 C      0.727302039995    0.472257813566   -0.656988643105
               3 C      1.593058186438    0.039868465347    0.357951882847
               4 C      1.041355332558   -0.505822614938    1.525921442648
               5 C     -0.339875479771   -0.619560081818    1.672769894672
               6 C      3.068464647181    0.166230185995    0.194149931957
               7 C      3.568581879927    1.463868215727    0.000837727639
               8 C      2.801605096141    2.687948967370    0.066220988534
               9 C      3.662676874474    3.711444359154   -0.226349495868
              10 C      4.966654334283    3.121436421479   -0.443475037168
              11 C      6.158882068593    3.852842962884   -0.773614697735
              12 C      7.462731605113    3.304194342208   -0.763125858631
              13 N      7.559989902225    2.045120845773   -0.302740624744
              14 C      8.941187939731    1.825916483343   -0.497170491656
              15 C      9.694947863673    0.633777149852   -0.571840603103
              16 C      9.162435067715   -0.664175881647   -0.656114562844
              17 C      9.923572221255   -1.888917437280   -0.765756217330
              18 C      9.018182641395   -2.912035902696   -0.854971527711
              19 C      7.699426118776   -2.322033397962   -0.768963555335
              20 N      7.844530357565   -0.963830954597   -0.638445088282
              21 C      6.464948711304   -3.053518908093   -0.805880024060
              22 C      5.199357362501   -2.504879318395   -0.493620158332
              23 C      3.935291657705   -3.176617278950   -0.453561974938
              24 C      3.055185710005   -2.238551034457   -0.062166971109
              25 C      3.821342281612   -1.026170138584    0.099496324107
              26 N      5.213425466724   -1.248352826744   -0.014622814540
              27 C      6.528593879929   -4.507862087042   -1.120842308216
              28 C      6.963674368436   -4.945974097515   -2.379898940591
              29 C      7.021069682435   -6.306470954011   -2.677341565882
              30 C      6.650141620832   -7.250164773910   -1.719283886176
              31 C      6.220978029531   -6.825412046599   -0.461544928584
              32 C      6.158951418255   -5.465144290222   -0.164922269352
              33 C     11.172568908912    0.759756803807   -0.715923469297
              34 C     11.951742407331    1.289581226554    0.322437514600
              35 C     13.333977764585    1.403504419953    0.185667694952
              36 C     13.958479628019    0.992599859027   -0.992136007150
              37 C     13.192791495129    0.463857174413   -2.031386616240
              38 C     11.810757213153    0.345705015819   -1.893730925881
              39 C      9.651225784782    3.041144388590   -0.816472303244
              40 C      8.703651696881    3.978893052850   -1.000449865847
              41 C      6.016697793014    5.304866260589   -1.076747461348
              42 C      5.307020509420    5.726656246820   -2.210596388641
              43 C      5.169115194511    7.083549903420   -2.498147797273
              44 C      5.734246771266    8.039481474690   -1.653907993028
              45 C      6.438934562447    7.631096773370   -0.521195875618
              46 C      6.581333737849    6.274219396854   -0.235376250587
              47 N      4.855911938219    1.763304107985   -0.276357127428
              48 H     -2.274652865371   -0.282882717943    0.769001499587
              49 H     -1.313567530379    0.690400809519   -1.315018649805
              50 H      1.145832030427    0.895060189549   -1.573573772145
              51 H      1.705041853697   -0.833941875013    2.329631030626
              52 H     -0.753086273093   -1.041656153789    2.592151140432
              53 H      3.432722462645    4.773791824919   -0.268023197303
              54 H     11.008407620238   -1.964860342534   -0.781621022381
              55 H      9.232657923745   -3.974447117918   -0.946405837949
              56 Zn     6.356189532337    0.400429031506   -0.406109915569
              57 H      3.739679898276   -4.207508368801   -0.738666769073
              58 H      1.973984899360   -2.340039584056   -0.012151025471
              59 H      7.248159444668   -4.208770060434   -3.134659573541
              60 H      7.354400831603   -6.630740309738   -3.666237984001
              61 H      6.696709918244   -8.316716548231   -1.952197219244
              62 H      5.934651834868   -7.558244298340    0.296864306142
              63 H      5.829261155781   -5.135823350100    0.823482008197
              64 H     11.466363388162    1.606009038776    1.248942358994
              65 H     13.927125123113    1.813116885212    1.007033257236
              66 H     15.042164963844    1.082811998865   -1.099388496085
              67 H     13.673557233084    0.143713485479   -2.959051660234
              68 H     11.212472944478   -0.062227169205   -2.712095208840
              69 H     10.717204952649    3.145851259655   -1.002853000544
              70 H      8.829622003124    5.012842356015   -1.312852209506
              71 H      4.868820415412    4.978862009848   -2.876086661312
              72 H      4.619101151216    7.395199286247   -3.389584794885
              73 H      5.623856595176    9.103367298769   -1.877798962474
              74 H      6.879004816081    8.374436575589    0.148165966260
              75 H      7.127544193478    5.957750033358    0.656493602999
              76 H      1.741029739890    2.762536384294    0.295715058824
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     20 
    Coordinates:
               0 C     -1.190307223672   -0.190905231175    0.656015779854
               1 C     -0.652120959232    0.355897703325   -0.508857004135
               2 C      0.729032068892    0.473026312456   -0.654705668672
               3 C      1.594645885915    0.040604909897    0.360360033763
               4 C      1.042688897235   -0.504773578869    1.528359004798
               5 C     -0.338577713641   -0.618319547170    1.675040369015
               6 C      3.070105079066    0.167137009773    0.196582800460
               7 C      3.569345870707    1.464370295623    0.002001411924
               8 C      2.801870054342    2.688211560770    0.066998820201
               9 C      3.662495432719    3.711546032083   -0.226426777524
              10 C      4.966415548518    3.121409952009   -0.443631308774
              11 C      6.158201994088    3.852574816045   -0.774101983578
              12 C      7.461585825410    3.303705013126   -0.764013759922
              13 N      7.559124496334    2.045236297292   -0.302860443775
              14 C      8.940011621878    1.824275769338   -0.496382933318
              15 C      9.694097272659    0.632630455904   -0.570287834879
              16 C      9.162094963415   -0.664946774181   -0.656024144176
              17 C      9.923610991383   -1.889455203727   -0.766168270807
              18 C      9.018442315471   -2.912428426926   -0.856068602526
              19 C      7.699735643949   -2.322325128978   -0.769870682291
              20 N      7.844425515316   -0.964360622146   -0.638503537129
              21 C      6.465678264531   -3.053582484823   -0.806413013081
              22 C      5.200651422407   -2.504744991069   -0.493882918145
              23 C      3.936012599691   -3.175517158836   -0.453871266706
              24 C      3.056445469713   -2.236940381881   -0.061169368749
              25 C      3.823183959592   -1.024799382218    0.101256400489
              26 N      5.214804808205   -1.248947574537   -0.013719970230
              27 C      6.528986411400   -4.507764048981   -1.122313689404
              28 C      6.964074096937   -4.945109206247   -2.381653025545
              29 C      7.021128079243   -6.305403180622   -2.680099099001
              30 C      6.649895021255   -7.249704189519   -1.722762934643
              31 C      6.220858225455   -6.825752798209   -0.464706313049
              32 C      6.159177246745   -5.465690138968   -0.167086225310
              33 C     11.171824619250    0.758934324342   -0.713614603433
              34 C     11.950469935105    1.288577022617    0.325243348133
              35 C     13.332721942333    1.402972600204    0.189060784671
              36 C     13.957819739979    0.992680906867   -0.988643185739
              37 C     13.192700151821    0.464001671983   -2.028340663077
              38 C     11.810639452186    0.345385143373   -1.891265328602
              39 C      9.650376016789    3.039329580349   -0.816483970232
              40 C      8.702956276900    3.977571868061   -1.001614436895
              41 C      6.015855369354    5.304449841132   -1.078147309771
              42 C      5.305670430147    5.725405743461   -2.212015853852
              43 C      5.167459040735    7.082083649983   -2.500471394322
              44 C      5.732769076562    8.038688675193   -1.657119547213
              45 C      6.437897273710    7.631177332897   -0.524365283754
              46 C      6.580583703312    6.274515641093   -0.237638233145
              47 N      4.856321212017    1.763503864764   -0.275390524654
              48 H     -2.273212910719   -0.281500079557    0.770997328081
              49 H     -1.311730471459    0.691424510958   -1.313010866996
              50 H      1.147721670458    0.895721697991   -1.571268224513
              51 H      1.706213983640   -0.832702804187    2.332279725869
              52 H     -0.751967833565   -1.040157558380    2.594459498809
              53 H      3.432298816572    4.773819949290   -0.268711746481
              54 H     11.008454034572   -1.965308691625   -0.781994134680
              55 H      9.233003585003   -3.974776037945   -0.948060165948
              56 Zn     6.355665706374    0.400252176158   -0.411080689509
              57 H      3.739518212767   -4.206088908192   -0.739465851431
              58 H      1.975257575836   -2.338098112500   -0.010721789849
              59 H      7.248748028489   -4.207428313241   -3.135877894379
              60 H      7.354411308611   -6.629031345376   -3.669223311368
              61 H      6.696193212284   -8.316096811648   -1.956453177053
              62 H      5.934363747008   -7.559066093685    0.293174496300
              63 H      5.829643716705   -5.137027503870    0.821590214243
              64 H     11.464636192801    1.604558203402    1.251665384158
              65 H     13.925414521824    1.812510442304    1.010793757760
              66 H     15.041519526848    1.083265320318   -1.095436337220
              67 H     13.673928273166    0.144320764893   -2.955927136584
              68 H     11.212801450880   -0.062406617545   -2.710024426132
              69 H     10.716416085643    3.143785276272   -1.002516186359
              70 H      8.829558745460    5.011306538925   -1.314440889647
              71 H      4.867360021760    4.977095831863   -2.876852332911
              72 H      4.617078141676    7.393033110092   -3.391930039139
              73 H      5.622126212653    9.102406096894   -1.881695107302
              74 H      6.878075367347    8.375049385123    0.144336720328
              75 H      7.127086179100    5.958777318389    0.654310360790
              76 H      1.741331235701    2.762708328457    0.296689228421
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     21 
    Coordinates:
               0 C     -1.188917717047   -0.189821902760    0.657972133241
               1 C     -0.650517250677    0.356799838978   -0.506880239661
               2 C      0.730673163173    0.473750110366   -0.652553110521
               3 C      1.596147493327    0.041309671191    0.362639773997
               4 C      1.043945947001   -0.503784665314    1.530659048508
               5 C     -0.337354344943   -0.617170487850    1.677167199585
               6 C      3.071656343357    0.168022355213    0.198903268543
               7 C      3.570063272455    1.464864417673    0.003135552320
               8 C      2.802112923879    2.688474939681    0.067766520118
               9 C      3.662314928653    3.711650836852   -0.226467974321
              10 C      4.966175235949    3.121384857282   -0.443742946636
              11 C      6.157539520194    3.852306804126   -0.774536493900
              12 C      7.460472885994    3.303219726329   -0.764817347480
              13 N      7.558323838802    2.045342005716   -0.302908724644
              14 C      8.938895986962    1.822691075759   -0.495604873508
              15 C      9.693293813190    0.631525353911   -0.568794049719
              16 C      9.161782087364   -0.665690133776   -0.655898250923
              17 C      9.923661466817   -1.889972395526   -0.766518179732
              18 C      9.018705482540   -2.912804783550   -0.857066545056
              19 C      7.700050683123   -2.322601026521   -0.770687619866
              20 N      7.844328964395   -0.964860292328   -0.638516396021
              21 C      6.466395588394   -3.053628797743   -0.806893162425
              22 C      5.201914084547   -2.504595647849   -0.494106419200
              23 C      3.936723334569   -3.174442751338   -0.454169053115
              24 C      3.057654489907   -2.235381203777   -0.060231232078
              25 C      3.824932742774   -1.023461819846    0.102948544832
              26 N      5.216100494948   -1.249509563826   -0.012797321720
              27 C      6.529365588099   -4.507652951056   -1.123702130099
              28 C      6.964454798535   -4.944260912687   -2.383314154251
              29 C      7.021168085517   -6.304358892973   -2.682727665757
              30 C      6.649633244133   -7.249241712862   -1.726087421295
              31 C      6.220720332283   -6.826060030016   -0.467725617458
              32 C      6.159384096636   -5.466195342008   -0.169143782174
              33 C     11.171117419160    0.758151274567   -0.711427586743
              34 C     11.949271971877    1.287632886033    0.327887754696
              35 C     13.331536356813    1.402488448871    0.192241137853
              36 C     13.957185161330    0.992779469390   -0.985375680095
              37 C     13.192594202324    0.464150582581   -2.025483770606
              38 C     11.810512017939    0.345081577647   -1.888937901082
              39 C      9.649553296116    3.037585146898   -0.816488060554
              40 C      8.702269170843    3.976293887869   -1.002707783887
              41 C      6.015054852429    5.304037345869   -1.079467542650
              42 C      5.304396490168    5.724194726558   -2.213361424854
              43 C      5.165911424713    7.080665086499   -2.502692707498
              44 C      5.731399800439    8.037912830128   -1.660194996182
              45 C      6.436938550189    7.631236885913   -0.527394569672
              46 C      6.579880965413    6.274782591228   -0.239788697893
              47 N      4.856708785098    1.763690629176   -0.274443582063
              48 H     -2.271850127156   -0.280243766768    0.772844044231
              49 H     -1.309984161522    0.692359867463   -1.311140379343
              50 H      1.149517404307    0.896351948101   -1.569089067405
              51 H      1.707314676433   -0.831527240924    2.334785193068
              52 H     -0.750917622226   -1.038773242501    2.596616418674
              53 H      3.431894185887    4.773855645676   -0.269336035711
              54 H     11.008511975686   -1.965737152014   -0.782309323684
              55 H      9.233345052418   -3.975092216089   -0.949588865591
              56 Zn     6.355172521778    0.400084074523   -0.415703441709
              57 H      3.739389047475   -4.204703485718   -0.740252544741
              58 H      1.976477564013   -2.336228411097   -0.009408005653
              59 H      7.249318148187   -4.206122881544   -3.137021530271
              60 H      7.354402621087   -6.627371396616   -3.672071030964
              61 H      6.695661962185   -8.315480637844   -1.960526935260
              62 H      5.934055769383   -7.559834445490    0.289644663225
              63 H      5.830001374905   -5.138164561193    0.819793483526
              64 H     11.463018035661    1.603189068268    1.254237108488
              65 H     13.923806131503    1.811963402168    1.014312094406
              66 H     15.040895948027    1.083726335850   -1.091749668658
              67 H     13.674249713072    0.144909821713   -2.953001488498
              68 H     11.213088828496   -0.062585572948   -2.708060622538
              69 H     10.715645900255    3.141806570902   -1.002218098819
              70 H      8.829467756379    5.009817820024   -1.315960007455
              71 H      4.865974065696    4.975392309085   -2.877568117977
              72 H      4.615188354468    7.390945222821   -3.394176674210
              73 H      5.620530499486    9.101468323415   -1.885434395259
              74 H      6.877226402714    8.375617034987    0.140671989258
              75 H      7.126655489892    5.959742873108    0.652238814031
              76 H      1.741608175368    2.762884662399    0.297640556989
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     22 
    Coordinates:
               0 C     -1.187603336757   -0.188829665741    0.659793848792
               1 C     -0.648995760121    0.357630553845   -0.505032499097
               2 C      0.732229814520    0.474431988033   -0.650524385267
               3 C      1.597567319646    0.041984062081    0.364797281167
               4 C      1.045130132391   -0.502852415015    1.532828476347
               5 C     -0.336201899876   -0.616106480418    1.679158098042
               6 C      3.073122967829    0.168885846498    0.201116079655
               7 C      3.570736508878    1.465350064499    0.004239762929
               8 C      2.802334954303    2.688738410448    0.068522767572
               9 C      3.662135576664    3.711758464038   -0.226476512535
              10 C      4.965934141901    3.121361460537   -0.443813978149
              11 C      6.156894723416    3.852040174214   -0.774921801828
              12 C      7.459392650326    3.302739938659   -0.765542804356
              13 N      7.557583626795    2.045439203678   -0.302892689359
              14 C      8.937838041794    1.821161147952   -0.494837913251
              15 C      9.692535167894    0.630460618316   -0.567357881110
              16 C      9.161494821997   -0.666406955266   -0.655741378679
              17 C      9.923722565254   -1.890470019643   -0.766811793788
              18 C      9.018971231623   -2.913166062678   -0.857972767444
              19 C      7.700369905793   -2.322862460474   -0.771421279416
              20 N      7.844240718823   -0.965332227580   -0.638488562375
              21 C      6.467099968732   -3.053660073288   -0.807323988811
              22 C      5.203144957411   -2.504433772237   -0.494293761309
              23 C      3.937422669821   -3.173394721709   -0.454455660912
              24 C      3.058814326695   -2.233872602537   -0.059349515055
              25 C      3.826593172102   -1.022157923313    0.104574770818
              26 N      5.217317469665   -1.250041176633   -0.011859294109
              27 C      6.529731866257   -4.507531097560   -1.125011399049
              28 C      6.964817563072   -4.943430761490   -2.384886286182
              29 C      7.021191855644   -6.303339525470   -2.685231919390
              30 C      6.649359093174   -7.248779590272   -1.729262469783
              31 C      6.220567056595   -6.826336877634   -0.470607620339
              32 C      6.159573620497   -5.466663168421   -0.171099024918
              33 C     11.170445769995    0.757405728739   -0.709356790741
              34 C     11.948144720143    1.286745327621    0.330378988000
              35 C     13.330417619555    1.402048474307    0.195220525401
              36 C     13.956575386202    0.992893409814   -0.982320781707
              37 C     13.192475557317    0.464302856219   -2.022805649547
              38 C     11.810376366385    0.344793319221   -1.886741836553
              39 C      9.648757326707    3.035908764268   -0.816485843119
              40 C      8.701591690527    3.975058545537   -1.003734138444
              41 C      6.014294105295    5.303630111223   -1.080711710256
              42 C      5.303194445371    5.723023303717   -2.214636024002
              43 C      5.164465398844    7.079294111662   -2.504814834013
              44 C      5.730131258952    8.037155073396   -1.663138200085
              45 C      6.436052532932    7.631277959121   -0.530288112907
              46 C      6.579222319255    6.275022995413   -0.241831830612
              47 N      4.857075201686    1.763865654986   -0.273516831201
              48 H     -2.270560907619   -0.279103742691    0.774550305572
              49 H     -1.308324048598    0.693213902978   -1.309399546413
              50 H      1.151224063485    0.896952604192   -1.567030083180
              51 H      1.708347253786   -0.830412029277    2.337154485637
              52 H     -0.749932590117   -1.037495087313    2.598630221481
              53 H      3.431507531521    4.773898369623   -0.269900573207
              54 H     11.008580348505   -1.966146938642   -0.782572285926
              55 H      9.233682018794   -3.975396592452   -0.951000386376
              56 Zn     6.354708410271    0.399924270770   -0.420002261973
              57 H      3.739289133321   -4.203352802191   -0.741025855506
              58 H      1.977646505852   -2.334428070429   -0.008202208297
              59 H      7.249870202586   -4.204854691851   -3.138094180750
              60 H      7.354377176347   -6.625761165623   -3.674786003586
              61 H      6.695119812746   -8.314870175117   -1.964424127248
              62 H      5.933731387696   -7.560553115463    0.286269782361
              63 H      5.830335958259   -5.139238574405    0.818088122305
              64 H     11.461502908344    1.601897208013    1.256665025728
              65 H     13.922294619001    1.811471346098    1.017601998400
              66 H     15.040294050926    1.084192907530   -1.088313029521
              67 H     13.674525704435    0.145480607402   -2.950263697911
              68 H     11.213338445373   -0.062763840502   -2.706199066743
              69 H     10.714894820209    3.139911519420   -1.001956356088
              70 H      8.829352435733    5.008375878733   -1.317412273387
              71 H      4.864658994317    4.973750645646   -2.878236493814
              72 H      4.613423347454    7.388934390456   -3.396327373657
              73 H      5.619059583053    9.100554936251   -1.889020728891
              74 H      6.876451356656    8.376143014565    0.137166914036
              75 H      7.126250125382    5.960650692379    0.650274573031
              76 H      1.741861923915    2.763064559691    0.298568325399
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     23 
    Coordinates:
               0 C     -1.186360297776   -0.187921611696    0.661488935050
               1 C     -0.647552240568    0.358395103631   -0.503306321180
               2 C      0.733706445798    0.475074437296   -0.648612776986
               3 C      1.598909640281    0.042629345822    0.366838939087
               4 C      1.046245146431   -0.501973488669    1.534874400444
               5 C     -0.335116840124   -0.615121489208    1.681020930596
               6 C      3.074509445232    0.169727261292    0.203226243431
               7 C      3.571367981057    1.465826844040    0.005314053859
               8 C      2.802537383401    2.689001381747    0.069266643115
               9 C      3.661957548418    3.711868609793   -0.226455566763
              10 C      4.965692906321    3.121340033290   -0.443848193861
              11 C      6.156267512126    3.851775959950   -0.775261442724
              12 C      7.458344718297    3.302266813808   -0.766196059629
              13 N      7.556899670613    2.045528972275   -0.302819048558
              14 C      8.936834746484    1.819684600149   -0.494083315069
              15 C      9.691819024683    0.629434992471   -0.565977645792
              16 C      9.161231584019   -0.667098215752   -0.655557563574
              17 C      9.923793261167   -1.890949025720   -0.767054510673
              18 C      9.019238728961   -2.913513225815   -0.858794405480
              19 C      7.700692103738   -2.323110655174   -0.772078285601
              20 N      7.844160669202   -0.965778485997   -0.638424571460
              21 C      6.467790862098   -3.053678262943   -0.807708973321
              22 C      5.204343934424   -2.504261531191   -0.494447872646
              23 C      3.938109696864   -3.172373460611   -0.454731437780
              24 C      3.059926702730   -2.232413544528   -0.058521066624
              25 C      3.828169801685   -1.020887932326    0.106137343773
              26 N      5.218460524269   -1.250544633861   -0.010909851660
              27 C      6.530085687157   -4.507400440389   -1.126245469818
              28 C      6.965163377880   -4.942619790105   -2.386373641933
              29 C      7.021201205453   -6.302345960957   -2.687617019133
              30 C      6.649074859523   -7.248319620827   -1.732293877848
              31 C      6.220400664624   -6.826586159018   -0.473357706618
              32 C      6.159747277058   -5.467096608223   -0.172956426114
              33 C     11.169808121500    0.756695852219   -0.707396356248
              34 C     11.947084381579    1.285910883678    0.332725548120
              35 C     13.329362317218    1.401649280748    0.198010904479
              36 C     13.955989831475    0.993020853557   -0.979465661841
              37 C     13.192346034296    0.464457791663   -2.020295903231
              38 C     11.810233890303    0.344519621731   -1.884670171268
              39 C      9.647987605429    3.034298041496   -0.816478399666
              40 C      8.700924816878    3.973865047635   -1.004697686869
              41 C      6.013571012857    5.303229186180   -1.081883592297
              42 C      5.302059993517    5.721891180471   -2.215842758590
              43 C      5.163114226653    7.077970180841   -2.506841352630
              44 C      5.728956380389    8.036416156999   -1.665953845203
              45 C      6.435234078641    7.631302786847   -0.533051158673
              46 C      6.578604976574    6.275239345673   -0.243772395429
              47 N      4.857421116389    1.764030088699   -0.272610583954
              48 H     -2.269341594533   -0.278070800060    0.776124817949
              49 H     -1.306745655256    0.693992881713   -1.307780689535
              50 H      1.152846368386    0.897525055524   -1.565084938169
              51 H      1.709315125255   -0.829353983271    2.339394900004
              52 H     -0.749009573226   -1.036315404477    2.600509380080
              53 H      3.431137822423    4.773947568573   -0.270409695523
              54 H     11.008658123004   -1.966539182995   -0.782788207052
              55 H      9.234014213517   -3.975689955284   -0.952303002157
              56 Zn     6.354271755300    0.399772307808   -0.424000008612
              57 H      3.739215526102   -4.202037195850   -0.741785053139
              58 H      1.978766225342   -2.332694668487   -0.007097001526
              59 H      7.250404632457   -4.203624088502   -3.139099666630
              60 H      7.354336995279   -6.624200690347   -3.677373651880
              61 H      6.694569691888   -8.314267098479   -1.968151248708
              62 H      5.933393491441   -7.561225624939    0.283044093096
              63 H      5.830649123541   -5.140253426168    0.816470076918
              64 H     11.460084830955    1.600678083407    1.258956938281
              65 H     13.920874644687    1.811029870844    1.020677395921
              66 H     15.039713559972    1.084663222503   -1.085110883566
              67 H     13.674760272568    0.146033557328   -2.947702687909
              68 H     11.213553589439   -0.062940915505   -2.704434875889
              69 H     10.714163015148    3.138096531724   -1.001728545517
