-------------------------------------------------------------
----------------------- !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:    -3530.0733645409
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                180.9998891859 
   Number of Beta  Electrons                180.9998891859 
   Total number of  Electrons               361.9997783718 
   Exchange energy                         -253.7132348349 
   Correlation energy                       -12.6183604673 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3315953022 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0733645409 
# -----------------------------------------------------------
$ 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:               4381
     Surface Area:        2236.8236185126
     Dielectric Energy:     -0.0312923366
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 1
     Number of atoms                     : 79
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 90
  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence
  ATOM       NA         ZA         QA         VA         BVA        FA
  0   0     6.0347     6.0000    -0.0347     3.8064     3.8064    -0.0000
  1   0     6.0472     6.0000    -0.0472     3.8319     3.8319    -0.0000
  2   0     6.0060     6.0000    -0.0060     3.8440     3.8440    -0.0000
  3   0     6.1261     6.0000    -0.1261     3.9050     3.9050    -0.0000
  4   0     6.0075     6.0000    -0.0075     3.8451     3.8451    -0.0000
  5   0     6.0467     6.0000    -0.0467     3.8321     3.8321     0.0000
  6   0     5.9869     6.0000     0.0131     3.7631     3.7631     0.0000
  7   0     5.9136     6.0000     0.0864     3.9608     3.9608     0.0000
  8   0     6.0372     6.0000    -0.0372     3.7864     3.7864    -0.0000
  9   0     6.0371     6.0000    -0.0371     3.7860     3.7860     0.0000
 10   0     5.9121     6.0000     0.0879     3.9601     3.9601     0.0000
 11   0     5.9889     6.0000     0.0111     3.7643     3.7643    -0.0000
 12   0     5.9094     6.0000     0.0906     3.9602     3.9602    -0.0000
 13   0     7.3262     7.0000    -0.3262     3.2497     3.2497    -0.0000
 14   0     5.9118     6.0000     0.0882     3.9609     3.9609     0.0000
 15   0     5.9873     6.0000     0.0127     3.7626     3.7626     0.0000
 16   0     5.9127     6.0000     0.0873     3.9602     3.9602     0.0000
 17   0     6.0369     6.0000    -0.0369     3.7866     3.7866     0.0000
 18   0     6.0373     6.0000    -0.0373     3.7862     3.7862    -0.0000
 19   0     5.9129     6.0000     0.0871     3.9614     3.9614     0.0000
 20   0     7.3263     7.0000    -0.3263     3.2447     3.2447     0.0000
 21   0     5.9885     6.0000     0.0115     3.7633     3.7633    -0.0000
 22   0     5.9118     6.0000     0.0882     3.9610     3.9610     0.0000
 23   0     6.0367     6.0000    -0.0367     3.7866     3.7866     0.0000
 24   0     6.0368     6.0000    -0.0368     3.7861     3.7861     0.0000
 25   0     5.9111     6.0000     0.0889     3.9603     3.9603     0.0000
 26   0     7.3245     7.0000    -0.3245     3.2505     3.2505     0.0000
 27   0     6.1289     6.0000    -0.1289     3.9063     3.9063     0.0000
 28   0     6.0054     6.0000    -0.0054     3.8434     3.8434     0.0000
 29   0     6.0467     6.0000    -0.0467     3.8318     3.8318     0.0000
 30   0     6.0349     6.0000    -0.0349     3.8065     3.8065     0.0000
 31   0     6.0466     6.0000    -0.0466     3.8316     3.8316    -0.0000
 32   0     6.0055     6.0000    -0.0055     3.8445     3.8445    -0.0000
 33   0     6.1276     6.0000    -0.1276     3.9057     3.9057     0.0000
 34   0     6.0060     6.0000    -0.0060     3.8443     3.8443    -0.0000
 35   0     6.0472     6.0000    -0.0472     3.8319     3.8319     0.0000
 36   0     6.0343     6.0000    -0.0343     3.8062     3.8062    -0.0000
 37   0     6.0467     6.0000    -0.0467     3.8318     3.8318     0.0000
 38   0     6.0072     6.0000    -0.0072     3.8441     3.8441     0.0000
 39   0     6.0365     6.0000    -0.0365     3.7866     3.7866    -0.0000
 40   0     6.0367     6.0000    -0.0367     3.7870     3.7870    -0.0000
 41   0     6.1299     6.0000    -0.1299     3.9075     3.9075     0.0000
 42   0     6.0056     6.0000    -0.0056     3.8432     3.8432     0.0000
 43   0     6.0468     6.0000    -0.0468     3.8319     3.8319    -0.0000
 44   0     6.0346     6.0000    -0.0346     3.8066     3.8066    -0.0000
 45   0     6.0469     6.0000    -0.0469     3.8313     3.8313    -0.0000
 46   0     6.0048     6.0000    -0.0048     3.8434     3.8434     0.0000
 47   0     7.3265     7.0000    -0.3265     3.2439     3.2439     0.0000
 48   0     0.9492     1.0000     0.0508     0.9803     0.9803     0.0000
 49   0     0.9503     1.0000     0.0497     0.9802     0.9802    -0.0000
 50   0     0.9589     1.0000     0.0411     0.9911     0.9911    -0.0000
 51   0     0.9593     1.0000     0.0407     0.9910     0.9910    -0.0000
 52   0     0.9502     1.0000     0.0498     0.9802     0.9802    -0.0000
 53   0     0.9470     1.0000     0.0530     0.9969     0.9969     0.0000
 54   0     0.9471     1.0000     0.0529     0.9970     0.9970     0.0000
 55   0     0.9473     1.0000     0.0527     0.9971     0.9971     0.0000
 56   0    27.5624    28.0000     0.4376     3.2784     3.2784     0.0000
 57   0     0.9468     1.0000     0.0532     0.9966     0.9966     0.0000
 58   0     0.9466     1.0000     0.0534     0.9965     0.9965     0.0000