              70 H      8.829215753708    5.006980071371   -1.318800628817
              71 H      4.863410888796    4.972169594657   -2.878859850354
              72 H      4.611774798289    7.386998856923   -3.398385258704
              73 H      5.617704442323    9.099666486818   -1.892459078117
              74 H      6.875744711915    8.376630566410    0.133815497572
              75 H      7.125868617548    5.961504585357    0.648412605687
              76 H      1.742093852065    2.763247300867    0.299472291589
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     24 
    Coordinates:
               0 C     -1.185185244762   -0.187091469579    0.663064132359
               1 C     -0.646182870050    0.359098298356   -0.501695422296
               2 C      0.735107046245    0.475679754787   -0.646812623775
               3 C      1.600178272694    0.043246654626    0.368770117802
               4 C      1.047294232045   -0.501144909360    1.536802808231
               5 C     -0.334096069441   -0.614210087345    1.682762317063
               6 C      3.075819788576    0.170546340413    0.205237943870
               7 C      3.571959908552    1.466294326561    0.006358206639
               8 C      2.802721402198    2.689263244877    0.069997108134
               9 C      3.661781107910    3.711980942712   -0.226408056397
              10 C      4.965452224338    3.121320766990   -0.443849016563
              11 C      6.155657941114    3.851515109648   -0.775558492075
              12 C      7.457328896264    3.301801448458   -0.766782364978
              13 N      7.556268281983    2.045612210422   -0.302693900261
              14 C      8.935883484842    1.818260294683   -0.493342385968
              15 C      9.691143338490    0.628447423837   -0.564652085497
              16 C      9.160990932859   -0.667764702107   -0.655350549915
              17 C      9.923872599622   -1.891410180239   -0.767251258156
              18 C      9.019507194960   -2.913847074099   -0.859537787132
              19 C      7.701016159860   -2.323346647502   -0.772664506464
              20 N      7.844088696729   -0.966200839966   -0.638328521032
              21 C      6.468467746181   -3.053685119398   -0.808051095203
              22 C      5.205510844429   -2.504080884144   -0.494571302488
              23 C      3.938783589501   -3.171379419921   -0.454996552798
              24 C      3.060993127980   -2.231003202835   -0.057743125560
              25 C      3.829666645821   -1.019652149221    0.107638102668
              26 N      5.219533965776   -1.251021795636   -0.009952664681
              27 C      6.530427456669   -4.507262781283   -1.127407610218
              28 C      6.965493101241   -4.941829105284   -2.387779690843
              29 C      7.021197748264   -6.301379200149   -2.689887131206
              30 C      6.648782635575   -7.247863533048   -1.735186271476
              31 C      6.220223257281   -6.826810400764   -0.475980161665
              32 C      6.159906423662   -5.467498311407   -0.174719584825
              33 C     11.169203087560    0.756020006404   -0.705541371933
              34 C     11.946087624633    1.285126515888    0.334934618622
              35 C     13.328367459185    1.401287827588    0.200622479718
              36 C     13.955427970802    0.993159984253   -0.976799323727
              37 C     13.192207185810    0.464614562154   -2.017945627142
              38 C     11.810085763875    0.344259696547   -1.882716995083
              39 C      9.647243787407    3.032750945880   -0.816466772975
              40 C      8.700269556444    3.972712800459   -1.005602064253
              41 C      6.012883756689    5.302835572862   -1.082986319266
              42 C      5.300989475432    5.720798248957   -2.216984205029
              43 C      5.161851933617    7.076692992269   -2.508775054002
              44 C      5.727868605342    8.035696877878   -1.668645452061
              45 C      6.434478227133    7.631313407474   -0.535687682249
              46 C      6.578026242094    6.275433882876   -0.245614142645
              47 N      4.857747217335    1.764184901104   -0.271725240875
              48 H     -2.268188953531   -0.277136582275    0.777574910709
              49 H     -1.305244919354    0.694702563848   -1.306277340079
              50 H      1.154388609730    0.898070630227   -1.563248285009
              51 H      1.710221244260   -0.828350318824    2.341512590905
              52 H     -0.748145847339   -1.035227310352    2.602261030256
              53 H      3.430784251033    4.774002697927   -0.270867308969
              54 H     11.008744335918   -1.966914812122   -0.782961884824
              55 H      9.234341366031   -3.975972965684   -0.953503978032
              56 Zn     6.353861158333    0.399627802393   -0.427717142987
              57 H      3.739165642786   -4.200757139763   -0.742529194021
              58 H      1.979838330543   -2.331026161173   -0.006085835324
              59 H      7.250921741928   -4.202431624489   -3.140041195061
              60 H      7.354283831039   -6.622690310632   -3.679838358757
              61 H      6.694014275638   -8.313673046392   -1.971713442971
              62 H      5.933044781112   -7.561855060674    0.279963055398
              63 H      5.830942428114   -5.141212469351    0.814936105996
              64 H     11.458758576285    1.599527797174    1.261119392731
              65 H     13.919541546848    1.810635089667    1.023550185966
              66 H     15.039154222946    1.085135463350   -1.082129869173
              67 H     13.674956888985    0.146568754239   -2.945308937107
              68 H     11.213737078126   -0.063116521319   -2.702763930222
              69 H     10.713450733788    3.136358518825   -1.001532601891
              70 H      8.829060469592    5.005629992968   -1.320127464067
              71 H      4.862226637425    4.970648243305   -2.879440316217
              72 H      4.610235413265    7.385137307790   -3.400352744124
              73 H      5.616456643859    9.098803612857   -1.895753045897
              74 H      6.875100933921    8.377082583869    0.130613301430
              75 H      7.125509327032    5.962307900512    0.646648977588
              76 H      1.742305254481    2.763432156878    0.300351951862
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     25 
    Coordinates:
               0 C     -1.184074187740   -0.186332817537    0.664527794363
               1 C     -0.644883366354    0.359744985997   -0.500192033524
               2 C      0.736436036767    0.476250306218   -0.645116970783
               3 C      1.601377616650    0.043837338578    0.370597422466
               4 C      1.048281384111   -0.500363355552    1.538621063478
               5 C     -0.333135713583   -0.613366537214    1.684390436516
               6 C      3.077058585875    0.171343280279    0.207156410019
               7 C      3.572514712377    1.466752342184    0.007372619471
               8 C      2.802888217592    2.689523535108    0.070713627350
               9 C      3.661606317069    3.712095126224   -0.226336910448
              10 C      4.965212498309    3.121303739352   -0.443819974009
              11 C      6.155065555258    3.851258219457   -0.775816451272
              12 C      7.456344221483    3.301344437598   -0.767307327377
              13 N      7.555685477038    2.045689714479   -0.302523131086
              14 C      8.934981070517    1.816886256014   -0.492615929045
              15 C      9.690505682751    0.627496306517   -0.563379080481
              16 C      9.160771291802   -0.668407577579   -0.655123724570
              17 C      9.923959671651   -1.891854494132   -0.767406749437
              18 C      9.019776009987   -2.914168534653   -0.860209518407
              19 C      7.701341170503   -2.323571545266   -0.773186103075
              20 N      7.844024496863   -0.966601183747   -0.638204402886
              21 C      6.469130522544   -3.053682243054   -0.808353767493
              22 C      5.206646266307   -2.503893511049   -0.494666840340
              23 C      3.939444022154   -3.170412393785   -0.455251613921
              24 C      3.062015730394   -2.229640011297   -0.057012689319
              25 C      3.831088430977   -1.018450149368    0.109079598332
              26 N      5.220542470295   -1.251474701366   -0.008990872316
              27 C      6.530757718625   -4.507119640102   -1.128502071556
              28 C      6.965807718571   -4.941059119266   -2.389109014520
              29 C      7.021182933445   -6.300439435310   -2.692048099149
              30 C      6.648484072268   -7.247412555801   -1.737946368437
              31 C      6.220036550165   -6.827012033419   -0.478481207102
              32 C      6.160052332712   -5.467870941770   -0.176393497950
              33 C     11.168628946331    0.755376286109   -0.703785643047
              34 C     11.945150411093    1.284388857739    0.337014974086
              35 C     13.327429341312    1.400961106672    0.203067403441
              36 C     13.954888935973    0.993309460240   -0.974308762473
              37 C     13.192060607571    0.464772860540   -2.015744197232
              38 C     11.809933210942    0.344012893394   -1.880875042060
              39 C      9.646524952459    3.031264604373   -0.816451920178
              40 C      8.699626290480    3.971600428512   -1.006451483482
              41 C      6.012230159942    5.302449822825   -1.084023976203
              42 C      5.299978596567    5.719743617036   -2.218063824592
              43 C      5.160672130257    7.075461359185   -2.510620184322
              44 C      5.726861499709    8.034997393477   -1.671218647928
              45 C      6.433780423862    7.631311550359   -0.538203828745
              46 C      6.577483562410    6.275608636802   -0.247362420009
              47 N      4.858054345253    1.764330979701   -0.270860887433
              48 H     -2.267099093198   -0.276292587402    0.778909683116
              49 H     -1.303817432616    0.695348646233   -1.304881489524
              50 H      1.155855377500    0.898590659910   -1.561513578046
              51 H      1.711069433649   -0.827397716257    2.343515079240
              52 H     -0.747337778497   -1.034223480847    2.603893980723
              53 H      3.430445761814    4.774063170794   -0.271277615706
              54 H     11.008838082647   -1.967274934897   -0.783097741982
              55 H      9.234663372137   -3.976246364806   -0.954611137812
              56 Zn     6.353474945458    0.399490258981   -0.431175217916
              57 H      3.739137063340   -4.199512229818   -0.743258214904
              58 H      1.980865062622   -2.329419736894   -0.005161898111
              59 H      7.251422181833   -4.201276921219   -3.140922759596
              60 H      7.354219263433   -6.621229227875   -3.682186298348
              61 H      6.693455562140   -8.313089076448   -1.975118378007
              62 H      5.932687373703   -7.562444653382    0.277019887527
              63 H      5.831217392768   -5.142119404087    0.813481683240
              64 H     11.457517912076    1.598441806681    1.263160478219
              65 H     13.918289647755    1.810283103852    1.026234441407
              66 H     15.038615437064    1.085608589152   -1.079354340582
              67 H     13.675119365161    0.147087154049   -2.943071158787
              68 H     11.213892074610   -0.063290160573   -2.701181002509
              69 H     10.712757646440    3.134693546533   -1.001366309147
              70 H      8.828888909111    5.004324282498   -1.321396163446
              71 H      4.861102103944    4.969184708485   -2.879980422660
              72 H      4.608797258463    7.383347273156   -3.402233651708
              73 H      5.615308085073    9.097966239796   -1.898908797092
              74 H      6.874515339819    8.377501843017    0.127553206325
              75 H      7.125170999469    5.963064053881    0.644978090651
              76 H      1.742497484295    2.763618512239    0.301207512621
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     26 
    Coordinates:
               0 C     -1.183024548405   -0.185640654673    0.665884638715
               1 C     -0.643650600165    0.360339031894   -0.498791704209
               2 C      0.737696701701    0.476787936286   -0.643521650707
               3 C      1.602510661141    0.044402269054    0.372324901630
               4 C      1.049208956111   -0.499626511443    1.540333605497
               5 C     -0.332233557054   -0.612586551970    1.685910025146
               6 C      3.078229004798    0.172117769921    0.208984931221
               7 C      3.573034208899    1.467200457416    0.008357115784
               8 C      2.803038827214    2.689781682424    0.071415326131
               9 C      3.661433462491    3.712210831217   -0.226244377142
              10 C      4.964974388109    3.121289066413   -0.443763636753
              11 C      6.154490516816    3.851006079529   -0.776037489401
              12 C      7.455390674464    3.300896711118   -0.767774877401
              13 N      7.555148252115    2.045762105920   -0.302311507113
              14 C      8.934125431474    1.815561746771   -0.491904937132
              15 C      9.689904371474    0.626580933658   -0.562157658965
              16 C      9.160571383827   -0.669027314876   -0.654880065126
              17 C      9.924053571187   -1.892282429431   -0.767524972333
              18 C      9.020044405273   -2.914478104735   -0.860814603368
              19 C      7.701666090900   -2.323786054067   -0.773647619323
              20 N      7.843967833231   -0.966980799161   -0.638055359556
              21 C      6.469778646438   -3.053670992472   -0.808619117441
              22 C      5.207749901525   -2.503700973004   -0.494736282519
              23 C      3.940090259791   -3.169472855170   -0.455496482132
              24 C      3.062995633533   -2.228323465301   -0.056327430485
              25 C      3.832438270742   -1.017282331836    0.110463310425
              26 N      5.221489483137   -1.251904658894   -0.008027397609
              27 C      6.531076772595   -4.506972430028   -1.129531168991
              28 C      6.966107916384   -4.940310692017   -2.390364086330
              29 C      7.021158205054   -6.299527453327   -2.694102900274
              30 C      6.648181134278   -7.246968069283   -1.740577466208
              31 C      6.219842490289   -6.827193074784   -0.480863874014
              32 C      6.160186200508   -5.468216604623   -0.177980698022
              33 C     11.168084521501    0.754763414421   -0.702125508524
              34 C     11.944270217606    1.283695475728    0.338971945963
              35 C     13.326545698634    1.400666563366    0.205353196693
              36 C     13.954372212669    0.993467623202   -0.971985908164
              37 C     13.191907239397    0.464931850881   -2.013685072269
              38 C     11.809776883273    0.343778528373   -1.879139937387
              39 C      9.645830870152    3.029837551953   -0.816434529364
              40 C      8.698995901495    3.970527593936   -1.007248540984
              41 C      6.011608850684    5.302072777425   -1.084998737416
              42 C      5.299024604989    5.718727238712   -2.219083406794
              43 C      5.159570217990    7.074275084130   -2.512378701198
              44 C      5.725929903376    8.034318389118   -1.673675909256
              45 C      6.433136689027    7.631298894076   -0.540602376302
              46 C      6.576974773719    6.275765443782   -0.249019833859
              47 N      4.858343140959    1.764469060556   -0.270017716806
              48 H     -2.266069547982   -0.275532145238    0.780134155711
              49 H     -1.302459748477    0.695935780780   -1.303588631596
              50 H      1.157250340157    0.899086223436   -1.559876831246
              51 H      1.711861694338   -0.826494059664    2.345407018704
              52 H     -0.746583587294   -1.033298496693    2.605413301062
              53 H      3.430121779166    4.774128488983   -0.271643624852
              54 H     11.008938448691   -1.967620144585   -0.783199759208
              55 H      9.234979876237   -3.976510539666   -0.955630234153
              56 Zn     6.353111927281    0.399359420885   -0.434390487726
              57 H      3.739127738521   -4.198303011272   -0.743970975982
              58 H      1.981847638724   -2.327873956210   -0.004319818407
              59 H      7.251906103012   -4.200160390111   -3.141746659851
              60 H      7.354144868491   -6.619817701074   -3.684420615837
              61 H      6.692896105564   -8.312516505141   -1.978369723122
              62 H      5.932323804967   -7.562996877200    0.274211391625
              63 H      5.831475366096   -5.142976896999    0.812104562045
              64 H     11.456358976702    1.597417056275    1.265085082566
              65 H     13.917115510242    1.809970654414    1.028738928445
              66 H     15.038096896251    1.086080844971   -1.076774512442
              67 H     13.675250000124    0.147588575109   -2.940982382371
              68 H     11.214020385491   -0.063461650624   -2.699683034138
              69 H     10.712083987609    3.133099319082   -1.001227881133
              70 H      8.828703307637    5.003062798788   -1.322608211511
              71 H      4.860035059657    4.967778295132   -2.880481658212
              72 H      4.607454765558    7.381627744474   -3.404029691308
              73 H      5.614252115978    9.097154927774   -1.901928874837
              74 H      6.873983422033    8.377890708733    0.124632110121
              75 H      7.124852253710    5.963775765778    0.643397229680
              76 H      1.742671599729    2.763805698130    0.302038422147
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     27 
    Coordinates:
               0 C     -1.182033332982   -0.185009916112    0.667140212139
               1 C     -0.642481093726    0.360884323087   -0.497489201427
               2 C      0.738892661281    0.477294565625   -0.642021769547
               3 C      1.603580792574    0.044942493983    0.373957326075
               4 C      1.050079761066   -0.498931831360    1.541945652002
               5 C     -0.331386913996   -0.611865672305    1.687326647107
               6 C      3.079334609843    0.172869856108    0.210727464311
               7 C      3.573520371133    1.467638441115    0.009311952992
               8 C      2.803174258409    2.690037230644    0.072101698433
               9 C      3.661262715919    3.712327736958   -0.226132642946
              10 C      4.964738370133    3.121276782796   -0.443682554448
              11 C      6.153932652300    3.850759229350   -0.776223961503
              12 C      7.454467716029    3.300458844274   -0.768189084719
              13 N      7.554653475905    2.045829923102   -0.302063534621
              14 C      8.933314154369    1.814285416525   -0.491210047429
              15 C      9.689337488163    0.625700192921   -0.560986305715
              16 C      9.160389877686   -0.669624657240   -0.654622295726
              17 C      9.924153465525   -1.892694619536   -0.767609760982
              18 C      9.020311769825   -2.914776377694   -0.861358154234
              19 C      7.701990081121   -2.323990924387   -0.774053705268
              20 N      7.843918383277   -0.967341044468   -0.637884408908
              21 C      6.470411920841   -3.053652614139   -0.808849464164
              22 C      5.208822024849   -2.503504622268   -0.494781510279
              23 C      3.940721962417   -3.168560800123   -0.455731270407
              24 C      3.063934408271   -2.227052505171   -0.055684882100
              25 C      3.833719763536   -1.016148536702    0.111791207474
              26 N      5.222378697664   -1.252313080698   -0.007064687429
              27 C      6.531385036208   -4.506822376935   -1.130497765098
              28 C      6.966394432207   -4.939584242759   -2.391548029174
              29 C      7.021124811167   -6.298643526200   -2.696055531022
              30 C      6.647875404119   -7.246531124714   -1.743084141149
              31 C      6.219642732667   -6.827355467192   -0.483132358711
              32 C      6.160309184995   -5.468537402130   -0.179484523766
              33 C     11.167568416736    0.754179917982   -0.700556549769
              34 C     11.943444080672    1.283043763811    0.340811771358
              35 C     13.325713812361    1.400401740735    0.207488460935
              36 C     13.953877043977    0.993633154544   -0.969821571859
              37 C     13.191748003207    0.465091006436   -2.011760730908
              38 C     11.809617427866    0.343555945111   -1.877506504333
              39 C      9.645160930826    3.028467723078   -0.816415237072
              40 C      8.698378843900    3.969493410335   -1.007996170490
              41 C      6.011018227620    5.301704967472   -1.085913320116
              42 C      5.298124358069    5.717748538352   -2.220045255490
              43 C      5.158541321955    7.073133373771   -2.514053429170
              44 C      5.725068678550    8.033660114708   -1.676020973523
              45 C      6.432543237244    7.631276902909   -0.542887399265
              46 C      6.576497762439    6.275905991520   -0.250589923996
              47 N      4.858614381469    1.764599819069   -0.269195652526
              48 H     -2.265097426897   -0.274848551481    0.781254225653
              49 H     -1.301168114445    0.696468573404   -1.302393469005
              50 H      1.158577447930    0.899558462057   -1.558333364182
              51 H      1.712600529475   -0.825636880507    2.347193859702
              52 H     -0.745880974405   -1.032446705983    2.606824936335
              53 H      3.429811589808    4.774198141188   -0.271968471796
              54 H     11.009044598725   -1.967951156174   -0.783271697358
              55 H      9.235290679802   -3.976765948066   -0.956567301396
              56 Zn     6.352770768758    0.399234953834   -0.437379832172
              57 H      3.739135784337   -4.197129410293   -0.744666882476
              58 H      1.982787728793   -2.326386811284   -0.003554139334
              59 H      7.252373845650   -4.199081854012   -3.142515641085
              60 H      7.354061976779   -6.618455269767   -3.686545558435
              61 H      6.692337883878   -8.311956265473   -1.981472710418
              62 H      5.931956186784   -7.563514277322    0.271533011672
              63 H      5.831717732823   -5.143787819793    0.810801776282
              64 H     11.455277299325    1.596450137363    1.266898970421
              65 H     13.916015065430    1.809694607259    1.031073599709
              66 H     15.037598040065    1.086551034993   -1.074379344237
              67 H     13.675351241954    0.148073346660   -2.939034630783
              68 H     11.214123984012   -0.063630770394   -2.698266287864
              69 H     10.711429598042    3.131572946166   -1.001115504266
              70 H      8.828505597490    5.001844736422   -1.323765722491
              71 H      4.859022665094    4.966427657283   -2.880945732230
              72 H      4.606201950167    7.379976940177   -3.405743409751
              73 H      5.613282205558    9.096369751751   -1.904817359134
              74 H      6.873501107978    8.378251459055    0.121845308391
              75 H      7.124551888486    5.964445793070    0.641902722722
              76 H      1.742828712476    2.763993134134    0.302844614495
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     28 
    Coordinates:
               0 C     -1.208423877890   -0.134026034099    0.714448531661
               1 C     -0.676436178251    0.404742888550   -0.458287594680
               2 C      0.703637078203    0.508673020134   -0.618872172210
               3 C      1.574251282637    0.070736409596    0.388599225132
               4 C      1.028518904202   -0.465960464488    1.564608286879
               5 C     -0.351355947532   -0.566444924269    1.726321092439
               6 C      3.049366321016    0.184276845084    0.210050887568
               7 C      3.555882111442    1.479087165954    0.003745095619
               8 C      2.792348246300    2.704666482701    0.072539279575
               9 C      3.653440254397    3.723969911256   -0.232837260056
              10 C      4.949031232949    3.127059607955   -0.459511914059
              11 C      6.120515540137    3.852729422584   -0.793747018792
              12 C      7.416483549964    3.293535103170   -0.790351919389
              13 N      7.598138636027    2.020681294509   -0.329998282710
              14 C      8.968480674973    1.808815363240   -0.509192846258
              15 C      9.717314061200    0.615052329964   -0.566075754830
              16 C      9.175656854577   -0.679198292043   -0.661021969234
              17 C      9.934872673858   -1.904937924912   -0.765789312134
              18 C      9.027341699401   -2.924617050817   -0.865842184347
              19 C      7.714277691086   -2.328307848278   -0.790772178697
              20 N      7.849508011916   -0.969252172595   -0.655496765342
              21 C      6.498922165281   -3.054537277214   -0.833018920700
              22 C      5.240252937510   -2.494872885451   -0.525701660614
              23 C      3.982018977325   -3.175967336722   -0.503154630967
              24 C      3.069931058131   -2.245488167266   -0.087574133544
              25 C      3.793957148869   -1.009392899973    0.100462114065
              26 N      5.172055964089   -1.225650054785   -0.025435023915
              27 C      6.564787420521   -4.511195655173   -1.150274295035
              28 C      7.013623579097   -4.953669380889   -2.405976094799
              29 C      7.071598715689   -6.318241938201   -2.699505773717
              30 C      6.687804389224   -7.261256935362   -1.741044028998
              31 C      6.245579051960   -6.832096035310   -0.486984102252
              32 C      6.183144499800   -5.468281549259   -0.194384830742
              33 C     11.198314228292    0.727629214837   -0.691885259987
              34 C     11.970502456280    1.249539836187    0.357461842608
              35 C     13.354900729503    1.352193536697    0.238406268388
              36 C     13.989122537963    0.937366186886   -0.932602713421
              37 C     13.230558892793    0.415548903453   -1.982386583207
              38 C     11.846198685411    0.308720486824   -1.862089108671
              39 C      9.631449575744    3.048262721746   -0.843728148432
              40 C      8.647647195704    3.978334158051   -1.042826974707
              41 C      5.974578182748    5.307056736609   -1.098116069008
              42 C      5.251359227782    5.733345094423   -2.225218177656
              43 C      5.112016444368    7.094409668820   -2.507682810612
              44 C      5.688772372774    8.049779378786   -1.665263586350
              45 C      6.406570344511    7.636749731021   -0.539605108780
              46 C      6.550268212978    6.276226206470   -0.259095411816
              47 N      4.848835580857    1.768275595768   -0.287460514676
              48 H     -2.290498910819   -0.214246143759    0.841044768975
              49 H     -1.340182411582    0.744332032046   -1.256948246624
              50 H      1.117186175154    0.924883430191   -1.541528517057
              51 H      1.696434573645   -0.797698764298    2.362941041692
              52 H     -0.759579491174   -0.981882894861    2.651806057227
              53 H      3.429660780792    4.789058255119   -0.276628960352
              54 H     11.019890720838   -1.983081619674   -0.770798123490
              55 H      9.235957062009   -3.989748644787   -0.956930858268
              56 Zn     6.348159048957    0.399772636422   -0.470724619102
              57 H      3.806674015105   -4.209274808334   -0.801548285593
              58 H      1.992866081925   -2.372381151804   -0.037277860004
              59 H      7.308342008198   -4.217162081592   -3.160642104320
              60 H      7.415549243543   -6.646292927164   -3.685132265492
              61 H      6.734965296079   -8.330525825257   -1.970557339931
              62 H      5.949713862344   -7.563886575386    0.271731406978
              63 H      5.843980338841   -5.135505125353    0.791306196615
              64 H     11.477232068435    1.569657810019    1.278362914224
              65 H     13.942067989919    1.756430709691    1.067962541677
              66 H     15.074588682128    1.018889425250   -1.026309462959
              67 H     13.718913994265    0.092297041239   -2.904811157590
              68 H     11.253870214645   -0.093141356063   -2.688974923814
              69 H     10.693430819864    3.178769125212   -1.028593425220
              70 H      8.750774908591    5.015331121531   -1.361972081325
              71 H      4.803823582350    4.986408625645   -2.888930446656
              72 H      4.551637151734    7.409925244434   -3.393224233490
              73 H      5.576978584950    9.116442361012   -1.884756098247
              74 H      6.855476760538    8.378923918210    0.128416055465
              75 H      7.106070094542    5.956104852305    0.627502278664
              76 H      1.734195121922    2.782312874288    0.313218309932
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     29 
    Coordinates:
               0 C     -1.226982419468   -0.127133855187    0.723221118279
               1 C     -0.714395369684    0.417239655772   -0.454437593079
               2 C      0.663019844893    0.521919565949   -0.636737340890
               3 C      1.549708308541    0.079639558799    0.354670594469
               4 C      1.024048144705   -0.464089974167    1.534650454617
               5 C     -0.353314764604   -0.565381168522    1.718096723349
               6 C      3.021892297727    0.190808844533    0.157244919530
               7 C      3.538570488688    1.483801331016   -0.041996902897
               8 C      2.781393336088    2.709916441815    0.043913067576
               9 C      3.644726709153    3.723177501972   -0.251624237721
              10 C      4.933590796929    3.122567931147   -0.493755928461
              11 C      6.096907596285    3.840225024611   -0.812130750651
              12 C      7.385400786289    3.273749380116   -0.826126317453
              13 N      7.631819944728    1.995669872915   -0.405252023075
              14 C      8.990077776813    1.805971341754   -0.575230170046
              15 C      9.732485160417    0.608482613379   -0.619614058677
              16 C      9.182825528866   -0.683460713062   -0.705394380445
              17 C      9.940073867684   -1.909672803811   -0.791559324751
              18 C      9.032802521238   -2.923691088913   -0.881758559016
              19 C      7.722465676903   -2.323715035132   -0.825176535624
              20 N      7.849571055709   -0.968397361729   -0.707867687983
              21 C      6.517618868614   -3.042274120321   -0.855995937805
              22 C      5.261933412492   -2.474906763396   -0.569633541482
              23 C      4.011770872020   -3.171886206401   -0.557352381061
              24 C      3.073103901169   -2.262002180791   -0.160347128630
              25 C      3.757106215088   -1.006323661694    0.036851536194
              26 N      5.120937302334   -1.200309052866   -0.094167045919
              27 C      6.581727472641   -4.498062734683   -1.133342363193
              28 C      7.039386539764   -4.982128321969   -2.361977076800
              29 C      7.093419324137   -6.348851993832   -2.604440158775
              30 C      6.696914578533   -7.250651587586   -1.622435099231
              31 C      6.245506106612   -6.778955344773   -0.395712016688
              32 C      6.187139003191   -5.413949364223   -0.154159343614
              33 C     11.214338923063    0.718630491194   -0.728357074525
              34 C     11.970004794318    1.248207417722    0.326991990117
              35 C     13.356345473579    1.351175680609    0.226467660757
              36 C     14.008014499884    0.929326262266   -0.932591912391
              37 C     13.265210333348    0.400875813156   -1.988929295378
              38 C     11.879172531230    0.293866219297   -1.887175883924
              39 C      9.612183562983    3.065004251241   -0.909311394853
              40 C      8.606807022600    3.974238515524   -1.085575408545
              41 C      5.962144229373    5.293926747282   -1.078237575922
              42 C      5.238603719317    5.762476812416   -2.178695838314
              43 C      5.114961647838    7.126244782723   -2.411754978365
              44 C      5.707192664238    8.040440378539   -1.546925754802
              45 C      6.425634641014    7.584094509156   -0.448208479441
              46 C      6.553699750458    6.221841781565   -0.217303557451
              47 N      4.837281668315    1.767941615587   -0.341520516456
              48 H     -2.307100969686   -0.208231211042    0.866705363909
              49 H     -1.391118015080    0.760516563930   -1.240451507301
              50 H      1.061322710332    0.941736694332   -1.563392031206
              51 H      1.705541657669   -0.801432854290    2.319059230944
              52 H     -0.746199850520   -0.986284625655    2.646595539465
              53 H      3.429144934334    4.788159186826   -0.277972961519
              54 H     11.024635671935   -1.990420001816   -0.785526215214
              55 H      9.237471843975   -3.988760856660   -0.953642980023
              56 Zn     6.339196662828    0.399595912249   -0.545596181585
              57 H      3.860799436370   -4.208583694917   -0.843818351897
              58 H      1.998826844161   -2.415476293551   -0.111407048338
              59 H      7.345010188622   -4.277646701406   -3.134637569385
              60 H      7.444816617792   -6.711602158239   -3.569029607030
              61 H      6.741180283860   -8.321841865449   -1.812220804340
              62 H      5.939573543793   -7.478073763177    0.381499806793
              63 H      5.841298693203   -5.046692207673    0.810729662256
              64 H     11.462602783358    1.574691716622    1.238128898089
              65 H     13.930962385570    1.761358308843    1.060545840456
              66 H     15.094893318834    1.011395898705   -1.011852278697
              67 H     13.767041831925    0.072578932820   -2.902438642015
              68 H     11.299434839082   -0.112755824510   -2.719387578480
              69 H     10.671282710670    3.222006390579   -1.094039226430
              70 H      8.688996559138    5.014294820832   -1.388309935834
              71 H      4.777782016835    5.047824762007   -2.859389771447
              72 H      4.553764739453    7.476935865677   -3.276523606489
              73 H      5.607170307507    9.109399728133   -1.727981260262
              74 H      6.886927082768    8.293387564461    0.237528950001
              75 H      7.109591624200    5.866446436088    0.648782590313
              76 H      1.726100964579    2.790636285737    0.294579235214
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     30 
    Coordinates:
               0 C     -1.243384261687   -0.119251297048    0.793509070073
               1 C     -0.748850968932    0.432761690816   -0.387513676717
               2 C      0.625965761556    0.538630776091   -0.589767469943
               3 C      1.527491861742    0.090003623797    0.385803616696
               4 C      1.020586748650   -0.463353836908    1.568154721996
               5 C     -0.354528129444   -0.565504709206    1.771520850335
               6 C      2.996656789506    0.198288486451    0.173439383646
               7 C      3.528537105567    1.487566562877   -0.019968849636
               8 C      2.780092430666    2.718652448030    0.070215059256
               9 C      3.646226377453    3.726828701409   -0.230231894831
              10 C      4.930917061480    3.118164913522   -0.474756290298
              11 C      6.094917543363    3.826716728668   -0.793121113685
              12 C      7.379302484980    3.249508692213   -0.808772349911
              13 N      7.678687919483    1.966668118963   -0.414312425277
              14 C      9.026976315849    1.804377522664   -0.577439583247
              15 C      9.758517438308    0.601422606867   -0.605675351268
              16 C      9.195827298859   -0.686593613372   -0.682370274432
              17 C      9.946175009919   -1.917626152909   -0.762095630916
              18 C      9.035577269052   -2.926596101521   -0.856626575510
              19 C      7.728437533239   -2.318530580168   -0.804735363386
              20 N      7.856051544781   -0.965316511595   -0.689994954590
              21 C      6.523109856994   -3.028639037830   -0.837064569274
              22 C      5.269607153068   -2.450503022739   -0.555551641321
              23 C      4.021685129136   -3.161069072761   -0.569262496816
              24 C      3.061913738105   -2.272628349784   -0.175550528356
              25 C      3.717041094507   -1.004352604437    0.039548490320
              26 N      5.069035546284   -1.170275659447   -0.095192928974
              27 C      6.583868640099   -4.488835847902   -1.144456252943
              28 C      7.050533593815   -4.941692192355   -2.396527633966
              29 C      7.102422595069   -6.315224562062   -2.686781376725
              30 C      6.694761521498   -7.256349188184   -1.727564055755
              31 C      6.235176830785   -6.816722776849   -0.474529486479
              32 C      6.178685653201   -5.442716655351   -0.185372578610
              33 C     11.240078263341    0.709279309915   -0.701245281786
              34 C     11.980031842411    1.248776075049    0.358241192324
              35 C     13.367921545769    1.351916160906    0.274547333424
              36 C     14.035550651030    0.921046776605   -0.872307345682
              37 C     13.307635466408    0.384363764277   -1.933577577660
              38 C     11.920423416263    0.276939585212   -1.848691881274
              39 C      9.617380938264    3.075786343882   -0.922990152716
              40 C      8.593094936920    3.963129547623   -1.092289289866
              41 C      5.960531813605    5.284472361046   -1.090011481167
              42 C      5.224785450323    5.722613578984   -2.210891101257
              43 C      5.095229382116    7.092784338676   -2.490175359433
              44 C      5.694130285597    8.045417405887   -1.649559383228
              45 C      6.425031091688    7.620314377753   -0.527659803816
              46 C      6.559250225226    6.249404574483   -0.250829800341
              47 N      4.832881595939    1.765919877161   -0.325271151987
              48 H     -2.321537310095   -0.201247560362    0.952421604914
              49 H     -1.437684978947    0.781131234062   -1.160853539804
              50 H      1.010269877744    0.963830133653   -1.519221936061
              51 H      1.714748199061   -0.807992308482    2.338617073971
              52 H     -0.733421191769   -0.993619917861    2.701961134566
              53 H      3.437750978782    4.794756721419   -0.256210752341
              54 H     11.029916303332   -2.004270339059   -0.750225977231
              55 H      9.233616043934   -3.994511928261   -0.926257366550
              56 Zn     6.339240170200    0.399856426612   -0.535746741155
              57 H      3.889586533088   -4.200986908870   -0.862778328872
              58 H      1.988217353530   -2.445650091144   -0.130344125618
              59 H      7.363921303136   -4.206090877253   -3.152024109391
              60 H      7.460357092992   -6.651892080485   -3.671571931739
              61 H      6.736629830755   -8.333496297193   -1.955144107002
              62 H      5.920786299497   -7.547822838759    0.285130332950
              63 H      5.825478723360   -5.100670100540    0.798994910134
              64 H     11.459483513529    1.582908131223    1.259416156729
              65 H     13.931012116354    1.769340867184    1.111975698840
              66 H     15.123399874538    1.003449457760   -0.938408219808
              67 H     13.822048073230    0.049653368620   -2.837918535782
              68 H     11.352401913496   -0.136099513558   -2.684904190854
              69 H     10.675111382650    3.252054237575   -1.110852471368
              70 H      8.655785607846    5.005641989256   -1.398579159565
              71 H      4.758930651853    4.977965437442   -2.873428470704
              72 H      4.524200725795    7.417863231182   -3.372846721532
              73 H      5.589775795108    9.120017239129   -1.867386678870
              74 H      6.891496924208    8.360679506200    0.139521073606
              75 H      7.125410054905    5.918304762597    0.632334386988
              76 H      1.726886509594    2.805704858965    0.325920287063
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     31 
    Coordinates:
               0 C     -1.257971266890   -0.137056249743    0.774935270762
               1 C     -0.783168594265    0.431421717100   -0.406930223319
               2 C      0.587556704984    0.543770795160   -0.630204960520
               3 C      1.504809130278    0.085439180875    0.324742300391
               4 C      1.017531954573   -0.487223229415    1.507011202590
               5 C     -0.353572969640   -0.595151374972    1.731528598335
               6 C      2.970117353134    0.194559706912    0.091134327417
               7 C      3.513602762435    1.480772669996   -0.082786773515
               8 C      2.771882590328    2.713465372485    0.028846422764
               9 C      3.642124928490    3.725333846162   -0.256755624939
              10 C      4.924488867026    3.115885905318   -0.514662050541
              11 C      6.102422059658    3.823012736647   -0.809809105538
              12 C      7.384456609230    3.242535390190   -0.849757108385
              13 N      7.692066311292    1.949600658814   -0.510228044329
              14 C      9.041207583211    1.811631706048   -0.674083647290
              15 C      9.766052208870    0.605108615489   -0.688459537202
              16 C      9.196275472809   -0.680053102365   -0.744308722525
              17 C      9.944525786402   -1.912848259882   -0.801784216422
              18 C      9.032960996750   -2.925007447800   -0.880951041419
              19 C      7.725433297367   -2.315788146768   -0.843941986731
              20 N      7.855882429037   -0.960132364664   -0.752916003678
              21 C      6.512020088002   -3.024271179553   -0.852691872237
              22 C      5.255069786642   -2.443061638507   -0.598671732032
              23 C      4.007910252319   -3.167045708566   -0.630494828647
              24 C      3.034482058152   -2.285872559852   -0.266647081236
              25 C      3.680661838635   -1.011535465300   -0.056791798895
              26 N      5.033553236288   -1.151889687175   -0.191124964709
              27 C      6.573905699334   -4.487701929816   -1.096325071534
              28 C      7.056752803158   -4.987732939040   -2.313270765799
              29 C      7.121354990187   -6.361572572701   -2.538253088124
              30 C      6.709793738339   -7.255930548058   -1.548587226850
              31 C      6.232394218546   -6.769440344066   -0.330872085940
              32 C      6.163397143228   -5.395511452643   -0.106846879059
              33 C     11.248243892479    0.713494790552   -0.765428365481
              34 C     11.971197486560    1.271238126495    0.297606318578
              35 C     13.359620501001    1.379030881623    0.233310557945
              36 C     14.044775633289    0.936250983077   -0.897445782813
              37 C     13.333786416393    0.383720527911   -1.963221521979
              38 C     11.946030353974    0.271002077523   -1.897578783014
              39 C      9.624619186977    3.088881526052   -1.012367558382
              40 C      8.593987184370    3.969030973474   -1.150066504392
              41 C      5.981604584589    5.284403553588   -1.045132155574
              42 C      5.240580435653    5.770013228231   -2.131314877622
              43 C      5.113482711233    7.141322503350   -2.345401034284
              44 C      5.720083872033    8.047573068850   -1.473695211445
              45 C      6.457545673573    7.575264134229   -0.386756566957
              46 C      6.589530666628    6.203608733405   -0.175189627183
              47 N      4.818470561565    1.761132711917   -0.388584359244
              48 H     -2.332889150846   -0.224018995898    0.949816956963
              49 H     -1.484844974568    0.787207779596   -1.164275439285
              50 H      0.956489797830    0.980705512730   -1.561100971637
              51 H      1.724293486750   -0.842996268782    2.259402188556
              52 H     -0.717244098005   -1.038016399263    2.661740792441
              53 H      3.438529645904    4.794168533389   -0.261504293512
              54 H     11.028630842282   -1.998324594331   -0.782147327798
              55 H      9.230478290801   -3.993895969283   -0.928811640736
              56 Zn     6.332129211285    0.400193147131   -0.601990029055
              57 H      3.887150278352   -4.213385056798   -0.908581916690
              58 H      1.961931863192   -2.466821458247   -0.220040646096
              59 H      7.376342804098   -4.289278094705   -3.091059313520
              60 H      7.493984963333   -6.735391101605   -3.494457097255
              61 H      6.763087064987   -8.332291780228   -1.724358461736
              62 H      5.915622793791   -7.463030010556    0.452351211950
              63 H      5.799249755812   -5.016235534256    0.850401540679
              64 H     11.436313863107    1.615876219474    1.185446009797
              65 H     13.909597506282    1.810012742716    1.073704452090
              66 H     15.132902206117    1.022674087646   -0.948799805816
              67 H     13.862454641935    0.040945821872   -2.855587160418
              68 H     11.391017926552   -0.153777228957   -2.737794803411
              69 H     10.681566342705    3.272546739032   -1.198671111087
              70 H      8.649245972663    5.017577002610   -1.439750257341
              71 H      4.765816090924    5.062283558834   -2.816088261715
              72 H      4.536859079032    7.503696239930   -3.199780178197
              73 H      5.616276669330    9.122060973820   -1.639445255820
              74 H      6.929223318534    8.278434808719    0.304705998680
              75 H      7.158081524417    5.835025349312    0.681669777118
              76 H      1.719960818733    2.799154073965    0.292062884359
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     32 
    Coordinates:
               0 C     -1.266340737719   -0.147303352135    0.747970791736
               1 C     -0.800058526058    0.439789212628   -0.428032794553
               2 C      0.569175353471    0.558411941823   -0.657896304999
               3 C      1.493672501886    0.087816870866    0.284245158500
               4 C      1.014751250903   -0.505635076847    1.459754268250
               5 C     -0.354821561120   -0.618954059210    1.691408236306
               6 C      2.957836704837    0.196011309753    0.041193709835
               7 C      3.510105893774    1.478115663432   -0.106321036013
               8 C      2.770829484154    2.711101227618    0.017593190219
               9 C      3.644104118354    3.722656157359   -0.246327983406
              10 C      4.924840624603    3.112507510667   -0.509033784661
              11 C      6.107763087241    3.820169208048   -0.784924615162
              12 C      7.387060105573    3.239364182043   -0.847308009450
              13 N      7.693767001229    1.941018011559   -0.560684023948
              14 C      9.043077172055    1.811165816552   -0.732671072945
              15 C      9.768923043220    0.603729949775   -0.735372337258
              16 C      9.196922819025   -0.677584337922   -0.761272450543
              17 C      9.945456204656   -1.910429151430   -0.803681128006
              18 C      9.035311359817   -2.922510962077   -0.861167776294
              19 C      7.728200350007   -2.312744323808   -0.831402806599
              20 N      7.857523411883   -0.956484878709   -0.761131599549
              21 C      6.513399246297   -3.020899579002   -0.823082522747
              22 C      5.254143622281   -2.439143378823   -0.596038418496
              23 C      4.009949236647   -3.168305631749   -0.645120715115
              24 C      3.028899604868   -2.288840223440   -0.323945333158
              25 C      3.667113451511   -1.010885131240   -0.117797397479
              26 N      5.021901837877   -1.142607651662   -0.244050815042
              27 C      6.575496922686   -4.488454359463   -1.051386817704
              28 C      7.063137994482   -4.999697016837   -2.262511936683
              29 C      7.124589771130   -6.375973510469   -2.477978432837
              30 C      6.706466246643   -7.261328866307   -1.483773117809
              31 C      6.225773353253   -6.763526820671   -0.271917315066
              32 C      6.158689557986   -5.387562515373   -0.057866469130
              33 C     11.251490307987    0.711195602681   -0.806163478855
              34 C     11.965850753471    1.295886060555    0.247033596691
              35 C     13.353811258883    1.409505914526    0.187529800389
              36 C     14.047200333084    0.946783912144   -0.929025146520
              37 C     13.344815500251    0.368526605932   -1.985514000641
              38 C     11.957501823581    0.249778051979   -1.924497359971
              39 C      9.619848471428    3.091756524386   -1.066774355965
              40 C      8.590483356818    3.970745293888   -1.163562211872
              41 C      5.989439107588    5.285637649352   -1.003256035596
              42 C      5.243458116139    5.784522236745   -2.079853727329
              43 C      5.119486497321    7.157934474728   -2.280195917270
              44 C      5.733316770142    8.052694435103   -1.403641394361
              45 C      6.474863491191    7.567045232218   -0.326692092475
              46 C      6.604476944878    6.193898670449   -0.129275528239
              47 N      4.816122582370    1.756822906828   -0.403051474413
              48 H     -2.340197050941   -0.239090333220    0.927965438409
              49 H     -1.507627338681    0.804774611232   -1.175867783740
              50 H      0.931471002076    1.008864306821   -1.584690204720
              51 H      1.727340452952   -0.873990230088    2.200791357653
              52 H     -0.711920215452   -1.077786913540    2.616052764429
              53 H      3.443320943423    4.790700615651   -0.235206259076
              54 H     11.029628415909   -1.994952408786   -0.786090536769
              55 H      9.233351529992   -3.990625367678   -0.892085546026
              56 Zn     6.333387441149    0.399981039077   -0.598540340925
              57 H      3.896450913301   -4.216478033449   -0.903180482529
              58 H      1.958554207580   -2.474309055790   -0.285047842172
              59 H      7.386666010575   -4.307950394156   -3.044405872858
              60 H      7.499122641718   -6.758353157514   -3.430871226688
              61 H      6.756043561126   -8.340483535780   -1.652374922087
              62 H      5.903233648722   -7.450526060996    0.514575140253
              63 H      5.790108240373   -5.000046403561    0.894962457698
              64 H     11.424075366843    1.657599762792    1.123118695499
              65 H     13.896993213621    1.861404832200    1.019952575284
              66 H     15.135022372491    1.038221033277   -0.976985881780
              67 H     13.880133690861    0.010913458247   -2.867336114468
              68 H     11.409071812663   -0.194110927830   -2.757804148189
              69 H     10.673332183658    3.279442470701   -1.259577112154
              70 H      8.642984688123    5.021106223111   -1.434338043400
              71 H      4.763557537064    5.085495511257   -2.768905530488
              72 H      4.540091039782    7.530491419530   -3.128002209891
              73 H      5.632851335496    9.129495267062   -1.558913480873
              74 H      6.952839478964    8.261581950721    0.368115340453
              75 H      7.177713664657    5.815553275465    0.719826547066
              76 H      1.718371152926    2.796137257233    0.278168258827
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     33 
    Coordinates:
               0 C     -1.271985341388   -0.160909035221    0.769282831065
               1 C     -0.824983639248    0.454902167024   -0.399130233825
               2 C      0.540546049406    0.582720481339   -0.646371635159
               3 C      1.480694450929    0.092956295781    0.270545243941
               4 C      1.021006482725   -0.531231239830    1.437752329934
               5 C     -0.344901490401   -0.652900816965    1.687315355983
               6 C      2.941150424438    0.201413086179    0.006868661719
               7 C      3.507007449795    1.479183207046   -0.118508548140
               8 C      2.775763647804    2.715074415484    0.023074211544
               9 C      3.652323776906    3.726122192805   -0.237956063984
              10 C      4.928721436104    3.111153820236   -0.510786849886
              11 C      6.116324179316    3.819173726180   -0.780336463834
              12 C      7.393549454441    3.235451711290   -0.862163288243
              13 N      7.702496490598    1.925384422633   -0.622676014062
              14 C      9.053685175840    1.804210446901   -0.790293795257
              15 C      9.777220529942    0.596501173471   -0.777147964131
              16 C      9.196046501896   -0.682058688761   -0.789126825315
              17 C      9.940246332635   -1.919226115546   -0.822277786632
              18 C      9.027407115730   -2.930942961467   -0.880391564403
              19 C      7.722778848978   -2.315249684993   -0.856493188559
              20 N      7.855206511950   -0.955722794730   -0.791977300346
              21 C      6.505635423285   -3.023664000862   -0.844095034179
              22 C      5.243875866648   -2.438355745262   -0.634628383384
              23 C      3.996682071410   -3.167777743784   -0.696143267606
              24 C      3.007320222101   -2.284380598928   -0.382318190857
              25 C      3.642638509730   -1.004936208812   -0.180784547169
              26 N      4.998227328555   -1.128053967737   -0.316924284949
              27 C      6.569739014971   -4.494086270041   -1.044217372435
              28 C      7.075402477585   -5.026273788271   -2.235771444896
              29 C      7.143787564789   -6.402597859737   -2.422242215758
              30 C      6.714212088565   -7.267043794190   -1.418782943974
              31 C      6.215040050420   -6.748161088024   -0.227483290537
              32 C      6.141630976501   -5.372579912371   -0.042159430822
              33 C     11.260314697261    0.706147001189   -0.826091410603
              34 C     11.951856119694    1.307587898383    0.235294210265
              35 C     13.339734070378    1.431755253313    0.198020631260
              36 C     14.055899248206    0.965993234783   -0.905952827054
              37 C     13.376312915682    0.372998159979   -1.971267844507
              38 C     11.989147831679    0.241816109224   -1.931418923475
              39 C      9.629353915139    3.086991078341   -1.111883100682
              40 C      8.596111291170    3.968829747918   -1.189029391060
              41 C      5.999080054398    5.289232808695   -0.985479004814
              42 C      5.236881534873    5.794952806674   -2.049603372789
              43 C      5.109196974895    7.170773270512   -2.241120086758
              44 C      5.735968433356    8.061849338972   -1.367938831946
              45 C      6.493604773028    7.569568560810   -0.303767835642
              46 C      6.626596778069    6.193901937172   -0.114977468837
              47 N      4.813144851427    1.753372995402   -0.419358387407
              48 H     -2.343011924167   -0.259941320703    0.962802821942
              49 H     -1.545112383106    0.834487444720   -1.127640972982
              50 H      0.887919607961    1.054586658823   -1.567819822859
              51 H      1.746174753392   -0.917717350242    2.157591232854
              52 H     -0.687199863577   -1.135486265470    2.605208989376
              53 H      3.456731973767    4.796170590471   -0.217595632390
              54 H     11.024081332652   -2.006337321214   -0.798399507846
              55 H      9.221788976462   -4.002113008449   -0.907938735541
              56 Zn     6.332729447522    0.397787715247   -0.604442219371
              57 H      3.886117840312   -4.220317997699   -0.952325951942
              58 H      1.935564853243   -2.470254460246   -0.335966171445
              59 H      7.409219168852   -4.350550881474   -3.024401638343
              60 H      7.533531746330   -6.801341107271   -3.359413559559
              61 H      6.769795534991   -8.346252436659   -1.563993423953
              62 H      5.883689644611   -7.418774960368    0.566377232020
              63 H      5.759212115709   -4.968525214078    0.895719545927
              64 H     11.391382165647    1.673077084398    1.100817217595
              65 H     13.865290362621    1.895219807796    1.037239237105
              66 H     15.143650173680    1.067033644198   -0.937354402827
              67 H     13.929977515214    0.014517752191   -2.843980871915
              68 H     11.458120622209   -0.211829868360   -2.772402884851
              69 H     10.684844187568    3.275627393002   -1.299942411365
              70 H      8.647186541754    5.023267376876   -1.448861769735
              71 H      4.746633853981    5.098718478995   -2.736394190988
              72 H      4.516769217356    7.547755319255   -3.079709670170
              73 H      5.632855992350    9.141009746231   -1.515963568982
              74 H      6.981716410557    8.261649307164    0.388705807756
              75 H      7.212994610552    5.811124133513    0.725013464825
              76 H      1.725443812897    2.802324725603    0.291828846370
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     34 
    Coordinates:
               0 C     -1.287039173705   -0.148718230492    0.735800318144
               1 C     -0.841029958187    0.463704805630   -0.437713961961
               2 C      0.524424426687    0.587155866914   -0.687455881817
               3 C      1.465519869971    0.095967286643    0.231316983945
               4 C      1.006777135439   -0.525120461923    1.404109276784
               5 C     -0.359031413117   -0.641789086393    1.656408166819
               6 C      2.925884204298    0.199585545353   -0.034072612938
               7 C      3.498836136043    1.478652008549   -0.153736655112
               8 C      2.769494350024    2.717541511732   -0.010283983797
               9 C      3.648339944412    3.729745711429   -0.265955760050
              10 C      4.923153688340    3.112591821938   -0.542554612963
              11 C      6.110868352809    3.824395086168   -0.807585683865
              12 C      7.387013607168    3.241029929128   -0.906041292888
              13 N      7.696750932217    1.917660144603   -0.695480844142
              14 C      9.050087866990    1.799837902242   -0.863777829666
              15 C      9.777648780764    0.595850375370   -0.822977578751
              16 C      9.197430915874   -0.680921286524   -0.792047757969
              17 C      9.943934291001   -1.915093777395   -0.794767400988
              18 C      9.032516408200   -2.927196543048   -0.826537727418
              19 C      7.726769346954   -2.313528971744   -0.814540477508
              20 N      7.857747231541   -0.955063593105   -0.785086829963
              21 C      6.511268900967   -3.025014287394   -0.786801201882
              22 C      5.242870457633   -2.443648885990   -0.601067504615
              23 C      3.997550402287   -3.178357550675   -0.647402301230
              24 C      3.000318779905   -2.291743760817   -0.381642085943
              25 C      3.628441204612   -1.007674558403   -0.212822126517
              26 N      4.985525004813   -1.125542741346   -0.345090163349
              27 C      6.584047889742   -4.500416319740   -0.989484181773
              28 C      7.095595991354   -5.020955420991   -2.192576328015
              29 C      7.165202833780   -6.402132557876   -2.400604558580
              30 C      6.730680317475   -7.285141702830   -1.405888490405
              31 C      6.227254903899   -6.778341213456   -0.201533292861
              32 C      6.152924873522   -5.396431724746    0.005400299103
              33 C     11.260183461073    0.707165918117   -0.868098435603
              34 C     11.941886223539    1.358826494825    0.167133082065
              35 C     13.329129965975    1.486290523343    0.135010459494
              36 C     14.054745153087    0.971247998283   -0.936133894496
              37 C     13.385315649469    0.326634443781   -1.974336307173
              38 C     11.998485527203    0.194269589765   -1.940842417473
              39 C      9.623335278146    3.083596924589   -1.184099953465
              40 C      8.590304720576    3.973789076839   -1.233768277892
              41 C      6.000257204013    5.294029056823   -0.968503364298
              42 C      5.231013308347    5.835338302993   -2.000616604920
              43 C      5.109376704157    7.208845253274   -2.143751553082
              44 C      5.750541626863    8.062437340499   -1.255438939757
              45 C      6.516986587102    7.534533725389   -0.225552971668
              46 C      6.642966254045    6.161703012806   -0.084436401572
              47 N      4.806227898325    1.750116060622   -0.454097558822
              48 H     -2.357926638258   -0.243741724815    0.931702080270
              49 H     -1.561957855776    0.844074079550   -1.167517618926
              50 H      0.871365387463    1.056999730034   -1.612311796478
              51 H      1.732768131124   -0.912240159810    2.126245537923
              52 H     -0.700857893855   -1.121251323859    2.578921504807
              53 H      3.454199259627    4.801732163342   -0.242485561423
              54 H     11.028072950354   -1.999618461953   -0.769869108729
              55 H      9.228955890403   -3.996049884140   -0.828693370579
              56 Zn     6.332519216483    0.398778413697   -0.606365758658
              57 H      3.892596430700   -4.235876157597   -0.868105171454
              58 H      1.929057371139   -2.480331258006   -0.336069694870
              59 H      7.430228307237   -4.330696108594   -2.976073832442
              60 H      7.557995600477   -6.790011879045   -3.348677392739
              61 H      6.785770057742   -8.368832152920   -1.568286893570
              62 H      5.891780149870   -7.464385447107    0.585635035776
              63 H      5.764181473479   -5.002873640615    0.952705385182
              64 H     11.373850780941    1.762415980516    1.006869030447
              65 H     13.846817174858    1.990244587361    0.953060811551
              66 H     15.142173907456    1.073620358373   -0.962990251519
              67 H     13.946659253370   -0.071552397355   -2.820506182012
              68 H     11.475303973937   -0.300657051735   -2.760472030443
              69 H     10.678679754602    3.271076889813   -1.375901946984
              70 H      8.641782685383    5.032916794044   -1.483398974989
              71 H      4.729476248978    5.169202387785   -2.699304220749
              72 H      4.510215176861    7.613744604249   -2.955975315471
              73 H      5.651514252688    9.139086329523   -1.364552300866
              74 H      7.016582066780    8.196415658400    0.478436334688
              75 H      7.235852332381    5.751350786388    0.729544860603
              76 H      1.719608251484    2.805529860170    0.260298112987
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     35 
    Coordinates:
               0 C     -1.295051282526   -0.135962200269    0.647901552454
               1 C     -0.832415999321    0.512910212692   -0.496946339049
               2 C      0.535942621170    0.626444769245   -0.734602535876
               3 C      1.463031696083    0.090387187578    0.168282557105
               4 C      0.987502880378   -0.564336249566    1.313841097468
               5 C     -0.381070549514   -0.673570966747    1.552622726496
               6 C      2.926067329181    0.193366175738   -0.081312779212
               7 C      3.499083219124    1.473510564878   -0.154079997147
               8 C      2.768358361834    2.704678325614    0.020711525440
               9 C      3.650650917298    3.717821006219   -0.193536097511
              10 C      4.927051574569    3.109353215905   -0.481345213381
              11 C      6.112730171866    3.826658399714   -0.728138057391
              12 C      7.390195767525    3.251711663922   -0.850498587359
              13 N      7.691072002617    1.927524109541   -0.696625434333
              14 C      9.042994981407    1.808425361556   -0.880139370817
              15 C      9.774376386126    0.604370043601   -0.862943731520
              16 C      9.199154094716   -0.676305266386   -0.816312674505
              17 C      9.950192918042   -1.908349873198   -0.815275707736
              18 C      9.041965375397   -2.921897094843   -0.823078552025
              19 C      7.734014962974   -2.312779617177   -0.811835841648
              20 N      7.860678878403   -0.952871573738   -0.795922882672
              21 C      6.523177323544   -3.029195210466   -0.777620548983
              22 C      5.251180248496   -2.453184059497   -0.610847099023
              23 C      4.009873528072   -3.188896324731   -0.642972646834
              24 C      3.011896769510   -2.297049569559   -0.428652238378
              25 C      3.635018673077   -1.010046746995   -0.268367880591
              26 N      4.994192885278   -1.130313607251   -0.387542946314
              27 C      6.599126701268   -4.503470219692   -0.947192973205
              28 C      7.115934486568   -5.048632055694   -2.131605869860
              29 C      7.182055609540   -6.428995135415   -2.309330021161
              30 C      6.736684169939   -7.287510258150   -1.303549980192
              31 C      6.225465263470   -6.756227669100   -0.119144351824
              32 C      6.155860441670   -5.374901403474    0.058006901144
              33 C     11.256006354673    0.709359553387   -0.929543982230
              34 C     11.957003957329    1.357627594366    0.096992481764
              35 C     13.344144317331    1.471240323244    0.047721163064
              36 C     14.050832646615    0.943092352612   -1.030006688843
              37 C     13.362615424337    0.299759158707   -2.057836700164
              38 C     11.975649834173    0.182468641666   -2.008084428143
              39 C      9.616117206238    3.097426333942   -1.164322867364
              40 C      8.593514094616    3.989729166661   -1.151977823832
              41 C      5.991311631415    5.299307120372   -0.892479311516
              42 C      5.220402993325    5.827433048453   -1.939776696169
              43 C      5.096101862745    7.205605232842   -2.107992392000
              44 C      5.737807445133    8.079316951036   -1.229253612930
              45 C      6.505329566333    7.565137998657   -0.182506104136
              46 C      6.633371101015    6.185996846626   -0.015947838914
              47 N      4.808175859099    1.750033046717   -0.433963710500
              48 H     -2.368070444904   -0.223242873288    0.834435093649
              49 H     -1.542164560693    0.930531159334   -1.212901847127
              50 H      0.896015680432    1.127647837366   -1.635803599805
              51 H      1.701981530299   -0.984154907804    2.024633563888
              52 H     -0.735858243606   -1.180816563190    2.453207061559
              53 H      3.456282915375    4.783917247593   -0.137695846497
              54 H     11.034750078004   -1.989709661526   -0.798802603306
              55 H      9.242661594723   -3.988794405233   -0.814496347592
              56 Zn     6.335863470919    0.397560757732   -0.588850403390
              57 H      3.907438710465   -4.249391533890   -0.837764118446
              58 H      1.942583329157   -2.486644159754   -0.399585957535
              59 H      7.457139306895   -4.378509257238   -2.924503821753
              60 H      7.579949681532   -6.835903614731   -3.242094180612
              61 H      6.788841654518   -8.370075170558   -1.442227634585
              62 H      5.880149291730   -7.422390569141    0.675779062351
              63 H      5.759649838106   -4.962446991816    0.988775283924
              64 H     11.404271725079    1.768977829484    0.943006403020
              65 H     13.876699225481    1.973126460236    0.858585769463
              66 H     15.138355627450    1.033259660637   -1.069473522836
              67 H     13.909162311902   -0.110034560604   -2.907761024406
              68 H     11.437854342846   -0.313313301271   -2.818638974583
              69 H     10.666485412875    3.288415547398   -1.367582284279
              70 H      8.649647588243    5.052039584873   -1.357755403088
              71 H      4.722865595815    5.146005099979   -2.634509655235
              72 H      4.496883368318    7.598521745476   -2.934122449976
              73 H      5.638584684757    9.160262492803   -1.359166557116
              74 H      7.005907431267    8.243373198660    0.513716930982
              75 H      7.230057268427    5.787914350238    0.809325113189
              76 H      1.716432645992    2.786455313148    0.285138510997
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     36 
    Coordinates:
               0 C     -1.311931687626   -0.138649169492    0.545735453107
               1 C     -0.828045039002    0.503840213678   -0.595158601839
               2 C      0.545365087690    0.619621442541   -0.803114881690
               3 C      1.456415080356    0.091043184735    0.125187557794
               4 C      0.959459706935   -0.557364452089    1.266447695252
               5 C     -0.414061423763   -0.667213340226    1.476709149304
               6 C      2.923892640865    0.192485074403   -0.097281605484
               7 C      3.497721126169    1.473917844028   -0.149369827137
               8 C      2.768447107843    2.704020906356    0.038788140624
               9 C      3.653346531311    3.718377958302   -0.159729497664
              10 C      4.930160652995    3.110999091287   -0.449199578693
              11 C      6.114396330459    3.830873216573   -0.694265943534
              12 C      7.390978509855    3.257090917039   -0.828817064173
              13 N      7.688820745770    1.929301766854   -0.702041240475
              14 C      9.038265941260    1.809576057438   -0.892542100867
              15 C      9.770596557388    0.605905824027   -0.885907611884
              16 C      9.199049208642   -0.676177625077   -0.820884700289
              17 C      9.951913725830   -1.906900884808   -0.807192663171
              18 C      9.045080371329   -2.921499939209   -0.798158264918
              19 C      7.736120683906   -2.313980016720   -0.786594221299
              20 N      7.860972328434   -0.953779561405   -0.786586535148
              21 C      6.527832327443   -3.033559223984   -0.748220700884
              22 C      5.253986375422   -2.459013754748   -0.590526130487
              23 C      4.017364497711   -3.199124169436   -0.632705842818
              24 C      3.014842532172   -2.302235098661   -0.419836954700
              25 C      3.635155521826   -1.010542219951   -0.276335109459
              26 N      4.993229704086   -1.131583810971   -0.390313467976
              27 C      6.605827926962   -4.509706018682   -0.903802817946
              28 C      7.107611376990   -5.068145331896   -2.089080417270
              29 C      7.173967865959   -6.449067826163   -2.253019718778
              30 C      6.745859402739   -7.294892894081   -1.231766954713
              31 C      6.250433374068   -6.750379710051   -0.046271183455
              32 C      6.178747433706   -5.368948374283    0.116365298849
              33 C     11.251128859336    0.709767960125   -0.975117411477
              34 C     11.970076077277    1.339362269082    0.053802161940
              35 C     13.356655692866    1.450782216156   -0.017449311348
              36 C     14.044877849367    0.942128218293   -1.122364456292
              37 C     13.338924601368    0.318668457927   -2.153495392000
              38 C     11.952687189506    0.200591813870   -2.079752417249
              39 C      9.611871207501    3.103023205736   -1.160227286288
              40 C      8.588338382403    3.999202008079   -1.136651800969
              41 C      5.994588111189    5.305650604628   -0.846557535686
              42 C      5.227297383535    5.842850995773   -1.892093568823
              43 C      5.107019614624    7.222251145929   -2.052275413314
              44 C      5.748867724205    8.088531072312   -1.166765638410
              45 C      6.512825219687    7.565415088153   -0.121738256807
              46 C      6.637365322143    6.185116787185    0.036420727719
              47 N      4.808735446854    1.751911628309   -0.419274338398
              48 H     -2.388937200222   -0.228792026826    0.708605265482
              49 H     -1.525181551069    0.912961815243   -1.333128629761
              50 H      0.922109643299    1.113289143754   -1.703060180089
              51 H      1.660999228103   -0.970782034228    1.997697489430
              52 H     -0.785396962809   -1.169534398539    2.374131620830
              53 H      3.459133139154    4.785324851920   -0.094750057277
              54 H     11.036238073884   -1.987394911555   -0.795715553758
              55 H      9.248071758257   -3.988697502805   -0.779919502134
              56 Zn     6.337821576367    0.398016996368   -0.566027801662
              57 H      3.918698745237   -4.265309847140   -0.826561367961
              58 H      1.945418855866   -2.494103543115   -0.398160766223
              59 H      7.436062109204   -4.408088182288   -2.893652290664
              60 H      7.559219773813   -6.866351630670   -3.186925948055
              61 H      6.798290482696   -8.378135381562   -1.359828684525
              62 H      5.919033654158   -7.406022817310    0.760795125058
              63 H      5.796511588724   -4.946216069231    1.049174506233
              64 H     11.431999552559    1.734996123281    0.921359160658
              65 H     13.903094852368    1.937082306190    0.795987485664
              66 H     15.131926999462    1.032990839578   -1.180545205534
              67 H     13.870930265771   -0.074098215000   -3.026336673258
              68 H     11.400837974818   -0.277767222227   -2.894296411177
              69 H     10.659864063486    3.296476738470   -1.373353615225
              70 H      8.642351279145    5.066500854120   -1.335732821248
              71 H      4.729688711467    5.167190145471   -2.592250659516
              72 H      4.510573786146    7.622020820870   -2.877063270514
              73 H      5.653150209116    9.170743957323   -1.290881195722
              74 H      7.013787576396    8.237512621259    0.579577314137
              75 H      7.230693193311    5.780400320195    0.860989027418
              76 H      1.715725177262    2.785022720024    0.298737969126
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     37 
    Coordinates:
               0 C     -1.061157073299   -0.182670540143    1.289843322102
               1 C     -0.780323022801    0.506014593929    0.112030488439
               2 C      0.536428007679    0.638063823292   -0.325775034750
               3 C      1.593024511671    0.082591688438    0.407808937432
               4 C      1.299395626152   -0.609990152846    1.589158721221
               5 C     -0.017399120250   -0.739308368254    2.027364520256
               6 C      2.999265965355    0.207418052675   -0.061080342927
               7 C      3.537783940783    1.486205673139   -0.230844503336
               8 C      2.831850245275    2.719560352249    0.020369686274
               9 C      3.687075769430    3.735162540833   -0.301941949199
              10 C      4.932566549026    3.123660838012   -0.706958757731
              11 C      6.090839474222    3.840263517057   -1.086772887380
              12 C      7.362004332356    3.262048472329   -1.295208145589
              13 N      7.624781515593    1.931115688835   -1.234972655649
              14 C      8.965848314925    1.769145090738   -1.009128741213
              15 C      9.707669929852    0.594901144347   -0.831978890535
              16 C      9.146549484066   -0.686272961038   -0.888695930177
              17 C      9.891712940107   -1.920415133209   -0.809197517250
              18 C      8.985531019812   -2.936963033829   -0.927536199107
              19 C      7.680131232951   -2.326054511852   -1.033636476694
              20 N      7.814498314739   -0.975300675558   -0.990514001080
              21 C      6.464216779130   -3.041275218861   -1.132377027449
              22 C      5.176672120623   -2.464048099678   -1.049537891223
              23 C      3.921916581428   -3.163462371877   -0.958617719204
              24 C      3.000698366976   -2.239583432164   -0.522075605751
              25 C      3.679802198332   -0.964780226640   -0.406468738511
              26 N      4.936646979841   -1.133951741881   -0.922607531112
              27 C      6.547583519577   -4.521878050307   -1.246667119863
              28 C      7.152412632493   -5.106017270252   -2.367765696602
              29 C      7.227040098849   -6.489585591811   -2.494484184553
              30 C      6.703625191688   -7.312779931736   -1.498749852989
              31 C      6.105469773743   -6.742625787518   -0.376382465944
              32 C      6.026564213159   -5.358556455339   -0.250963695370
              33 C     11.180911133718    0.719719628988   -0.671173038839
              34 C     11.711661623966    1.396624203360    0.433971709777
              35 C     13.089965545896    1.522329556733    0.594806745621
              36 C     13.958278902286    0.976382594430   -0.348379315389
              37 C     13.440888025116    0.303918892868   -1.452724005688
              38 C     12.062511731068    0.175542932378   -1.613441817866
              39 C      9.600574090671    3.046115131750   -1.260836292490
              40 C      8.603980706921    3.966537475799   -1.478084804340
              41 C      5.975473477265    5.319442269166   -1.195187450848
              42 C      5.133190661776    5.886491773753   -2.162900190126
              43 C      5.015325641354    7.268534342329   -2.282718933860
              44 C      5.734476249074    8.107948673098   -1.433189968027
              45 C      6.572962462430    7.555053613840   -0.465032211609
              46 C      6.695099348560    6.172310107989   -0.347748850822
              47 N      4.812418159259    1.773050750827   -0.632603456789
              48 H     -2.093936012016   -0.287009292859    1.632090379841
              49 H     -1.592931197779    0.938898399562   -0.475095102410
              50 H      0.752816192861    1.168836834140   -1.254124712117
              51 H      2.114923032031   -1.044960972577    2.169585860118
              52 H     -0.228807914195   -1.278325041870    2.951647652143
              53 H      3.496654887301    4.805279901564   -0.237745263475
              54 H     10.967458972695   -2.004945240627   -0.675825897028
              55 H      9.185273110624   -4.007358518745   -0.910597717184
              56 Zn     6.311147648446    0.396992961946   -0.822445494212
              57 H      3.777270995633   -4.233079119660   -1.098935990573
              58 H      1.950837260917   -2.412553471248   -0.294434495778
              59 H      7.557799096451   -4.463406284503   -3.152159283191
              60 H      7.694483490593   -6.926741334057   -3.378796257021
              61 H      6.761785915861   -8.398421861464   -1.598334488987
              62 H      5.698664760464   -7.380185895944    0.411047900366
              63 H      5.564185382787   -4.915878613539    0.633495399399
              64 H     11.032763567597    1.820273064741    1.175902080789
              65 H     13.487471508463    2.048061898180    1.463624842772
              66 H     15.039289740416    1.076504762107   -0.223402386616
              67 H     14.114834857510   -0.120375915175   -2.199249802887
              68 H     11.659847339226   -0.343472009991   -2.484110047026
              69 H     10.674353158195    3.222168169282   -1.266417271574
              70 H      8.710381075488    5.037548483080   -1.637540412846
              71 H      4.573380693060    5.231616071566   -2.834413848457
              72 H      4.359088261866    7.691535299606   -3.046973497230
              73 H      5.640877298431    9.192371258693   -1.525892185843
              74 H      7.135055426235    8.205666905662    0.208273436511
              75 H      7.346547688244    5.744574850109    0.418069828705
              76 H      1.815837353307    2.804530862085    0.398196591071
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     38 
    Coordinates:
               0 C     -1.119308807758   -0.152142232587    1.150237714827
               1 C     -0.806587888008    0.520083540986   -0.030975690122
               2 C      0.520927531486    0.643024397577   -0.437014788219
               3 C      1.556731827670    0.093748467977    0.331668312724
               4 C      1.231196734272   -0.582012580446    1.516405478450
               5 C     -0.096423586567   -0.701905179505    1.922919215243
               6 C      2.974526675278    0.208151560073   -0.102713217860
               7 C      3.522965328630    1.488517983843   -0.252827232594
               8 C      2.813385570586    2.726093419823   -0.019629722314
               9 C      3.678117942786    3.741250502349   -0.311161667976
              10 C      4.929678524088    3.127413854062   -0.692253830033
              11 C      6.093789795043    3.844102989671   -1.042945445317
              12 C      7.366472552398    3.266657418053   -1.240605596246
              13 N      7.634607612193    1.931799452060   -1.182535459391
              14 C      8.986778873633    1.780589593831   -1.014062006368
              15 C      9.719629436156    0.593909519323   -0.869573600198
              16 C      9.153122856744   -0.688112957036   -0.902627997566
              17 C      9.897765453867   -1.925743712155   -0.837823606888
              18 C      8.989582821623   -2.941185051200   -0.923809246485
              19 C      7.683801054166   -2.328306050446   -1.009016774168
              20 N      7.818815027401   -0.972385691227   -0.975406516062
              21 C      6.469588603823   -3.044408762360   -1.080389522801
              22 C      5.182423063076   -2.468726917734   -0.991605657279
              23 C      3.930716135225   -3.178742297323   -0.873587385272
              24 C      2.991356144373   -2.260505074529   -0.483246956064
              25 C      3.654616885215   -0.978155409715   -0.411213453974
              26 N      4.935908115887   -1.135163466757   -0.871680970817
              27 C      6.563261384124   -4.526208415028   -1.177793101358
              28 C      7.158692872588   -5.116172246919   -2.303371644042
              29 C      7.251243300858   -6.501401149982   -2.415818938207
              30 C      6.755525233826   -7.320458903524   -1.400377796288
              31 C      6.167348838912   -6.744675648533   -0.272217331029
              32 C      6.070978215584   -5.358447826197   -0.160769792726
              33 C     11.196917927396    0.708536378115   -0.747920770592
              34 C     11.764222542472    1.369936712178    0.349658815748
              35 C     13.147199187735    1.486270574643    0.470382442890
              36 C     13.983918845239    0.946687634559   -0.505978105167
              37 C     13.429847527551    0.289735070545   -1.603195298633
              38 C     12.046896845176    0.170127241844   -1.723409419333
              39 C      9.615714379753    3.064727727484   -1.222389576577
              40 C      8.611622827185    3.980350470355   -1.396879483143
              41 C      5.976357643532    5.324161421333   -1.129142438963
              42 C      5.147593003898    5.902459505224   -2.102513817084
              43 C      5.020218139416    7.285377965408   -2.199203098612
              44 C      5.715908181019    8.114093612943   -1.319664088286
              45 C      6.540157648473    7.550050159678   -0.344266206359
              46 C      6.671523567094    6.166141393493   -0.249720565011
              47 N      4.806871983639    1.771182121060   -0.624514997978
              48 H     -2.160403253590   -0.248682016914    1.467793912159
              49 H     -1.602541085339    0.947373784600   -0.645455635022
              50 H      0.761784091192    1.160070344100   -1.368638130079
              51 H      2.030733615507   -1.010666367509    2.125304474678
              52 H     -0.332582173173   -1.227446035142    2.851089760960
              53 H      3.488407819206    4.812922552564   -0.247047211930
              54 H     10.976488008010   -2.012667847797   -0.732909418410
              55 H      9.188800369111   -4.012581027845   -0.904325088411
              56 Zn     6.313887181776    0.397894597843   -0.783790549881
              57 H      3.798829479469   -4.249399156842   -0.988588266708
              58 H      1.939563526540   -2.437513095123   -0.263378992999
              59 H      7.543805636865   -4.476891779377   -3.102300087295
              60 H      7.711599178339   -6.942703702062   -3.303861296398
              61 H      6.828775983244   -8.406721979765   -1.488100906928
              62 H      5.783611568088   -7.378840098235    0.531219584494
              63 H      5.619266934470   -4.911284587145    0.729059356986
              64 H     11.110343541817    1.788780424025    1.117713439426
              65 H     13.573415563032    1.999753105979    1.334488004128
              66 H     15.068430360167    1.039415168779   -0.412460616161
              67 H     14.078565538797   -0.129243079717   -2.375767267177
              68 H     11.615739129653   -0.335879998562   -2.589476554267
              69 H     10.689706576894    3.244328866904   -1.234937254929
              70 H      8.711640165028    5.052314340266   -1.533533786795
              71 H      4.604888460836    5.255986724245   -2.795857588515
              72 H      4.374397156687    7.717180149199   -2.967986246137
              73 H      5.613979771939    9.198482941508   -1.393496884396
              74 H      7.082353272197    8.192009714265    0.353404824747
              75 H      7.308841268421    5.729038199238    0.523287014185
              76 H      1.787265699612    2.813428761686    0.328966294695
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     39 
    Coordinates:
               0 C     -1.162353609732   -0.148330165008    1.050726134608
               1 C     -0.826227346607    0.507716492637   -0.133649049405
               2 C      0.508748849165    0.627468614016   -0.514969775777
               3 C      1.529284197286    0.091049263841    0.282245353576
               4 C      1.179992973661   -0.567763239552    1.470276094951
               5 C     -0.155087703953   -0.685052331480    1.851585564963
               6 C      2.956906242327    0.199921056142   -0.125029682836
               7 C      3.511852853879    1.486520139304   -0.256222204916
               8 C      2.798420368153    2.723521062370   -0.037287320594
               9 C      3.668271394342    3.738873353782   -0.310007438783
              10 C      4.925924805984    3.127680721776   -0.672624350490
              11 C      6.094007573300    3.845311764866   -1.000839930974
              12 C      7.366060141976    3.268273680081   -1.177627731608
              13 N      7.644685176962    1.931933916009   -1.106174345866
              14 C      9.004116068148    1.805964753874   -1.002420697666
              15 C      9.729433842404    0.603891350202   -0.886007011634
              16 C      9.159593990385   -0.682725897126   -0.899851799016
              17 C      9.904198239077   -1.920029804713   -0.849228531508
              18 C      8.995262053124   -2.935092204684   -0.918190630620
              19 C      7.688378041291   -2.323949008150   -0.987865523526
              20 N      7.823310007023   -0.962368309712   -0.952874025968
              21 C      6.476699541904   -3.041863637360   -1.041797017860
              22 C      5.195912671986   -2.465460135890   -0.936968833747
              23 C      3.956462728163   -3.198199410081   -0.818497236104
              24 C      2.996864128523   -2.296395473119   -0.463800675153
              25 C      3.637546458575   -1.001870210913   -0.405392250762
              26 N      4.941242009528   -1.129058274692   -0.802297093940
              27 C      6.570199998140   -4.527039545133   -1.138439989672
              28 C      7.142307807842   -5.128670071878   -2.269813611159
              29 C      7.234665465250   -6.517053283345   -2.368207678911
              30 C      6.761159426866   -7.326091379194   -1.334468505522
              31 C      6.195091532167   -6.738458108387   -0.202693652348
              32 C      6.099678351408   -5.350328340065   -0.104582067762
              33 C     11.211182195174    0.709184828154   -0.796382704825
              34 C     11.811969420935    1.355172350225    0.292771868283
              35 C     13.198724419298    1.462918060307    0.378632905223
              36 C     14.006355398055    0.928456358283   -0.623180868763
              37 C     13.418807312389    0.285694734865   -1.711808377022
              38 C     12.032232615025    0.176040046783   -1.798089905834
              39 C      9.616081215513    3.101770459256   -1.190566731629
              40 C      8.601330332916    4.002809942481   -1.326822822746
              41 C      5.978026887095    5.329257377123   -1.087104564424
              42 C      5.176030839544    5.918006420584   -2.076727848084
              43 C      5.054149077278    7.304408321807   -2.163017296206
              44 C      5.729001431102    8.124448908405   -1.258171376228
              45 C      6.526506961206    7.549690851065   -0.268086321533
              46 C      6.652023107453    6.163450349918   -0.183246237414
              47 N      4.803047663464    1.766490831376   -0.605325964496
              48 H     -2.209309305307   -0.242513787918    1.348533887566
              49 H     -1.609351042710    0.924766352685   -0.770270892988
              50 H      0.766479016914    1.130728310344   -1.449628422036
              51 H      1.967001137075   -0.985975607337    2.101671315529
              52 H     -0.409009089139   -1.198191423597    2.782364437202
              53 H      3.478278101404    4.807589250214   -0.246483463750
              54 H     10.985107450873   -2.007666656289   -0.764330916904
              55 H      9.194543425109   -4.003968047031   -0.899678625963
              56 Zn     6.318446208263    0.401371829307   -0.732028952595
              57 H      3.842714666343   -4.274869530060   -0.942743458958
              58 H      1.945308496814   -2.489188194698   -0.271240528015
              59 H      7.510549798555   -4.497781777376   -3.082654123867
              60 H      7.677497693897   -6.968512996813   -3.259421641509
              61 H      6.834282093232   -8.414544081476   -1.411294761039
              62 H      5.828556769878   -7.364132811415    0.615096049905
              63 H      5.667243263418   -4.894158444080    0.788992541930
              64 H     11.181826083718    1.770523905071    1.081285239194
              65 H     13.650463713090    1.965547840831    1.236599310699
              66 H     15.093641434004    1.013712342609   -0.556493647928
              67 H     14.043616789983   -0.129724916800   -2.504068374329
              68 H     11.576127555884   -0.318039970082   -2.658323732831
              69 H     10.684632082514    3.295328258147   -1.227282462455
              70 H      8.684133746696    5.079998392326   -1.467242913239
              71 H      4.649895927422    5.278555231667   -2.789496237134
              72 H      4.429325944874    7.745711440226   -2.943359951040
              73 H      5.631431249726    9.211309007372   -1.324239728309
              74 H      7.052265404470    8.184353842715    0.449512104814
              75 H      7.267170068766    5.717550583184    0.601761238143
              76 H      1.764851922796    2.810874497674    0.290422522138
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     40 
    Coordinates:
               0 C     -1.204238454549   -0.134106432595    0.938433462668
               1 C     -0.840864684020    0.504427352651   -0.247930088341
               2 C      0.502773501259    0.620288670611   -0.599152401956
               3 C      1.505086103490    0.097298123801    0.230515688046
               4 C      1.128402471489   -0.544444353883    1.419661999751
               5 C     -0.215278089628   -0.657489312583    1.771372430685
               6 C      2.942231008595    0.200162940181   -0.145768435972
               7 C      3.504304534324    1.485693727425   -0.258076530217
               8 C      2.786554795856    2.721191281769   -0.053410740422
               9 C      3.661309589956    3.734756233097   -0.310872856180
              10 C      4.925004815272    3.123277631339   -0.649137965888
              11 C      6.097662348358    3.838782325542   -0.951914222449
              12 C      7.370858563144    3.261685187121   -1.111741900606
              13 N      7.656589921542    1.928030415943   -1.034096123266
              14 C      9.017947381251    1.811290326962   -0.993263946672
              15 C      9.737279582952    0.602490211575   -0.906778000535
              16 C      9.164190661976   -0.683054060590   -0.901026150705
              17 C      9.909352337790   -1.918884037092   -0.863162606225
              18 C      8.998758000514   -2.931864006391   -0.917042822045
              19 C      7.691826100977   -2.319961059940   -0.964507592067
              20 N      7.825255383236   -0.958598452700   -0.934257260681
              21 C      6.481517945007   -3.035984137929   -0.994879156354
              22 C      5.204065724836   -2.458356445140   -0.874855953805
              23 C      3.971013148695   -3.202855373414   -0.758625805165
              24 C      2.996849803568   -2.308358290103   -0.437969760926
              25 C      3.623565077637   -1.008333954910   -0.397136905321
              26 N      4.943358069618   -1.124572110707   -0.732885992838
              27 C      6.577431361478   -4.519792298950   -1.088985071588
              28 C      7.121979780642   -5.126585230912   -2.231559361170
              29 C      7.222767023526   -6.514488483690   -2.320694168477
              30 C      6.785245974069   -7.317702391627   -1.267008816172
              31 C      6.247254360827   -6.724242992889   -0.123320428107
              32 C      6.143739826269   -5.336697706189   -0.034599244988
              33 C     11.221698650812    0.702182568184   -0.851088458696
              34 C     11.851379045177    1.327242021702    0.235155941794
              35 C     13.240155208176    1.431293074198    0.287488222396
              36 C     14.021588032362    0.915609586391   -0.746936252744
              37 C     13.405115068755    0.294419864051   -1.833989383914
              38 C     12.016591572284    0.187468255158   -1.885790414894
              39 C      9.620669488005    3.112602723353   -1.161388333485
              40 C      8.599826863959    4.007444693195   -1.260957280696
              41 C      5.980771454948    5.321780786440   -1.035999385356
              42 C      5.208968150256    5.916276410335   -2.046165722441
              43 C      5.085445729922    7.302897625401   -2.124464939561
              44 C      5.728021538156    8.116732487336   -1.191465859662
              45 C      6.494468444715    7.535491716656   -0.179810221694
              46 C      6.621551176312    6.149249310671   -0.103126494767
              47 N      4.802608214295    1.762343952056   -0.587430855871
              48 H     -2.257918755048   -0.225218928164    1.212828299668
              49 H     -1.609204749116    0.910974107300   -0.910005496632
              50 H      0.781308272357    1.109430883255   -1.535779676664
              51 H      1.900842747468   -0.952118631879    2.076362489118
              52 H     -0.490297352765   -1.157050940902    2.703877191514
              53 H      3.470085183096    4.804156018971   -0.253640896857
              54 H     10.991380559320   -2.007775803825   -0.798898826740
              55 H      9.197606299754   -4.001148559509   -0.903359688416
              56 Zn     6.321640960472    0.401840766215   -0.693869477776
              57 H      3.867218835148   -4.277089070289   -0.880223753238
              58 H      1.941910620972   -2.509175229951   -0.264755278551
              59 H      7.463219853205   -4.500252951289   -3.059919588144
              60 H      7.644299671769   -6.970938791237   -3.221032473204
              61 H      6.865796205276   -8.405508364571   -1.336451299356
              62 H      5.909828030093   -7.345013900539    0.710862427145
              63 H      5.735556384285   -4.875558577966    0.869186511234
              64 H     11.242165679385    1.728450038601    1.049421905451
              65 H     13.714305158905    1.916820247639    1.144628421501
              66 H     15.110279612411    0.998702210925   -0.706803940263
              67 H     14.009029335691   -0.105856103334   -2.652539458880
              68 H     11.538184275047   -0.288469849035   -2.745600172072
              69 H     10.688075410540    3.313677497125   -1.218708938659
              70 H      8.674539665760    5.082769953015   -1.397440592313
              71 H      4.707730981383    5.281532392542   -2.780911584346
              72 H      4.484418826075    7.749888750279   -2.921373768526
              73 H      5.628774329744    9.203529252539   -1.251295555733
              74 H      6.994332786616    8.164943361462    0.560513477571
              75 H      7.211521467595    5.697766542073    0.699099165095
              76 H      1.746514860026    2.809435328092    0.252310796156
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     41 
    Coordinates:
               0 C     -1.247918054386   -0.129694752031    0.802704887503
               1 C     -0.848265073534    0.493798587050   -0.379959248581
               2 C      0.506131045528    0.608063753874   -0.688674888871
               3 C      1.482861631557    0.098595334614    0.180336322621
               4 C      1.069955450460   -0.528136294604    1.365214550981
               5 C     -0.284465637992   -0.639457471706    1.674763655664
               6 C      2.931186936215    0.198315979602   -0.153226338213
               7 C      3.498873079099    1.482306912368   -0.243125054049
               8 C      2.776431939818    2.716434189258   -0.049600549719
               9 C      3.655358036421    3.729909260725   -0.287800564392
              10 C      4.924412235567    3.120287748073   -0.606942742934
              11 C      6.101479126061    3.836301451691   -0.888446456931
              12 C      7.376687083324    3.260703976012   -1.035899186222
              13 N      7.668026805520    1.928714290970   -0.954337059032
              14 C      9.028730286687    1.814666174516   -0.977722776637
              15 C      9.747416666733    0.605682308056   -0.916899909930
              16 C      9.173469149307   -0.678104717864   -0.887698399733
              17 C      9.920692697055   -1.912710815043   -0.862807888970
              18 C      9.010263381611   -2.925942170365   -0.898502409921
              19 C      7.702335416389   -2.315867988855   -0.927284866742
              20 N      7.833085509913   -0.954252145233   -0.902150344044
              21 C      6.492187361356   -3.032780651501   -0.939133024647
              22 C      5.216298242174   -2.455385373917   -0.805840951414
              23 C      3.986798531150   -3.207926517521   -0.710613933039
              24 C      2.999891655584   -2.313871755255   -0.423622672834
              25 C      3.617852700628   -1.009913332241   -0.380584448327
              26 N      4.950704939262   -1.122680964444   -0.655362086806
              27 C      6.585927782193   -4.516224609683   -1.033351003201
              28 C      7.106729728453   -5.126620082127   -2.183469592040
              29 C      7.208249446840   -6.514436014451   -2.267375093689
              30 C      6.794513908362   -7.313819630014   -1.201514108554
              31 C      6.278922035382   -6.716533787282   -0.050728164893
              32 C      6.175481043814   -5.329169702747    0.032991654701
              33 C     11.233240893807    0.701017250095   -0.906932966729
              34 C     11.897888829080    1.325459309782    0.156072851379
              35 C     13.287744723321    1.426653178053    0.163863815132
              36 C     14.034958942310    0.906610318661   -0.891534213251
              37 C     13.383390469315    0.284622064473   -1.955149911405
              38 C     11.993762926929    0.182530407040   -1.963480618146
              39 C      9.623325100253    3.119681961390   -1.142891422258
              40 C      8.598427098245    4.014015418355   -1.202250304854
              41 C      5.984843465538    5.318959952914   -0.973887275087
              42 C      5.238418328255    5.914654136642   -2.001488689123
              43 C      5.113044968831    7.301246819542   -2.077050138227
              44 C      5.728627614752    8.113744924436   -1.124243715731
              45 C      6.470721801220    7.531034569519   -0.095425578237
              46 C      6.599261077367    6.144756208339   -0.021365223104
              47 N      4.803032336116    1.759552567217   -0.553169167094
              48 H     -2.309911427755   -0.219800375405    1.043929731270
              49 H     -1.596106385050    0.889942638242   -1.072436228930
              50 H      0.813361688417    1.085445664795   -1.622549897124
              51 H      1.822122224862   -0.925632619723    2.052137225670
              52 H     -0.587959663472   -1.127449505190    2.604494664773
              53 H      3.462330932059    4.798587833594   -0.231665704232
              54 H     11.003677423750   -2.000510847031   -0.819259251916
              55 H      9.210767176504   -3.994894729270   -0.887411016750
              56 Zn     6.326794840174    0.403137672020   -0.652412407298
              57 H      3.887448403045   -4.284275969709   -0.844192184312
              58 H      1.941197783135   -2.519924686410   -0.283462368582
              59 H      7.429831882533   -4.503857848982   -3.021289780622
              60 H      7.612050364195   -6.974256838221   -3.172776431584
              61 H      6.875518029585   -8.401712566382   -1.267491210286
              62 H      5.959299876607   -7.333836635400    0.792515700585
              63 H      5.784604572874   -4.864918826005    0.941418564513
              64 H     11.315799620745    1.730561263105    0.986185432356
              65 H     13.789342703446    1.913108093691    1.002466492920
              66 H     15.124503007428    0.986709349369   -0.885678742077
              67 H     13.960039248890   -0.120252499257   -2.789116366179
              68 H     11.487627866953   -0.294582986444   -2.804560460257
              69 H     10.687556626780    3.325765206730   -1.232452019662
              70 H      8.667494656780    5.090625794422   -1.343894900135
              71 H      4.757086816497    5.280932124652   -2.751026876226
              72 H      4.531144031789    7.749688139008   -2.886768457492
              73 H      5.627739692094    9.200607900169   -1.182412422485
              74 H      6.950173284797    8.159206974853    0.659927683100
              75 H      7.170442552053    5.691951206499    0.793233850270
              76 H      1.730826271952    2.803626814350    0.235976680822
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     42 
    Coordinates:
               0 C     -1.281713389374   -0.116510038908    0.692635095139
               1 C     -0.849565403997    0.495106102990   -0.484593606206
               2 C      0.512451079078    0.600415920519   -0.760623815290
               3 C      1.463606869349    0.094703518909    0.136275573591
               4 C      1.018463730803   -0.520196220202    1.315267680373
               5 C     -0.343584445574   -0.623362293639    1.591776882580
               6 C      2.920077839087    0.191395851317   -0.161305187158
               7 C      3.491780245593    1.474839770002   -0.235951672696
               8 C      2.764441339307    2.707449145864   -0.051189341923
               9 C      3.645276944980    3.723425320654   -0.275584581162
              10 C      4.919803939029    3.115723660624   -0.575383912150
              11 C      6.101175405278    3.833827154530   -0.835068948058
              12 C      7.379190680222    3.261590519481   -0.971800307284
              13 N      7.674101018686    1.930743153177   -0.889564376107
              14 C      9.033383682641    1.815681862470   -0.966756726221
              15 C      9.755676760318    0.609037432500   -0.931990126649
              16 C      9.180828908638   -0.675178873196   -0.888412824369
              17 C      9.930556283791   -1.907985296920   -0.869653904956
              18 C      9.021338208298   -2.922749074391   -0.886992618569
              19 C      7.712686803716   -2.314358313431   -0.895254986253
              20 N      7.840279049257   -0.953603620682   -0.882478266640
              21 C      6.503152145740   -3.031926839457   -0.878177805468
              22 C      5.226697751928   -2.458128217384   -0.734660539430
              23 C      3.998180066320   -3.213282109822   -0.652593121476
              24 C      3.001541082621   -2.319447503677   -0.414325897710
              25 C      3.615099689264   -1.014396991883   -0.365949629826
              26 N      4.958535318829   -1.128988643884   -0.587974874323
              27 C      6.596041075706   -4.514826693458   -0.973923107137
              28 C      7.088219331965   -5.124622689730   -2.137067587080
              29 C      7.188044663288   -6.512808474564   -2.224428161722
              30 C      6.801720940150   -7.312807392242   -1.148834160580
              31 C      6.314605991767   -6.715829342830    0.015169532708
              32 C      6.212044937392   -5.328092773804    0.101954033406
              33 C     11.241954668204    0.704097573419   -0.957204738064
              34 C     11.933109401551    1.289305316230    0.116826264163
              35 C     13.323153155013    1.386414264103    0.096404130574
              36 C     14.043702005732    0.905560618736   -1.001242809715
              37 C     13.365579040298    0.325022233517   -2.077437701697
              38 C     11.975837030891    0.223053454803   -2.054898265380
              39 C      9.621603790450    3.122339695596   -1.139953372705
              40 C      8.595763673125    4.018038073841   -1.156021499943
              41 C      5.986065113734    5.315893761762   -0.923078396934
              42 C      5.264562717074    5.912121929064   -1.966361922900
              43 C      5.142702905076    7.298480625466   -2.043697848496
              44 C      5.736893314538    8.109683615610   -1.077331629607
              45 C      6.455242894583    7.526137441034   -0.033789166739
              46 C      6.580501916931    6.140268833110    0.041891066708
              47 N      4.799815396948    1.754513217644   -0.528963878196
              48 H     -2.349573792709   -0.199212088252    0.908624584983
              49 H     -1.577188887605    0.890211579515   -1.196885561424
              50 H      0.846145483425    1.071268085279   -1.688399278056
              51 H      1.750700126587   -0.914946291213    2.023191234586
              52 H     -0.672828158525   -1.102084904316    2.517437216959
              53 H      3.449406705259    4.791563245746   -0.221104198705
              54 H     11.014306223082   -1.992988493733   -0.841172704220
              55 H      9.224125019408   -3.990233675307   -0.873084378578
              56 Zn     6.328959343495    0.401716763652   -0.633116504538
              57 H      3.901713295674   -4.286935728548   -0.777493923457
              58 H      1.939990187909   -2.527275716121   -0.302948881986
              59 H      7.389127605912   -4.501469827540   -2.982867708103
              60 H      7.568721538592   -6.972608727765   -3.140446387640
              61 H      6.881526837471   -8.401000812470   -1.217564538071
              62 H      6.015853266283   -7.333878336998    0.865587766546
              63 H      5.841334457871   -4.863969933518    1.019553993765
              64 H     11.371430171238    1.662324083223    0.980453130937
              65 H     13.846314326150    1.838814617395    0.946096620237
              66 H     15.133386250266    0.983763750351   -1.018340575081
              67 H     13.921747962421   -0.048244705153   -2.944466029277
              68 H     11.447913060815   -0.222051439451   -2.905102783777
              69 H     10.681907853453    3.330867392510   -1.261131681433
              70 H      8.662227370210    5.093891741172   -1.295837797149
              71 H      4.800037501963    5.279515774254   -2.726404793221
              72 H      4.580376154432    7.747866011760   -2.865455189054
              73 H      5.638747043054    9.196298719305   -1.137048850029
              74 H      6.919129471346    8.153333121475    0.731083582327
              75 H      7.135389804990    5.686867608223    0.866142819020
              76 H      1.714245972846    2.791609542110    0.218855922524
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     43 
    Coordinates:
               0 C     -1.317028031259   -0.113499952458    0.536233937850
               1 C     -0.842746321892    0.478104005675   -0.635854555201
               2 C      0.528810798806    0.582510010016   -0.861027042174
               3 C      1.446604101702    0.094520563599    0.081355474195
               4 C      0.959739356707   -0.501594170032    1.254004031698
               5 C     -0.411810251178   -0.601718610238    1.480988420781
               6 C      2.912217430577    0.189912585009   -0.164887195369
               7 C      3.486856411289    1.473510591916   -0.221446135995
               8 C      2.756183953832    2.704813681791   -0.040431778597
               9 C      3.641114983910    3.721753172205   -0.237951540183
              10 C      4.920224505677    3.115147626176   -0.518926502822
              11 C      6.105899455258    3.834530037622   -0.751838302360
              12 C      7.384788770165    3.265748993597   -0.888468502225
              13 N      7.679016085932    1.935650700440   -0.818359296112
              14 C      9.034368607596    1.816900359519   -0.952330337091
              15 C      9.760144023259    0.612936404162   -0.945566219235
              16 C      9.187087546993   -0.670564145573   -0.881822479689
              17 C      9.939912963383   -1.902109377470   -0.871821227358
              18 C      9.033272653677   -2.919601198919   -0.867088167452
              19 C      7.723718721875   -2.313249995044   -0.854364338193
              20 N      7.847850126481   -0.951787343343   -0.852107470325
              21 C      6.516357130177   -3.034109722952   -0.814437839050
              22 C      5.239345598726   -2.463226337673   -0.662237904216
              23 C      4.009729368018   -3.218897994007   -0.613017711781
              24 C      3.004677226691   -2.319173651928   -0.401548494571
              25 C      3.616782471194   -1.013367477595   -0.343231508744
              26 N      4.967934793075   -1.132283255488   -0.514508706183
              27 C      6.607969348766   -4.516594225620   -0.908388681355
              28 C      7.078728359818   -5.127108763329   -2.079193624957
              29 C      7.178089210492   -6.514254032237   -2.165783754084
              30 C      6.813102209686   -7.312013610326   -1.081959029703
              31 C      6.346550230395   -6.714196884053    0.089320965839
              32 C      6.243278333035   -5.327616915986    0.174969873125
              33 C     11.244317707360    0.706487383447   -1.020369889250
              34 C     11.968362115149    1.315481299816    0.012369979758
              35 C     13.357219914196    1.410075336416   -0.054019746675
              36 C     14.042332150610    0.899095265583   -1.154693571379
              37 C     13.330996304756    0.293164193894   -2.189055638778
              38 C     11.942157522293    0.197511847265   -2.122900064575
              39 C      9.619604044864    3.123861110241   -1.130948486802
              40 C      8.595612223536    4.022642222662   -1.101841542321
              41 C      5.991695160033    5.316020532391   -0.839750753587
              42 C      5.288287884065    5.909383752221   -1.896942676726
              43 C      5.167339515934    7.295711294497   -1.979688397100
              44 C      5.743757545742    8.109449163684   -1.004265049307
              45 C      6.444049703734    7.528482289298    0.053580955125
              46 C      6.569233993717    6.142323366271    0.134198712747
              47 N      4.799152837584    1.754929691229   -0.490626160562
              48 H     -2.392354155415   -0.195302527022    0.712728464777
              49 H     -1.544764251678    0.857792584700   -1.384022227117
              50 H      0.897092053239    1.037959883809   -1.784393052472
              51 H      1.666497143776   -0.882828827691    1.996728007190
              52 H     -0.774669381214   -1.064619864281    2.402900032886
              53 H      3.444161547376    4.789551016913   -0.178203968306
              54 H     11.024305582688   -1.983709509576   -0.864122387161
              55 H      9.239012128892   -3.987809791132   -0.853827761134
              56 Zn     6.331467479817    0.402865230467   -0.605086042153
              57 H      3.914367220432   -4.293741742279   -0.743712273740
              58 H      1.939338570045   -2.526111111641   -0.320200350995
              59 H      7.363273826216   -4.505255294482   -2.931102297198
              60 H      7.541945198736   -6.974976222319   -3.087695662149
              61 H      6.893594248918   -8.398954083824   -1.149535643843
              62 H      6.064368571338   -7.330809531566    0.945674409828
              63 H      5.887331541045   -4.862123917561    1.097623632261
              64 H     11.434167488801    1.712257821727    0.877539402475
              65 H     13.906719411018    1.883745732892    0.761647507288
              66 H     15.131189097690    0.973830474390   -1.206963006835
              67 H     13.859502952335   -0.105133796310   -3.057138302359
              68 H     11.387350498950   -0.270032202593   -2.938539502424
              69 H     10.676732840642    3.331861220510   -1.283658524660
              70 H      8.661817131156    5.098072613229   -1.233707294533
              71 H      4.837555044888    5.274396776023   -2.663790321455
              72 H      4.619749998298    7.742920347458   -2.813285596072
              73 H      5.646043964566    9.196057707721   -1.067919812831
              74 H      6.894110189820    8.158120339191    0.825053153420
              75 H      7.111799388463    5.690743479251    0.968588106967
              76 H      1.701203636279    2.786323396078    0.210933331820
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     44 
    Coordinates:
               0 C     -1.335771009068   -0.113373900928    0.391254311550
               1 C     -0.825173126911    0.495901194989   -0.752919057141
               2 C      0.552765774506    0.596440815837   -0.937830824781
               3 C      1.439994128141    0.087967800011    0.018640912062
               4 C      0.917159358861   -0.524595648974    1.163559654580
               5 C     -0.460847542159   -0.622248654491    1.349194102982
               6 C      2.911709710488    0.184735066049   -0.182582087335
               7 C      3.485829025430    1.468267873768   -0.220803342149
               8 C      2.749561985486    2.696963886786   -0.043723287939
               9 C      3.636989730913    3.715748235425   -0.208511190977
              10 C      4.921369944043    3.113424653667   -0.474670605423
              11 C      6.108098804479    3.837846712656   -0.684782293261
              12 C      7.388499170605    3.271641207077   -0.819087138125
              13 N      7.689378403127    1.938293609923   -0.754393534862
              14 C      9.039327014141    1.819406498362   -0.932095664010
              15 C      9.767526037003    0.616614345325   -0.952139577709
              16 C      9.197573608337   -0.667967867031   -0.873813349554
              17 C      9.953321129038   -1.897719113514   -0.865372194886
              18 C      9.050011769109   -2.915578792054   -0.825254762095
              19 C      7.739270241415   -2.312480894815   -0.800314019361
              20 N      7.860636414696   -0.951838317585   -0.818123680578
              21 C      6.533426702708   -3.034859940100   -0.736301625496
              22 C      5.256476981291   -2.466376110109   -0.590043523383
              23 C      4.027183608416   -3.223095625971   -0.575954262681
              24 C      3.016371606211   -2.323013070716   -0.413331773205
              25 C      3.625363535883   -1.016126640896   -0.335881019920
              26 N      4.981194891298   -1.135124189404   -0.456383282233
              27 C      6.620594225490   -4.517747459430   -0.824464586936
              28 C      7.089742029305   -5.129204032752   -1.993385853529
              29 C      7.175338360747   -6.517716289966   -2.081293360995
              30 C      6.796646269919   -7.315894808250   -1.001028963813
              31 C      6.330353375650   -6.717165365239    0.167846106918
              32 C      6.241628004124   -5.328610877045    0.255216739054
              33 C     11.247359958956    0.710145094396   -1.078823746185
              34 C     12.007549544407    1.306947098495   -0.064754990591
              35 C     13.393256730671    1.400098364360   -0.179749759826
              36 C     14.038128713236    0.902247276383   -1.312293246304
              37 C     13.290377890543    0.308847960746   -2.328201659036
              38 C     11.904896557201    0.212269156247   -2.212170884978
              39 C      9.617208120216    3.127925769897   -1.128172375971
              40 C      8.592266711105    4.029461597897   -1.066970562347
              41 C      5.993087848356    5.319391258011   -0.766958209348
              42 C      5.291721934360    5.911827251436   -1.825130726987
              43 C      5.170127384054    7.297484630127   -1.906739713286
              44 C      5.744871425520    8.111598356565   -0.929892352791
              45 C      6.444456184161    7.531726667687    0.128111208723
              46 C      6.569752599785    6.145779746405    0.208105938408
              47 N      4.802181669474    1.752383259801   -0.460888415825
              48 H     -2.416132559344   -0.192295295434    0.536005334294
              49 H     -1.503554258916    0.892579565124   -1.510692946300
              50 H      0.950703212074    1.067691947248   -1.838086080973
              51 H      1.600391005728   -0.922262728589    1.916094960256
              52 H     -0.852541511377   -1.098788891196    2.249200234804
              53 H      3.437588392273    4.782563811275   -0.140384793696
              54 H     11.037904669672   -1.976009432201   -0.876378128022
              55 H      9.258638380974   -3.982093217247   -0.799837475888
              56 Zn     6.337898085719    0.402127146339   -0.586832693315
              57 H      3.935301060199   -4.300303567488   -0.702829741828
              58 H      1.949255395864   -2.530302867608   -0.370654217134
              59 H      7.382812470607   -4.506859221964   -2.843008302647
              60 H      7.537615391876   -6.979185586667   -3.001648128910
              61 H      6.864788727819   -8.404560912882   -1.070219298655
              62 H      6.035833473092   -7.334894508010    1.020356560877
              63 H      5.881446674496   -4.862279360937    1.173653126214
              64 H     11.504464358730    1.693506829144    0.824934732415
              65 H     13.972143268576    1.863057845169    0.621902939971
              66 H     15.124346689711    0.977068304456   -1.403363923784
              67 H     13.787572114866   -0.078590746617   -3.221139597934
              68 H     11.320474395430   -0.245954425296   -3.012705007896
              69 H     10.668848664081    3.336783017274   -1.314561203856
              70 H      8.653421828615    5.108729949579   -1.203255985636
              71 H      4.841816192789    5.276035700388   -2.592516355504
              72 H      4.623547854633    7.743649461059   -2.740665087134
              73 H      5.646654339085    9.197764358496   -0.992490761138
              74 H      6.893425424831    8.162295254671    0.900108042480
              75 H      7.112801660922    5.694699500527    1.041728512391
              76 H      1.689538925763    2.773960300780    0.186421868625
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     45 
    Coordinates:
               0 C     -1.358460111745   -0.109626588332    0.218459726055
               1 C     -0.793209918643    0.488003353057   -0.909676793349
               2 C      0.592061867540    0.584771312036   -1.029604914396
               3 C      1.432830991150    0.079890179504   -0.025843312033
               4 C      0.855181105101   -0.522090701592    1.102171920357
               5 C     -0.530341939692   -0.612229707198    1.224812623971
               6 C      2.912353507561    0.174686155759   -0.158274268862
               7 C      3.486373716620    1.461461135315   -0.166002173100
               8 C      2.744691446037    2.687507701266    0.005692292015
               9 C      3.635064457286    3.709630189144   -0.133670856297
              10 C      4.924878002911    3.110354967592   -0.382187711057
              11 C      6.111698243989    3.835707703610   -0.592857813436
              12 C      7.387298882155    3.271508802701   -0.756929986411
              13 N      7.689948850942    1.941844388596   -0.698772827677
              14 C      9.031148038948    1.823600849134   -0.934126114153
              15 C      9.765025562853    0.622231068743   -0.957837289398
              16 C      9.204799929310   -0.664434275288   -0.844588034053
              17 C      9.965393141394   -1.891770066725   -0.841689165702
              18 C      9.065672199555   -2.912952679831   -0.773406363010
              19 C      7.754269465073   -2.311417465059   -0.722979820584
              20 N      7.873913487486   -0.950343853095   -0.740294888269
              21 C      6.548339190190   -3.032847542434   -0.650389538452
              22 C      5.268078333770   -2.467237571903   -0.511391390813
              23 C      4.039096137776   -3.224152906758   -0.548867881330
              24 C      3.023045886116   -2.329263311447   -0.423445558570
              25 C      3.630491206000   -1.027054363721   -0.298842395253
              26 N      4.990640107688   -1.136908510727   -0.356084946183
              27 C      6.634976765641   -4.514603740674   -0.754469191936
              28 C      7.096054414793   -5.113915355986   -1.934492637535
              29 C      7.172806457785   -6.500921499493   -2.042563289415
              30 C      6.795211899824   -7.309262114477   -0.971298438213
              31 C      6.338225768571   -6.722669527100    0.208772882677
              32 C      6.256107946220   -5.335660874180    0.315644084095
              33 C     11.239901505850    0.720161663685   -1.130955820206
              34 C     12.030210844916    1.328191763436   -0.143998598097
              35 C     13.412596987190    1.415693279670   -0.297174689770
              36 C     14.024016702464    0.902321706122   -1.441741819783
              37 C     13.246113862079    0.298756183356   -2.431329438023
              38 C     11.864099063326    0.205683447184   -2.276051962035
              39 C      9.595782390557    3.129311615744   -1.178344607206
              40 C      8.579567754128    4.026572400501   -1.061389899944
              41 C      5.996574190286    5.316659302890   -0.687186383122
              42 C      5.280872129996    5.897880622688   -1.741706327284
              43 C      5.167962627233    7.282984773407   -1.843031017359
              44 C      5.765461164396    8.107581441204   -0.889785362230
              45 C      6.479590804594    7.539153445529    0.163736256664
              46 C      6.597216447590    6.153713822792    0.262990168435
              47 N      4.807629970579    1.748689980364   -0.365799338348
              48 H     -2.444604768514   -0.183531779524    0.313481088244
              49 H     -1.434897819306    0.879061370282   -1.705093024813
              50 H      1.033581417142    1.047165779219   -1.917136033137
              51 H      1.501877791297   -0.914050113095    1.893480631035
              52 H     -0.965558520068   -1.077325701055    2.114446635979
              53 H      3.432571702153    4.775210612621   -0.067163190465
              54 H     11.049610275667   -1.966208710269   -0.883846351188
              55 H      9.277025948435   -3.979010066482   -0.751150377762
              56 Zn     6.353219234148    0.402030337684   -0.473083518143
              57 H      3.954403149000   -4.298968402706   -0.689468386599
              58 H      1.955106721890   -2.534644683789   -0.428923434252
              59 H      7.386586912184   -4.483109370605   -2.777151352982
              60 H      7.526661566625   -6.952820787156   -2.972148486296
              61 H      6.856703476781   -8.396840575539   -1.055713265121
              62 H      6.045133563270   -7.349009168319    1.054049353821
              63 H      5.901468037006   -4.878596212873    1.242354135685
              64 H     11.553460561794    1.724629665026    0.756624039346
              65 H     14.015952546866    1.884723413084    0.485488384680
              66 H     15.107717973340    0.971908674128   -1.562336161979
              67 H     13.717390199425   -0.101546587708   -3.332696110449
              68 H     11.255756979639   -0.263769242847   -3.054014323492
              69 H     10.636881374396    3.337039120281   -1.413926071360
              70 H      8.636069590515    5.102927851163   -1.196300676400
              71 H      4.815589699781    5.253824905457   -2.491817734735
              72 H      4.611551548063    7.720004268864   -2.674648690351
              73 H      5.675003069262    9.193713733368   -0.967971022450
              74 H      6.947191239709    8.178765486874    0.916334362221
              75 H      7.154368723890    5.711926810405    1.091381879891
              76 H      1.678714083779    2.760088792956    0.209584660203
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     46 
    Coordinates:
               0 C     -1.350674898683   -0.113568845158    0.307034400233
               1 C     -0.817124739902    0.487816347184   -0.832566235153
               2 C      0.564160882071    0.587379850999   -0.990129935568
               3 C      1.432373605776    0.083458039873   -0.011850797600
               4 C      0.886411944673   -0.521779668569    1.128102754186
               5 C     -0.495036113251   -0.616489592392    1.287345660454
               6 C      2.907601063833    0.180582443929   -0.184281940846
               7 C      3.480601151850    1.465289965128   -0.215301335907
               8 C      2.742272966527    2.692359904468   -0.036244690698
               9 C      3.631985611851    3.713203405323   -0.182882460089
              10 C      4.919376162770    3.112884332316   -0.440317110545
              11 C      6.107439660252    3.838914157059   -0.640991818482
              12 C      7.386347922296    3.273759904190   -0.786660505359
              13 N      7.686393895216    1.941128556372   -0.732709720744
              14 C      9.033079784273    1.822999709084   -0.934341020436
              15 C      9.763326365516    0.621740888435   -0.966363116181
              16 C      9.197212418454   -0.663857393875   -0.880752153579
              17 C      9.957019266354   -1.891097095789   -0.872865182766
              18 C      9.057353378882   -2.911977689772   -0.815554670627
              19 C      7.745011849448   -2.312051449159   -0.777723902974
              20 N      7.862460443822   -0.950783714056   -0.804686881613
              21 C      6.542758578354   -3.037849749633   -0.699928192698
              22 C      5.263923480716   -2.471371707820   -0.556647891428
              23 C      4.032918483042   -3.226156254857   -0.558854669548
              24 C      3.018210411886   -2.326099171680   -0.415317720517
              25 C      3.625841837067   -1.019783665220   -0.325662967915
              26 N      4.983577748294   -1.140172490255   -0.427208107131
              27 C      6.632489159717   -4.520784522375   -0.785415291139
              28 C      7.092331575327   -5.133682262841   -1.958531592887
              29 C      7.173285809620   -6.521801151824   -2.048534888240
              30 C      6.800805895249   -7.317860524068   -0.965836358076
              31 C      6.344927252539   -6.717725112293    0.207448271300
              32 C      6.259022741692   -5.329596669052    0.296394057433
              33 C     11.241384663621    0.717869009756   -1.111060363538
              34 C     12.014670513363    1.312606027176   -0.103939246564
              35 C     13.399535309198    1.401041088430   -0.232625362830
              36 C     14.030566034237    0.901474089383   -1.372316293214
              37 C     13.269733452598    0.311179304593   -2.381859501366
              38 C     11.885169335536    0.217876586384   -2.251538547407
              39 C      9.607532759938    3.130840636154   -1.142164604219
              40 C      8.587269026366    4.030261375714   -1.050575401893
              41 C      5.994634577091    5.320853351030   -0.721087324387
              42 C      5.293587121996    5.914508739759   -1.778879146887
              43 C      5.181802614846    7.300560745566   -1.865999125134
              44 C      5.765685475950    8.113795372335   -0.894965774103
              45 C      6.464975227259    7.532930105576    0.162199675878
              46 C      6.581529118057    6.146555031870    0.247242488512
              47 N      4.799174315115    1.751689541169   -0.437196062805
              48 H     -2.433677825974   -0.190552395332    0.430991525271
              49 H     -1.480468103643    0.879329602542   -1.607765583483
              50 H      0.980505563078    1.052475996155   -1.886775881792
              51 H      1.554579341266   -0.914397569926    1.898573440979
              52 H     -0.905072415466   -1.085427560221    2.184940939609
              53 H      3.432302857545    4.779005558871   -0.106919420787
              54 H     11.041789237409   -1.965321033222   -0.895794631353
              55 H      9.269473191234   -3.977681273503   -0.784907877795
              56 Zn     6.337025535662    0.402015661836   -0.573947206782
              57 H      3.944049982386   -4.303317706116   -0.680014602847
              58 H      1.950595753255   -2.532535363773   -0.388670106386
              59 H      7.379217154688   -4.512584343980   -2.810084118756
              60 H      7.526535891563   -6.984322784395   -2.972802480583
              61 H      6.865485119902   -8.406292600603   -1.036199548165
              62 H      6.055816620105   -7.334245733642    1.061663005455
              63 H      5.905810688825   -4.861943161270    1.218043742577
              64 H     11.522538252025    1.698983905620    0.792283029928
              65 H     13.989148899554    1.860434391065    0.564873961808
              66 H     15.116209087680    0.972076017059   -1.473830778958
              67 H     13.756284854862   -0.077775630529   -3.279973713280
              68 H     11.290308775226   -0.240072386436   -3.045801455852
              69 H     10.655310963761    3.339061698688   -1.347539752762
              70 H      8.648027708129    5.108812653288   -1.174724360447
              71 H      4.838758155658    5.279383101193   -2.542782948554
              72 H      4.636757303335    7.747345343990   -2.700329862093
              73 H      5.675894133473    9.200598809426   -0.961945453137
              74 H      6.921551401450    8.163412693514    0.928915006320
              75 H      7.126385629658    5.694983782888    1.079029483374
              76 H      1.679718866209    2.766260566698    0.183930304089
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     47 
    Coordinates:
               0 C     -1.350200085487   -0.116358476865    0.312456168696
               1 C     -0.822419181935    0.485068763704   -0.830479301480
               2 C      0.558532397412    0.585054527132   -0.995415734139
               3 C      1.432629339406    0.081800673787   -0.020994217300
               4 C      0.892324477756   -0.522958180865    1.122626642426
               5 C     -0.488818819860   -0.618486361449    1.288984050443
               6 C      2.907487545372    0.179853096576   -0.201368574662
               7 C      3.478316116096    1.464969689659   -0.242131911565
               8 C      2.739813443087    2.691612504744   -0.059248794389
               9 C      3.630346251041    3.713541129338   -0.199199649564
              10 C      4.917831236496    3.114683902920   -0.459402753043
              11 C      6.106223597558    3.842593306844   -0.651248356011
              12 C      7.385352404022    3.276375759812   -0.794880955498
              13 N      7.684420608342    1.941922779081   -0.743613704910
              14 C      9.033761139500    1.825371974691   -0.935104244656
              15 C      9.762259039599    0.622940160791   -0.975038509061
              16 C      9.195191715819   -0.662723022252   -0.901090814525
              17 C      9.955527704745   -1.889628754051   -0.889072999729
              18 C      9.056010167932   -2.911459652092   -0.828157754682
              19 C      7.743002878531   -2.312888219761   -0.795102562842
              20 N      7.859440470576   -0.950790835898   -0.830218890433
              21 C      6.541881418666   -3.040757426776   -0.711522961717
              22 C      5.263552294973   -2.473240267430   -0.568078563564
              23 C      4.033602784503   -3.229696336612   -0.554602839618
              24 C      3.019488615398   -2.329694832824   -0.405070304665
              25 C      3.626503093707   -1.021373727902   -0.334349029932
              26 N      4.984784380009   -1.140581943613   -0.444395505382
              27 C      6.632229057774   -4.525114036484   -0.783987777566
              28 C      7.095399077126   -5.147900407783   -1.951414935014
              29 C      7.175204261019   -6.537344663097   -2.030247734771
              30 C      6.798168712527   -7.325060181102   -0.941674439782
              31 C      6.339520534236   -6.715131097447    0.226314356278
              32 C      6.255035651327   -5.325532435387    0.304188907508
              33 C     11.241650756839    0.718298734770   -1.114972702450
              34 C     12.014169192958    1.308718667791   -0.104450407104
              35 C     13.399971626286    1.397816899960   -0.231479753845
              36 C     14.032967285380    0.902655642018   -1.372555490171
              37 C     13.272939308647    0.316221286295   -2.385295119894
              38 C     11.887442326164    0.222829056290   -2.257027503477
              39 C      9.611127662417    3.134633456229   -1.126305388243
              40 C      8.588047118652    4.034150974433   -1.046619755023
              41 C      5.994455528010    5.325848822570   -0.719215067166
              42 C      5.291372073751    5.928515332181   -1.771628920274
              43 C      5.181110400913    7.315584323420   -1.848693755093
              44 C      5.768600447036    8.121046900556   -0.872508313604
              45 C      6.469026945892    7.531225362440    0.180109803402
              46 C      6.583746987236    6.143717379607    0.255278849246
              47 N      4.797024235489    1.752779862844   -0.466484433102
              48 H     -2.432989180852   -0.193937297321    0.441977904232
              49 H     -1.490267508811    0.876162288069   -1.602790362967
              50 H      0.970058022682    1.049918794518   -1.894939403837
              51 H      1.564888506702   -0.914626308041    1.890425720724
              52 H     -0.894227589600   -1.087373109981    2.189192961743
              53 H      3.431657313897    4.779647529099   -0.114703626449
              54 H     11.040641958066   -1.963176570153   -0.907995871754
              55 H      9.268701078168   -3.977418819624   -0.789984352171
              56 Zn     6.332385596852    0.402426847488   -0.614668454175
              57 H      3.946037417025   -4.308970563141   -0.665199959560
              58 H      1.951976505824   -2.537145710011   -0.367648563306
              59 H      7.385571975101   -4.533237089224   -2.807594453158
              60 H      7.530880488063   -7.007444659063   -2.950458997883
              61 H      6.861471862391   -8.414582644866   -1.003360212923
              62 H      6.047000812629   -7.325111743100    1.085109867875
              63 H      5.899759636439   -4.850240240032    1.221874232098
              64 H     11.520699437905    1.692315472926    0.792535584826
              65 H     13.988738234937    1.854608953486    0.568192366016
              66 H     15.119333933102    0.973832927374   -1.472762932309
              67 H     13.760810058623   -0.069150646046   -3.284723330104
              68 H     11.293383530459   -0.231542707567   -3.054275876335
              69 H     10.661268967406    3.343542784218   -1.320379471723
              70 H      8.648409856781    5.114581943835   -1.164755066092
              71 H      4.833785569803    5.299267036705   -2.539571561302
              72 H      4.634607141871    7.769237347101   -2.679231754450
              73 H      5.680376112452    9.208698070677   -0.931728531566
              74 H      6.928087784149    8.155593452439    0.951020308288
              75 H      7.129307802299    5.685147007539    1.083723584710
              76 H      1.677388216249    2.764647560353    0.162945953996
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     48 
    Coordinates:
               0 C     -1.331775018743   -0.121119128747    0.358625146446
               1 C     -0.820127290577    0.490022606810   -0.784734046945
               2 C      0.555758081453    0.590387364387   -0.969211095898
               3 C      1.441793780170    0.078446511714   -0.013743618209
               4 C      0.917265477851   -0.535192229889    1.130925380830
               5 C     -0.458790602535   -0.632161249964    1.316167944657
               6 C      2.911808084754    0.178660913928   -0.212643150343
               7 C      3.478515421003    1.464416928857   -0.266846830300
               8 C      2.740798466814    2.690094898331   -0.076366424102
               9 C      3.630349100134    3.713541173715   -0.216052339644
              10 C      4.916140769106    3.115906480247   -0.483641079291
              11 C      6.103484197303    3.844997084575   -0.674401265236
              12 C      7.380786240206    3.276095611186   -0.823527003897
              13 N      7.677967329691    1.940706613499   -0.772876961471
              14 C      9.027128399817    1.824566787709   -0.946700596700
              15 C      9.754606190429    0.622264893418   -0.983611659400
              16 C      9.188575421517   -0.663447216428   -0.922775248586
              17 C      9.949790056506   -1.889520332533   -0.902097687661
              18 C      9.051185499530   -2.912725936783   -0.842195946319
              19 C      7.738362092760   -2.314903498541   -0.816865488575
              20 N      7.853514588276   -0.952308145514   -0.857252731402
              21 C      6.538476180752   -3.043931601510   -0.732524643391
              22 C      5.260130828242   -2.474292728590   -0.593352770113
              23 C      4.030169278980   -3.229301415738   -0.567085304021
              24 C      3.020372388746   -2.330149867786   -0.406384211130
              25 C      3.629388310714   -1.022712857748   -0.345562518466
              26 N      4.984042572045   -1.139835832531   -0.470313747837
              27 C      6.629415547319   -4.529158203664   -0.798815088714
              28 C      7.103841501340   -5.157806427765   -1.959248685767
              29 C      7.181777071984   -6.547783480100   -2.032843898073
              30 C      6.791882856102   -7.330325835156   -0.945751802681
              31 C      6.323505572540   -6.714671525823    0.215626477778
              32 C      6.241192967979   -5.324558695158    0.288455671429
              33 C     11.233675433701    0.720432266439   -1.103040906836
              34 C     11.990676168373    1.319788285609   -0.088396120647
              35 C     13.375575720435    1.412338750690   -0.197076507589
              36 C     14.024185073840    0.910697135742   -1.323033521010
              37 C     13.279867431669    0.314959176516   -2.339721870085
              38 C     11.895170462812    0.218918599187   -2.230367855919
              39 C      9.607793081663    3.132914622186   -1.131443234494
              40 C      8.586237203945    4.032055129575   -1.063405481681
              41 C      5.993719808839    5.329512558014   -0.734599364285
              42 C      5.279458574599    5.940210926099   -1.775497816781
              43 C      5.174934592588    7.328397901212   -1.847057065960
              44 C      5.779402351442    8.127167445886   -0.876547739922
              45 C      6.489624324645    7.529497304607    0.165108386024
              46 C      6.598469271065    6.140982859185    0.234909972239
              47 N      4.795433973136    1.753464105590   -0.496040009537
              48 H     -2.410560938744   -0.199048876177    0.503327349992
              49 H     -1.497111459099    0.888694072641   -1.541816125379
              50 H      0.953942832029    1.062715694499   -1.869152038901
              51 H      1.598712390255   -0.932660951068    1.884667294143
              52 H     -0.851352612739   -1.108303735422    2.216778132631
              53 H      3.433365510017    4.779629288363   -0.123804704819
              54 H     11.034287462115   -1.961993808293   -0.914378409214
              55 H      9.263723451291   -3.978793175656   -0.796737509120
              56 Zn     6.326805857904    0.401908991396   -0.657116669198
              57 H      3.943809643037   -4.308967524135   -0.670338277415
              58 H      1.954456329796   -2.536248333167   -0.357234312054
              59 H      7.403533981865   -4.546929470960   -2.814240918787
              60 H      7.545830811519   -7.022052641061   -2.947915970747
              61 H      6.853060327436   -8.420277025087   -1.003201124827
              62 H      6.021658527406   -7.320632581423    1.073411547072
              63 H      5.878998036194   -4.845029237194    1.201640515264
              64 H     11.485228914038    1.708499357783    0.797066164123
              65 H     13.951793003374    1.876561432844    0.605599048988
              66 H     15.109829471533    0.984069571104   -1.408487478830
              67 H     13.780012064042   -0.075690384518   -3.227355398331
              68 H     11.313839466404   -0.242289215949   -3.031039400530
              69 H     10.658952333528    3.340256173971   -1.313280743054
              70 H      8.647070676246    5.112742887381   -1.174794649153
              71 H      4.809890467710    5.316133671159   -2.539711698312
              72 H      4.620304392220    7.787954495796   -2.669017047534
              73 H      5.696604894466    9.215826076875   -0.931674675190
              74 H      6.961522852001    8.148685298203    0.931764382435
              75 H      7.151716886576    5.676650224899    1.055067331751
              76 H      1.680317356176    2.761831016702    0.151643795013
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     49 
    Coordinates:
               0 C     -1.346371889767   -0.115707527821    0.308747750600
               1 C     -0.821468771676    0.491246702163   -0.832465544316
               2 C      0.558242896341    0.589975238630   -1.001864253772
               3 C      1.434838488601    0.080166918952   -0.033495714987
               4 C      0.897005915332   -0.529224881153    1.108911807662
               5 C     -0.482867576329   -0.624178752171    1.279369846354
               6 C      2.908554288657    0.178581450344   -0.217131328852
               7 C      3.477211274990    1.463873417645   -0.263509360363
               8 C      2.738337061356    2.689039472671   -0.073416555126
               9 C      3.629216344337    3.712332111476   -0.204788227569
              10 C      4.916197225246    3.115114445180   -0.469401894209
              11 C      6.103677533202    3.845462534447   -0.655612719556
              12 C      7.381419766841    3.276956201161   -0.804162897644
              13 N      7.678967242899    1.941440590957   -0.756155036932
              14 C      9.028665876326    1.824569645930   -0.942320292623
              15 C      9.756938703157    0.622144870755   -0.986148641749
              16 C      9.190804006146   -0.663258542086   -0.917523723308
              17 C      9.953079241266   -1.888872627237   -0.898845640296
              18 C      9.055088283055   -2.911905273419   -0.829851152666
              19 C      7.741730630591   -2.314580461187   -0.801218930479
              20 N      7.855560122812   -0.951981138479   -0.845438769896
              21 C      6.542800708925   -3.044739034026   -0.713275020420
              22 C      5.264062557220   -2.475556855088   -0.576855425955
              23 C      4.034255557641   -3.230982677317   -0.557462008240
              24 C      3.020970660674   -2.330941826656   -0.410168088589
              25 C      3.628358274562   -1.023003039131   -0.344851566438
              26 N      4.986253671720   -1.140949024135   -0.458096953207
              27 C      6.634800526891   -4.529623093350   -0.775986563565
              28 C      7.111200415590   -5.160541892917   -1.934272799453
              29 C      7.191144393731   -6.550274388489   -2.003633677971
              30 C      6.800767162047   -7.330321254127   -0.914508038238
              31 C      6.329982473097   -6.712344096729    0.244535414320
              32 C      6.246023091378   -5.322493452468    0.313228179783
              33 C     11.235846560720    0.719053806076   -1.123607875141
              34 C     12.006913168652    1.312450749361   -0.114233771144
              35 C     13.391834144818    1.403175314993   -0.240502339923
              36 C     14.026193056272    0.906397781389   -1.379570469975
              37 C     13.267803148189    0.316576222279   -2.391059449411
              38 C     11.883200545095    0.221698945033   -2.263674276601
              39 C      9.607939526857    3.133540933628   -1.127258544428
              40 C      8.586432932915    4.033541557667   -1.045762632121
              41 C      5.993626514963    5.329666765390   -0.712448722769
              42 C      5.281357138614    5.942532017534   -1.753652802509
              43 C      5.175655617923    7.330513812636   -1.821285632839
              44 C      5.777191063377    8.127014545649   -0.846604370405
              45 C      6.485692805959    7.527175407799    0.195137499318
              46 C      6.595714134486    6.138860221331    0.261006631773
              47 N      4.795818269824    1.752604925142   -0.485750367326
              48 H     -2.428252371915   -0.192399984639    0.441728808108
              49 H     -1.490847009769    0.887774678076   -1.599894778638
              50 H      0.966914986625    1.058943388544   -1.900245661229
              51 H      1.570842511763   -0.924700681946    1.872920352247
              52 H     -0.885776309782   -1.096924184820    2.178447256754
              53 H      3.432146793930    4.778170439180   -0.110407507615
              54 H     11.038031891000   -1.960843078164   -0.917871627404
              55 H      9.268186285278   -3.977717088456   -0.782754079184
              56 Zn     6.328475669941    0.401607491841   -0.640540146757
              57 H      3.949591166962   -4.310746551896   -0.660422796012
              58 H      1.953870864432   -2.537109865795   -0.371832582113
              59 H      7.411672381719   -4.551553198688   -2.790696464763
              60 H      7.557268218167   -7.026319733419   -2.916736702150
              61 H      6.863441497091   -8.420066497128   -0.968700530106
              62 H      6.027661741607   -7.316315515953    1.103911073684
              63 H      5.882118797898   -4.841133655331    1.224521270005
              64 H     11.512773157766    1.697153485710    0.781548540996
              65 H     13.979246302146    1.862344538786    0.558386805040
              66 H     15.111871354526    0.978821370849   -1.479067949949
              67 H     13.756607288337   -0.070125459631   -3.288972746168
              68 H     11.290655886302   -0.234751584455   -3.060297604462
              69 H     10.658475336566    3.340961697295   -1.317917749556
              70 H      8.646426027559    5.114410055210   -1.155217057056
              71 H      4.813879517265    5.320166067111   -2.520904066326
              72 H      4.622197642710    7.791763617290   -2.643195393946
              73 H      5.693329558280    9.215461509441   -0.898559538360
              74 H      6.955095634346    8.144581827630    0.965170357187
              75 H      7.147162671787    5.672808554163    1.081555349139
              76 H      1.676065485494    2.760291609420    0.148814170341
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     50 
    Coordinates:
               0 C     -1.350066761108   -0.114044713684    0.286963311348
               1 C     -0.820344358929    0.494760818988   -0.851104534801
               2 C      0.560257258203    0.592659685671   -1.015040797426
               3 C      1.432933321706    0.080201942665   -0.044331674959
               4 C      0.890247380729   -0.531003917654    1.094911863489
               5 C     -0.490513104951   -0.625123537030    1.259977746349
               6 C      2.907445820042    0.178099210515   -0.222108772167
               7 C      3.476932408964    1.463490945946   -0.264101572891
               8 C      2.737885179841    2.688197003693   -0.072109449342
               9 C      3.629180536087    3.711498783928   -0.199461632360
              10 C      4.916374173632    3.114696878365   -0.464214103237
              11 C      6.103894126429    3.845571162116   -0.649075223011
              12 C      7.381288155587    3.277120265860   -0.800989709337
              13 N      7.678604654888    1.941636777253   -0.757063135229
              14 C      9.027801354996    1.824971970183   -0.948435561489
              15 C      9.756631092825    0.622787315978   -0.993580069193
              16 C      9.190958753079   -0.662804100273   -0.919964549384
              17 C      9.954067550270   -1.887811669545   -0.899414880929
              18 C      9.056800816680   -2.911014229662   -0.825847113464
              19 C      7.743067574545   -2.314261991856   -0.796734997725
              20 N      7.856045313783   -0.951834747397   -0.843922322269
              21 C      6.544418040821   -3.044781300911   -0.706791657995
              22 C      5.265166014712   -2.475611294956   -0.572535564946
              23 C      4.035530127735   -3.231202295438   -0.555135246521
              24 C      3.021229138212   -2.331400974972   -0.413870949769
              25 C      3.627875527521   -1.023423528303   -0.348240905841
              26 N      4.986391869324   -1.140840003699   -0.456111587523
              27 C      6.636977790756   -4.529554755497   -0.765136861700
              28 C      7.113745629822   -5.164081109514   -1.921509028788
              29 C      7.194781234927   -6.554009582935   -1.986485253248
              30 C      6.805004192005   -7.330749667933   -0.894757604464
              31 C      6.333190610868   -6.709257053876    0.262173669798
              32 C      6.247957223856   -5.319182926124    0.326409637719
              33 C     11.235155857135    0.719688182094   -1.135747020204
              34 C     12.009636746437    1.313647833272   -0.129113429466
              35 C     13.394410786808    1.403051472209   -0.259224254033
              36 C     14.025247443415    0.904059843588   -1.399255387413
              37 C     13.263503722219    0.313316702921   -2.407876938290
              38 C     11.879026574270    0.219833184925   -2.276667744311
              39 C      9.606426330225    3.134210107922   -1.133300410526
              40 C      8.585369466582    4.033746660402   -1.046986030766
              41 C      5.994204015489    5.329727261858   -0.701588462984
              42 C      5.281090160524    5.946060778050   -1.740304587782
              43 C      5.175034622105    7.334318816325   -1.803142693403
              44 C      5.777161217452    8.127727052643   -0.826020966984
              45 C      6.486678364423    7.524480210448    0.213148089145
              46 C      6.597031878962    6.135855718133    0.274232455737
              47 N      4.795961096135    1.752371066194   -0.483726800978
              48 H     -2.432647727678   -0.190102296115    0.415703727715
              49 H     -1.486483927427    0.893455683421   -1.620338183470
              50 H      0.972633959510    1.063252415649   -1.910941325965
              51 H      1.560842027973   -0.928495876646    1.860884933345
              52 H     -0.897105724129   -1.099287038644    2.156728877437
              53 H      3.432477033859    4.776947712586   -0.102730353281
              54 H     11.039079694614   -1.959147927994   -0.920818697736
              55 H      9.270317307216   -3.976373322444   -0.776147213367
              56 Zn     6.329181706444    0.401504729853   -0.636265407560
              57 H      3.952289339194   -4.311017061774   -0.656713872383
              58 H      1.953849854839   -2.537607209235   -0.378936084339
              59 H      7.413533910895   -4.557774808761   -2.780080527616
              60 H      7.561370321306   -7.032779889361   -2.898167711031
              61 H      6.868658703681   -8.420714240418   -0.945527797603
              62 H      6.031038495819   -7.310590746161    1.123498666052
              63 H      5.883326986154   -4.835126623375    1.236065145374
              64 H     11.518421584602    1.699643366389    0.767639343852
              65 H     13.984452533218    1.862687907830    0.537655551615
              66 H     15.110888582475    0.975271654036   -1.501683906596
              67 H     13.749522294783   -0.075469923136   -3.306273627064
              68 H     11.283894868548   -0.237874064873   -3.070817403386
              69 H     10.656413726857    3.341691282409   -1.327435907096
              70 H      8.644506939963    5.114479569135   -1.155734913752
              71 H      4.813179858322    5.326163596751   -2.509441763293
              72 H      4.620741130136    7.798260061827   -2.623052119700
              73 H      5.692937045566    9.216406268808   -0.874207906470
              74 H      6.956556273756    8.139420241283    0.985060257483
              75 H      7.149075462613    5.667160834554    1.092886224962
              76 H      1.675148570406    2.759001471973    0.148238757938
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     51 
    Coordinates:
               0 C     -1.356588996118   -0.113164727208    0.239975306370
               1 C     -0.818570969730    0.500588240242   -0.891617582124
               2 C      0.563472350970    0.597773371948   -1.045738598506
               3 C      1.429522138582    0.079531952489   -0.071780294918
               4 C      0.878354773856   -0.536416706378    1.061022061561
               5 C     -0.503822865167   -0.629755927729    1.216465147394
               6 C      2.905216280315    0.176829257013   -0.239255493481
               7 C      3.475663932807    1.462320570551   -0.273469003988
               8 C      2.736266296057    2.685695515440   -0.074821104641
               9 C      3.628145305963    3.709146534092   -0.192576488504
              10 C      4.915566872962    3.113718605755   -0.459673868707
              11 C      6.103111348113    3.846131220154   -0.640124714259
              12 C      7.379517731810    3.277381383922   -0.799037179861
              13 N      7.675418568223    1.942369676304   -0.763300993580
              14 C      9.023935216299    1.825854522544   -0.963048058755
              15 C      9.754078702257    0.624311247621   -1.011348445774
              16 C      9.189751113584   -0.661567642098   -0.928833971039
              17 C      9.955116895543   -1.884967997017   -0.902567283214
              18 C      9.059890081713   -2.908694580827   -0.818399236909
              19 C      7.745111472184   -2.313683433359   -0.790432708322
              20 N      7.855629212980   -0.951679513273   -0.846745111964
              21 C      6.547348686937   -3.045302169085   -0.695712150528
              22 C      5.267240471877   -2.475777740169   -0.568560902784
              23 C      4.037939704991   -3.231476443167   -0.556725348285
              24 C      3.022103488686   -2.332530967782   -0.427066430398
              25 C      3.627474153267   -1.024476939484   -0.361397620112
              26 N      4.987262487094   -1.141035160609   -0.459262722406
              27 C      6.641015902839   -4.529682311606   -0.739939503791
              28 C      7.124815068837   -5.176270182111   -1.886553369186
              29 C      7.208861335639   -6.566487304909   -1.935752955255
              30 C      6.814501662107   -7.331706376926   -0.837729423548
              31 C      6.334279320773   -6.698369432925    0.308976368340
              32 C      6.246109233947   -5.308037360079    0.357463251419
              33 C     11.231599111407    0.721352328185   -1.163621387651
              34 C     12.013508153395    1.317393956127   -0.163810993787
              35 C     13.397694214221    1.405092605102   -0.303289848203
              36 C     14.020641002783    0.901824003215   -1.445724159672
              37 C     13.251563736861    0.308416282028   -2.447368842464
              38 C     11.867657280655    0.216820976849   -2.306841971833
              39 C      9.601861174518    3.135436010379   -1.147573818548
              40 C      8.582747885919    4.034167757244   -1.048990926936
              41 C      5.995580069181    5.330075577016   -0.677610181191
              42 C      5.278061292390    5.959549591880   -1.705231697874
              43 C      5.173901718856    7.348444539219   -1.751322442317
              44 C      5.782833223798    8.129485622373   -0.768361495059
              45 C      6.497254885004    7.513262609855    0.259399388650
              46 C      6.605496036131    6.124015715964    0.303857059059
              47 N      4.795218954475    1.751812355319   -0.488491122948
              48 H     -2.440278981383   -0.188758501406    0.361069464260
              49 H     -1.479085520264    0.903736898329   -1.663667440601
              50 H      0.981996438399    1.072203020183   -1.936891807159
              51 H      1.543222787507   -0.938082328101    1.830107779222
              52 H     -0.916598222631   -1.107695833275    2.108500157170
              53 H      3.432661228257    4.773741546999   -0.088087000713
              54 H     11.040248050969   -1.954511774922   -0.927913515280
              55 H      9.274491127808   -3.973109075192   -0.760826379707
              56 Zn     6.328773503207    0.400954180688   -0.638551137843
              57 H      3.958309245018   -4.311544445123   -0.655520608737
              58 H      1.954300149661   -2.538476572410   -0.399232803116
              59 H      7.427889300358   -4.579233085150   -2.750235774062
              60 H      7.581579701156   -7.054459510245   -2.839847275413
              61 H      6.880850721353   -8.421949170180   -0.876198678055
              62 H      6.027900627214   -7.290410217061    1.175084578276
              63 H      5.875268483738   -4.814852535352    1.259372612122
              64 H     11.528875507373    1.706266884225    0.735180794963
              65 H     13.993375130149    1.866574227008    0.488437851106
              66 H     15.105885535319    0.971618997085   -1.555446194876
              67 H     13.731279244466   -0.084215865045   -3.347365501331
              68 H     11.266863712634   -0.243592302368   -3.095313981285
              69 H     10.650830665714    3.342513589945   -1.348107407539
              70 H      8.640183070911    5.114960352270   -1.153577031367
              71 H      4.805123021667    5.349383584596   -2.478951700967
              72 H      4.615718945831    7.822732613431   -2.562383577654
              73 H      5.700040786497    9.218658759172   -0.803527067211
              74 H      6.972704494792    8.118350058477    1.035615856828
              75 H      7.161181102838    5.645124672908    1.113768008324
              76 H      1.672852185206    2.755132736879    0.142892701674
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     52 
    Coordinates:
               0 C     -1.363277540742   -0.112037575985    0.179935129090
               1 C     -0.816011545199    0.506139947283   -0.944621917817
               2 C      0.566883727705    0.602433987516   -1.087623730079
               3 C      1.424806479803    0.078602220415   -0.109785943717
               4 C      0.864211570489   -0.541286220950    1.016178918377
               5 C     -0.518801675070   -0.633680328357    1.160667760965
               6 C      2.901180615589    0.175224361159   -0.266036562851
               7 C      3.472854833187    1.460796786255   -0.290559543933
               8 C      2.733741811260    2.682770899384   -0.082536272638
               9 C      3.626671929213    3.706909424684   -0.187238361202
              10 C      4.914161615956    3.113033211219   -0.457091455712
              11 C      6.102290034104    3.846535499153   -0.629877560795
              12 C      7.377467839409    3.277553129047   -0.799215457939
              13 N      7.673398149363    1.941457713882   -0.777832402823
              14 C      9.020443021282    1.826527690747   -0.984623609893
              15 C      9.750573486106    0.625823393111   -1.037237290981
              16 C      9.187583357150   -0.660367949155   -0.944483870531
              17 C      9.955058725064   -1.882147804970   -0.909250036124
              18 C      9.062029509690   -2.906848503092   -0.812039836576
              19 C      7.746389590499   -2.313643802026   -0.786063389284
              20 N      7.854248470607   -0.951982494239   -0.855570931455
              21 C      6.549704641370   -3.046012166646   -0.684104436879
              22 C      5.268158549356   -2.476218493643   -0.568242082270
              23 C      4.039846942477   -3.233614931303   -0.557980638494
              24 C      3.021103275468   -2.334806298918   -0.445998881271
              25 C      3.624226394380   -1.025578750179   -0.383372752012
              26 N      4.984199261817   -1.140133380827   -0.472458400371
              27 C      6.645670537949   -4.530662375627   -0.706386032362
              28 C      7.133225411741   -5.195321020120   -1.841630505984
              29 C      7.222239141773   -6.586118577488   -1.867502893667
              30 C      6.829330719118   -7.334108213014   -0.756880763550
              31 C      6.344894519437   -6.682857879976    0.378604685103
              32 C      6.251414615473   -5.292034101315    0.403572480381
              33 C     11.226324421824    0.722551102111   -1.201171242413
              34 C     12.016870864221    1.319043666685   -0.208499163463
              35 C     13.399411715812    1.405134928165   -0.359545912971
              36 C     14.012159298857    0.900060658085   -1.506778549368
              37 C     13.234472472511    0.306209898339   -2.501440307118
              38 C     11.852278154895    0.215861231488   -2.349044176235
              39 C      9.597607563118    3.137390351237   -1.164176984172
              40 C      8.579860410242    4.036040341535   -1.049029468527
              41 C      5.997998987687    5.331091828357   -0.644960381398
              42 C      5.281226471719    5.979907464324   -1.661580095667
              43 C      5.180487332248    7.370011156556   -1.684328410474
              44 C      5.791903680331    8.132910326633   -0.688339818519
              45 C      6.505586253961    7.497478924670    0.328716671523
              46 C      6.610753413504    6.107095121468    0.349531340085
              47 N      4.793138615929    1.751514496110   -0.499686658794
              48 H     -2.447587931824   -0.186930926183    0.292364024350
              49 H     -1.469746314563    0.913585898167   -1.719927484053
              50 H      0.992281030943    1.080462783806   -1.973506110619
              51 H      1.522193789790   -0.946564533021    1.789025668196
              52 H     -0.938562618047   -1.114778826360    2.047670434869
              53 H      3.432482899992    4.770906893375   -0.072348734179
              54 H     11.040064968161   -1.949769067630   -0.937686307025
              55 H      9.278108660694   -3.970604201553   -0.744206169138
              56 Zn     6.327096244203    0.400145950354   -0.647830819916
              57 H      3.964817969079   -4.314712906648   -0.647608209657
              58 H      1.953387030353   -2.541414741868   -0.425126296219
              59 H      7.435174760413   -4.612121654466   -2.715294254970
              60 H      7.597971384802   -7.088124471005   -2.763166613646
              61 H      6.900402048518   -8.424664737165   -0.776959561808
              62 H      6.039458992296   -7.260961095922    1.254601661544
              63 H      5.877886184649   -4.784864149254    1.297174469991
              64 H     11.540540625978    1.709020300498    0.694560319179
              65 H     14.001801256899    1.866751686742    0.427029036797
              66 H     15.096052042527    0.968733296514   -1.625654238201
              67 H     13.706084986344   -0.087966538661   -3.405178457374
              68 H     11.244790426986   -0.245156419970   -3.131990075453
              69 H     10.645401302017    3.344977758055   -1.369781116921
              70 H      8.635730159546    5.117826679533   -1.143522885537
              71 H      4.806749736796    5.384020805571   -2.445614665689
              72 H      4.623020189960    7.859653546011   -2.487193786039
              73 H      5.711443225187    9.222961510316   -0.705150702831
              74 H      6.983060629580    8.088108112836    1.114982124296
              75 H      7.165804969737    5.612990338419    1.151142426191
              76 H      1.669891439860    2.750619836174    0.132650119168
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     53 
    Coordinates:
               0 C     -1.362079190376   -0.114764005227    0.182603546230
               1 C     -0.817419618178    0.503974390234   -0.942841143437
               2 C      0.565198060370    0.600949155767   -1.088889989061
               3 C      1.425417204342    0.077198957058   -0.113223851447
               4 C      0.867452720310   -0.543010147806    1.013771482250
               5 C     -0.515265533974   -0.636248977351    1.161166229545
               6 C      2.901459372006    0.174619803920   -0.272787756154
               7 C      3.471997790819    1.460179259962   -0.299497986129
               8 C      2.732450630781    2.681877938160   -0.090903070823
               9 C      3.624975348712    3.706079949485   -0.194694496964
              10 C      4.912511044295    3.112956570772   -0.466298514722
              11 C      6.100701033313    3.846325560394   -0.637693011958
              12 C      7.375698108647    3.277563168830   -0.807443700842
              13 N      7.671307596834    1.942698845749   -0.784170898462
              14 C      9.018698893281    1.827689795637   -0.990039957371
              15 C      9.749165013365    0.627058082828   -1.042082572374
              16 C      9.186794567948   -0.659085877856   -0.950595297877
              17 C      9.954843596260   -1.880480096794   -0.913981031981
              18 C      9.062440868230   -2.905357737826   -0.816040905983
              19 C      7.746294365054   -2.313147085235   -0.792883252897
              20 N      7.853580299247   -0.951492032504   -0.863711776981
              21 C      6.549587722245   -3.045379083095   -0.690801469667
              22 C      5.268390174747   -2.475599283413   -0.576169859916
              23 C      4.040091841027   -3.233378503482   -0.566394823873
              24 C      3.021947375045   -2.335397555415   -0.453372982204
              25 C      3.625127140417   -1.026024578545   -0.390019847601
              26 N      4.985263263211   -1.140869253797   -0.479587321329
              27 C      6.645176711925   -4.529819330699   -0.706488017432
              28 C      7.132974281367   -5.201295054850   -1.836881432154
              29 C      7.221765003849   -6.591970537618   -1.853560914283
              30 C      6.828262954323   -7.332866398387   -0.738774536509
              31 C      6.343050655464   -6.674768129021    0.391680221713
              32 C      6.249899757044   -5.284237096194    0.407492973244
              33 C     11.225397085888    0.723573239414   -1.203714607394
              34 C     12.014701018557    1.322810361635   -0.212103965421
              35 C     13.397724307582    1.408910783248   -0.361766210431
              36 C     14.012078201394    0.900766589528   -1.506273591153
              37 C     13.235564773701    0.304111714905   -2.499805567382
              38 C     11.852891404347    0.214083342983   -2.349037016101
              39 C      9.596064023202    3.138507670412   -1.169254726982
              40 C      8.577961769482    4.036257244945   -1.057885935767
              41 C      5.997872863335    5.330734115747   -0.645190740866
              42 C      5.282694135217    5.987335885760   -1.657339469408
              43 C      5.184499964885    7.377407501912   -1.670256089078
              44 C      5.796501208535    8.132019550483   -0.668776625096
              45 C      6.508467183116    7.488685369432    0.344033036156
              46 C      6.611195321429    6.098520861693    0.354924005120
              47 N      4.791836084143    1.751538751668   -0.510236035381
              48 H     -2.446187577039   -0.190203469308    0.297368674096
              49 H     -1.472998893973    0.911408460096   -1.716482379180
              50 H      0.988422679359    1.079547912772   -1.975424208933
              51 H      1.527310150375   -0.948175433393    1.784980872011
              52 H     -0.932883794876   -1.117741854319    2.048883384644
              53 H      3.430672222747    4.769765094387   -0.078154628008
              54 H     11.040028790759   -1.947472220981   -0.940995821725
              55 H      9.279175117629   -3.968757984017   -0.746161500869
              56 Zn     6.325784294230    0.400079981550   -0.659496204622
              57 H      3.965102728541   -4.314476915665   -0.656556324175
              58 H      1.954377414935   -2.542126079093   -0.432515484475
              59 H      7.435535652588   -4.623835522232   -2.713795156122
              60 H      7.597815858068   -7.099577976125   -2.745329071568
              61 H      6.899475467045   -8.423204894156   -0.751718314810
              62 H      6.036801389896   -7.247073646424    1.270826639827
              63 H      5.875508366132   -4.771583780401    1.297026971744
              64 H     11.537106608343    1.715558213710    0.688704540645
              65 H     13.999101070439    1.872952119328    0.423805247244
              66 H     15.096332065375    0.969257503670   -1.623937280173
              67 H     13.708396179747   -0.092583767739   -3.401395890236
              68 H     11.246378508875   -0.249283038042   -3.131027944747
              69 H     10.644076993008    3.346115584758   -1.373344060212
              70 H      8.633542400680    5.117898240033   -1.153645544458
              71 H      4.807522533236    5.397814433244   -2.445394650429
              72 H      4.628545928773    7.873634242759   -2.469719078166
              73 H      5.717725835393    9.221918089380   -0.677847344910
              74 H      6.986335941068    8.072708619931    1.134615864537
              75 H      7.164897598202    5.597736680307    1.152998673651
              76 H      1.668687837237    2.749237726976    0.125363576553
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     54 
    Coordinates:
               0 C     -1.361338239042   -0.117971960250    0.185856690670
               1 C     -0.818030249831    0.499485979531   -0.940890730368
               2 C      0.564365698028    0.597556745296   -1.088037717841
               3 C      1.425541992869    0.076356865860   -0.111971216378
               4 C      0.869061435190   -0.542841510433    1.016161226333
               5 C     -0.513455180729   -0.637166197450    1.164562841819
               6 C      2.901518986328    0.174557311473   -0.273236355465
               7 C      3.471251073178    1.460257532907   -0.301864477129
               8 C      2.731409091349    2.682249558192   -0.095484791753
               9 C      3.623703618056    3.706737106823   -0.200742322381
              10 C      4.911695508996    3.113541778292   -0.469989809435
              11 C      6.100116575509    3.846147936620   -0.641101571133
              12 C      7.375325762375    3.277993966353   -0.810369131237
              13 N      7.671794477022    1.943203668844   -0.784956937467
              14 C      9.019301007367    1.828496603167   -0.989587069007
              15 C      9.749422901976    0.627701048714   -1.041185518205
              16 C      9.187131294720   -0.658505976973   -0.951670139827
              17 C      9.954775355585   -1.880261849284   -0.916262879904
              18 C      9.062067555024   -2.905237244532   -0.820076230600
              19 C      7.746119158338   -2.312913057293   -0.795623498166
              20 N      7.853801311348   -0.951105402761   -0.865804154178
              21 C      6.549215811788   -3.044581124380   -0.693253170345
              22 C      5.268119950812   -2.475390455043   -0.578089844944
              23 C      4.040031302675   -3.233849200136   -0.568043341170
              24 C      3.022019405705   -2.335892433286   -0.451443856741
              25 C      3.625046995588   -1.026017441057   -0.390108270615
              26 N      4.985018898925   -1.141095781439   -0.480843033557
              27 C      6.644665399695   -4.529421472320   -0.708129232692
              28 C      7.127591059951   -5.202341852737   -1.839469391811
              29 C      7.215025616084   -6.593188350523   -1.854493803263
              30 C      6.825216644527   -7.332480206441   -0.737362444818
              31 C      6.345161535708   -6.672703901219    0.394215564742
              32 C      6.253356432869   -5.282105604329    0.408347843477
              33 C     11.226005100478    0.724057863796   -1.201319479013
              34 C     12.014554165951    1.322123131380   -0.208447761696
              35 C     13.397693947314    1.408482034008   -0.357139919259
              36 C     14.012802129406    0.902020438046   -1.502033327759
              37 C     13.236980239016    0.306811252607   -2.496920543891
              38 C     11.854208782303    0.216435087913   -2.347117975082
              39 C      9.596076841530    3.139432192606   -1.170152988931
              40 C      8.577363431626    4.037359622283   -1.059569727277
              41 C      5.997821231388    5.330934200652   -0.647255663399
              42 C      5.283685644691    5.989234829374   -1.658382973171
              43 C      5.186971944997    7.379364836300   -1.669025561183
              44 C      5.799416273942    8.131841894847   -0.666600108904
              45 C      6.510503763547    7.486593719729    0.345195175010
              46 C      6.611523636099    6.096478380450    0.353960544267
              47 N      4.791060791405    1.751935439618   -0.512477738499
              48 H     -2.445286965166   -0.194326201711    0.301393459638
              49 H     -1.474570218384    0.904978814674   -1.714661263556
              50 H      0.986707819194    1.075140248974   -1.975469092047
              51 H      1.529970687510   -0.946548441721    1.787129703794
              52 H     -0.930158777984   -1.117815154832    2.053063468252
              53 H      3.428395771625    4.770630324385   -0.086767178745
              54 H     11.039955404656   -1.947521632514   -0.942590937480
              55 H      9.279083956102   -3.968780446981   -0.752183710971
              56 Zn     6.325537410878    0.400392618793   -0.662228346595
              57 H      3.963898229627   -4.315010146460   -0.658273037093
              58 H      1.954626756391   -2.543295944076   -0.428411683151
              59 H      7.427634330270   -4.626125317615   -2.718117982343
              60 H      7.587073577671   -7.102355601806   -2.746924618765
              61 H      6.895315797449   -8.422907637054   -0.749095366685
              62 H      6.041820471879   -7.243728498314    1.275213232373
              63 H      5.882425886136   -4.767913016012    1.298346200051
              64 H     11.536238776291    1.713731316110    0.692513753521
              65 H     13.998605542048    1.871441467046    0.429391066493
              66 H     15.097117444260    0.970739771244   -1.618934785674
              67 H     13.710416722357   -0.088325404644   -3.398931420802
              68 H     11.248165574020   -0.245610806682   -3.130220562625
              69 H     10.643965634874    3.347672552014   -1.373915605501
              70 H      8.633504660326    5.119226766991   -1.155436405513
              71 H      4.807710974622    5.401247178370   -2.446917226873
              72 H      4.631880124088    7.877335079267   -2.467608652653
              73 H      5.721870993010    9.221738320979   -0.673997606473
              74 H      6.988811759452    8.068957453243    1.136486068649
              75 H      7.164792707625    5.593759205705    1.150762805876
              76 H      1.667570601053    2.749733147282    0.120454597575
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     55 
    Coordinates:
               0 C     -1.361394011198   -0.119563282154    0.184084492896
               1 C     -0.818383151597    0.495398829458   -0.944199753847
               2 C      0.563888616825    0.593941927119   -1.091532202456
               3 C      1.425149198405    0.075560690227   -0.114088648412
               4 C      0.869040659504   -0.541093366727    1.015584655890
               5 C     -0.513368868605   -0.635780969812    1.164147734028
               6 C      2.901162719342    0.174208457071   -0.275819676278
               7 C      3.470249955506    1.460107211343   -0.305762662111
               8 C      2.730077600145    2.682204146191   -0.101009450951
               9 C      3.622485664902    3.706850592372   -0.205244525277
              10 C      4.910839999635    3.113809101638   -0.473007673876
              11 C      6.099644755407    3.845793688959   -0.642623737706
              12 C      7.375055590017    3.278079237311   -0.812268583618
              13 N      7.672187373444    1.943243981828   -0.786803371194
              14 C      9.019572674758    1.828829891148   -0.991242659043
              15 C      9.749215534068    0.627831178911   -1.043447420508
              16 C      9.187106066256   -0.658475592503   -0.955016541998
              17 C      9.954505172743   -1.880543856191   -0.920870425427
              18 C      9.061690220153   -2.905515710546   -0.824151393268
              19 C      7.745928504618   -2.313084712293   -0.798519084821
              20 N      7.853772826771   -0.951113987257   -0.868637090176
              21 C      6.549060298515   -3.044351279604   -0.695317474948
              22 C      5.267838522730   -2.475684089247   -0.580730887292
              23 C      4.040077611906   -3.234781297285   -0.569390201303
              24 C      3.021894630036   -2.336668921658   -0.453134989958
              25 C      3.624517043854   -1.026387286179   -0.392121591769
              26 N      4.984304338668   -1.141411634299   -0.483934656010
              27 C      6.644711774131   -4.529537506770   -0.706839377302
              28 C      7.124150989898   -5.205801436342   -1.837407688767
              29 C      7.211251896645   -6.596712999914   -1.847974047228
              30 C      6.824772661159   -7.332379157676   -0.727364562954
              31 C      6.348384451926   -6.669032612516    0.403598330037
              32 C      6.256827883698   -5.278464380872    0.413232041540
              33 C     11.225851652845    0.724353136557   -1.203557408366
              34 C     12.014300373093    1.322172435247   -0.210462513320
              35 C     13.397302700742    1.409097315162   -0.359444514095
              36 C     14.012314923421    0.903755431229   -1.505020204238
              37 C     13.236525251852    0.309136401828   -2.500306964699
              38 C     11.853907377267    0.218058698757   -2.350174352585
              39 C      9.596003290898    3.139943328406   -1.171201782983
              40 C      8.576772235017    4.037904883201   -1.061230456168
              41 C      5.998119932465    5.331083740528   -0.645351670887
              42 C      5.289621149549    5.993319469714   -1.658018543533
              43 C      5.194575029201    7.383730311591   -1.664504431251
              44 C      5.802600505082    8.132117319307   -0.656343983937
              45 C      6.507910607086    7.482749914867    0.357219308614
              46 C      6.607682240394    6.092489110021    0.361584117867
              47 N      4.790172972374    1.752069899539   -0.515130831454
              48 H     -2.445248279343   -0.196236451883    0.299758719474
              49 H     -1.475174050173    0.898503525636   -1.718994733939
              50 H      0.986162469498    1.069474398075   -1.980111822604
              51 H      1.530247222771   -0.942453801239    1.787484589443
              52 H     -0.930011281020   -1.114361920097    2.053810724509
              53 H      3.426359475143    4.770739034496   -0.092049086351
              54 H     11.039618020914   -1.948109905956   -0.947875442163
              55 H      9.279086976158   -3.969192898878   -0.757473473031
              56 Zn     6.325176160161    0.400315378252   -0.664769599417
              57 H      3.963162354423   -4.316116522520   -0.658307354350
              58 H      1.954716190312   -2.544745669960   -0.429879582779
              59 H      7.422136090216   -4.632387448015   -2.718573880901
              60 H      7.580541231243   -7.108935193792   -2.739697355174
              61 H      6.894645501916   -8.422769157595   -0.735614019045
              62 H      6.047779030182   -7.237199134772    1.287338363518
              63 H      5.888535165594   -4.761162746495    1.302485004290
              64 H     11.535940834005    1.713093141672    0.690911909280
              65 H     13.998264123119    1.871714081872    0.427263755060
              66 H     15.096495044725    0.973029548267   -1.622172176951
              67 H     13.709907091715   -0.084849206848   -3.403007961536
              68 H     11.247803546916   -0.243279389429   -3.133666252223
              69 H     10.643775817465    3.348806662581   -1.374825548003
              70 H      8.633464015861    5.119879060484   -1.156973033065
              71 H      4.816999561731    5.408449096912   -2.450950561900
              72 H      4.644239713189    7.885209192608   -2.464467926048
              73 H      5.726249038318    9.222158088087   -0.660423621913
              74 H      6.982590309389    8.061959758513    1.153067558697
              75 H      7.156426881667    5.586061469488    1.159464948807
              76 H      1.666030061906    2.749730779308    0.113839263958
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     56 
    Coordinates:
               0 C     -1.362407252052   -0.119484066336    0.177596383181
               1 C     -0.818195614438    0.495185579387   -0.950300168398
               2 C      0.564261660089    0.593575342051   -1.096227946187
               3 C      1.424491199816    0.075371546383   -0.117704658352
               4 C      0.867198083840   -0.540945253567    1.011596984162
               5 C     -0.515408722760   -0.635533269469    1.158716170960
               6 C      2.900724814773    0.173973373899   -0.277953283619
               7 C      3.469790641103    1.459965485587   -0.307581927224
               8 C      2.729336871179    2.682000394534   -0.103425127606
               9 C      3.621897959975    3.706673089838   -0.206391823600
              10 C      4.910528739282    3.113671529233   -0.472827655873
              11 C      6.099435005727    3.845658084313   -0.641431718377
              12 C      7.374781697741    3.278122460164   -0.812214189324
              13 N      7.672017179877    1.943082429911   -0.788122545174
              14 C      9.019271436019    1.828795830883   -0.993853617186
              15 C      9.749002120092    0.627858274332   -1.046712529400
              16 C      9.187054127877   -0.658499708880   -0.957753959109
              17 C      9.954607171970   -1.880429647600   -0.923776291145
              18 C      9.061918864307   -2.905395725741   -0.825609669521
              19 C      7.746124328456   -2.313085229774   -0.799117391603
              20 N      7.853824477832   -0.951155218890   -0.869869535017
              21 C      6.549436665869   -3.044427252813   -0.694357834688
              22 C      5.267998234753   -2.476012484495   -0.579925699316
              23 C      4.040383462147   -3.235227223232   -0.567874202177
              24 C      3.021923938887   -2.337017304180   -0.453370803888
              25 C      3.624248125814   -1.026625000311   -0.393252535663
              26 N      4.984144073922   -1.141586330194   -0.484495365308
              27 C      6.645274932482   -4.529715484643   -0.703683700006
              28 C      7.121970387179   -5.208105466339   -1.834282866718
              29 C      7.209118164363   -6.599096287789   -1.842415444419
              30 C      6.825550642588   -7.332609271711   -0.719346449659
              31 C      6.351843059789   -6.667085976789    0.411650302021
              32 C      6.260034646052   -5.276455356944    0.418795468390
              33 C     11.225581196034    0.724766766880   -1.207307251569
              34 C     12.014093799170    1.322946096888   -0.214486535535
              35 C     13.397035952192    1.410162189548   -0.363689529313
              36 C     14.011973681020    0.904632291765   -1.509159125979
              37 C     13.236151015890    0.309518907238   -2.504117368695
              38 C     11.853574028130    0.218193694871   -2.353790707151
              39 C      9.595429657579    3.140047176402   -1.173433939331
              40 C      8.576273720137    4.038077804408   -1.061477819824
              41 C      5.998391330112    5.331002461562   -0.641922761659
              42 C      5.289260305261    5.995214833643   -1.652650746881
              43 C      5.194797053589    7.385672760596   -1.656455871002
              44 C      5.804283304240    8.132015392305   -0.647722383671
              45 C      6.510379507338    7.480614326951    0.363815337389
              46 C      6.609365713189    6.090312685422    0.365664553573
              47 N      4.789884123068    1.751916660093   -0.515586845020
              48 H     -2.446411683600   -0.196044890693    0.292180295791
              49 H     -1.474207856278    0.898169527718   -1.725853471120
              50 H      0.987562157999    1.068880708838   -1.984459989416
              51 H      1.527637575183   -0.942148742644    1.784286237797
              52 H     -0.933071945172   -1.113871296748    2.048059746806
              53 H      3.425465305192    4.770524379919   -0.093332978550
              54 H     11.039704541569   -1.947972704013   -0.951824977033
              55 H      9.279616732032   -3.968926361310   -0.758664152798
              56 Zn     6.325182988655    0.400156455276   -0.665176267430
              57 H      3.963346004312   -4.316637927372   -0.655624780222
              58 H      1.954746721427   -2.545367415525   -0.430500957680
              59 H      7.417670549228   -4.636367234225   -2.717348720824
              60 H      7.576192085573   -7.113129688607   -2.734181253954
              61 H      6.895494645951   -8.423054236334   -0.725647748740
              62 H      6.053562477973   -7.233619554279    1.297276227865
              63 H      5.893872307437   -4.757316992507    1.308001322230
              64 H     11.535789020553    1.713917435139    0.686827312389
              65 H     13.998054312291    1.873108538727    0.422771280048
              66 H     15.096134838317    0.974091787277   -1.626451243690
              67 H     13.709504535138   -0.084683774614   -3.406672581845
              68 H     11.247433211314   -0.243559815770   -3.136995421834
              69 H     10.643007693941    3.349222574667   -1.377995512403
              70 H      8.633129020246    5.120138496279   -1.156393592426
              71 H      4.815486497858    5.411926139961   -2.446008148047
              72 H      4.643790094867    7.888824065288   -2.454746439610
              73 H      5.728484431807    9.222081577733   -0.649739596513
              74 H      6.986240265018    8.058272067165    1.160033714046
              75 H      7.158722572754    5.582117156136    1.161838641727
              76 H      1.665003150473    2.749513833582    0.110021730455
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     57 
    Coordinates:
               0 C     -1.362864663957   -0.119892676073    0.173538054486
               1 C     -0.817997151866    0.494307358669   -0.954290291065
               2 C      0.564550820684    0.592750307567   -1.099398471787
               3 C      1.424211386918    0.075120866473   -0.120069169796
               4 C      0.866265289922   -0.540762524053    1.009130282540
               5 C     -0.516439072213   -0.635437444221    1.155413603278
               6 C      2.900551626959    0.173838540040   -0.279314701257
               7 C      3.469503769456    1.459952445451   -0.308889423189
               8 C      2.728756212059    2.681899728437   -0.105477112838
               9 C      3.621434300040    3.706554494412   -0.207529625906
              10 C      4.910354101760    3.113585184027   -0.472565719156
              11 C      6.099370895437    3.845620822762   -0.640165266597
              12 C      7.374762850532    3.278160013543   -0.811164789841
              13 N      7.671898436441    1.943097814588   -0.787950882904
              14 C      9.019091754031    1.828811339013   -0.994334218559
              15 C      9.748940983460    0.627855739665   -1.048037260576
              16 C      9.187072228886   -0.658577370021   -0.959147840711
              17 C      9.954675190052   -1.880482293320   -0.925902830069
              18 C      9.062008513217   -2.905408663419   -0.827118943380
              19 C      7.746271201908   -2.313006038767   -0.799173233127
              20 N      7.853931971299   -0.951111159723   -0.869953278544
              21 C      6.549768291894   -3.044444534016   -0.693362398960
              22 C      5.268216100473   -2.476209578738   -0.578908315954
              23 C      4.040720488207   -3.235354814573   -0.566286408417
              24 C      3.022162952740   -2.337168535079   -0.452378219298
              25 C      3.624306376399   -1.026747801851   -0.393575429354
              26 N      4.984285604726   -1.141642301256   -0.484377170351
              27 C      6.645604771773   -4.529717577254   -0.701503197121
              28 C      7.121685839029   -5.209211846481   -1.831659514188
              29 C      7.208715674522   -6.600216605681   -1.838422683176
              30 C      6.825567856642   -7.332546206941   -0.714467883517
              31 C      6.352371245597   -6.665884046928    0.416042998006
              32 C      6.260702041708   -5.275231746940    0.421861970105
              33 C     11.225366646470    0.725082862420   -1.209679587871
              34 C     12.014462081820    1.322364359104   -0.216648328053
              35 C     13.397295412830    1.409754386889   -0.366546435790
              36 C     14.011591522578    0.905279911072   -1.512933574011
              37 C     13.235220647638    0.310950940369   -2.508048368741
              38 C     11.852751497265    0.219399758652   -2.356993751552
              39 C      9.595125569731    3.140094438914   -1.173757999047
              40 C      8.576161895917    4.038056098997   -1.060627207760
              41 C      5.998632993968    5.330983962066   -0.639596803855
              42 C      5.290217491717    5.996330438935   -1.650172450683
              43 C      5.196194753788    7.386880542860   -1.652785997054
              44 C      5.805394245223    8.132136247163   -0.642982490594
              45 C      6.510782851234    7.479575025738    0.368391700255
              46 C      6.609361961864    6.089186572802    0.369067526104
              47 N      4.789790964615    1.751853760623   -0.515332127083
              48 H     -2.446940117446   -0.196505716702    0.287494019957
              49 H     -1.473591678292    0.896873493695   -1.730391697232
              50 H      0.988446189044    1.067654539541   -1.987551214885
              51 H      1.526285916481   -0.941529648997    1.782384873164
              52 H     -0.934687028472   -1.113425252298    2.044662762190
              53 H      3.424723583213    4.770324086447   -0.094675212371
              54 H     11.039736452396   -1.948136464123   -0.955113035010
              55 H      9.279836622304   -3.968915253153   -0.760645222947
              56 Zn     6.325279851744    0.400152899609   -0.664476581807
              57 H      3.963552921195   -4.316762113284   -0.653149400668
              58 H      1.954994450480   -2.545745955191   -0.429283800392
              59 H      7.417032624675   -4.638359963579   -2.715387901328
              60 H      7.575372023012   -7.115208486638   -2.729788905823
              61 H      6.895358919912   -8.423012499631   -0.719666240342
              62 H      6.054406638054   -7.231580062055    1.302287927718
              63 H      5.894929842122   -4.755095068542    1.310603671389
              64 H     11.536665529487    1.712368140882    0.685435715705
              65 H     13.998789027016    1.871981755620    0.420082602132
              66 H     15.095684585400    0.974902113309   -1.630776308098
              67 H     13.708095013376   -0.082472901388   -3.411264817558
              68 H     11.246169339217   -0.241729254928   -3.140310204339
              69 H     10.642529201176    3.349494122713   -1.379028290280
              70 H      8.633217078585    5.120054822358   -1.155203649681
              71 H      4.816767427343    5.413902192233   -2.444401602132
              72 H      4.645738639384    7.890991168098   -2.450933316365
              73 H      5.729965066886    9.222275265337   -0.644035539018
              74 H      6.986396731807    8.056456107200    1.165383216421
              75 H      7.158085610169    5.579961007886    1.165077820508
              76 H      1.664148877895    2.749436748117    0.106587648551
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     58 
    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