 59   0     0.9592     1.0000     0.0408     0.9911     0.9911    -0.0000
 60   0     0.9502     1.0000     0.0498     0.9802     0.9802    -0.0000
 61   0     0.9493     1.0000     0.0507     0.9803     0.9803    -0.0000
 62   0     0.9502     1.0000     0.0498     0.9802     0.9802    -0.0000
 63   0     0.9595     1.0000     0.0405     0.9911     0.9911    -0.0000
 64   0     0.9593     1.0000     0.0407     0.9911     0.9911    -0.0000
 65   0     0.9502     1.0000     0.0498     0.9802     0.9802    -0.0000
 66   0     0.9493     1.0000     0.0507     0.9803     0.9803    -0.0000
 67   0     0.9501     1.0000     0.0499     0.9802     0.9802     0.0000
 68   0     0.9589     1.0000     0.0411     0.9910     0.9910     0.0000
 69   0     0.9469     1.0000     0.0531     0.9968     0.9968    -0.0000
 70   0     0.9470     1.0000     0.0530     0.9967     0.9967    -0.0000
 71   0     0.9591     1.0000     0.0409     0.9911     0.9911     0.0000
 72   0     0.9501     1.0000     0.0499     0.9802     0.9802    -0.0000
 73   0     0.9492     1.0000     0.0508     0.9802     0.9802    -0.0000
 74   0     0.9502     1.0000     0.0498     0.9802     0.9802    -0.0000
 75   0     0.9595     1.0000     0.0405     0.9911     0.9911    -0.0000
 76   0     0.9470     1.0000     0.0530     0.9972     0.9972    -0.0000
 77   0     5.8648     6.0000     0.1352     3.1847     3.1847     0.0000
 78   0     8.0052     8.0000    -0.0052     2.5633     2.5633     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                1.376561
                0             6               5            6                1.376825
                0             6              48            1                0.991129
                1             6               2            6                1.377946
                1             6              49            1                0.988635
                2             6               3            6                1.374277
                2             6              50            1                0.992529
                3             6               4            6                1.374522
                3             6               6            6                0.990065
                4             6               5            6                1.378224
                4             6              51            1                0.992732
                5             6              52            1                0.988417
                6             6               7            6                1.314133
                6             6              25            6                1.310927
                7             6               8            6                1.158999
                7             6              47            7                1.264363
                8             6               9            6                1.537070
                8             6              76            1                0.988645
                9             6              10            6                1.159018
                9             6              53            1                0.988567
               10             6              11            6                1.313889
               10             6              47            7                1.263726
               11             6              12            6                1.312701
               11             6              41            6                0.989806
               12             6              13            7                1.265870
               12             6              40            6                1.158643
               13             7              14            6                1.267218
               13             7              56           28                0.574406
               14             6              15            6                1.311778
               14             6              39            6                1.158538
               15             6              16            6                1.313311
               15             6              33            6                0.989969
               16             6              17            6                1.158617
               16             6              20            7                1.264891
               17             6              18            6                1.538051
               17             6              54            1                0.988440
               18             6              19            6                1.158547
               18             6              55            1                0.988486
               19             6              20            7                1.265267
               19             6              21            6                1.314459
               20             7              56           28                0.576888
               21             6              22            6                1.311832
               21             6              27            6                0.989813
               22             6              23            6                1.158956
               22             6              26            7                1.266782
               23             6              24            6                1.538642
               23             6              57            1                0.988589
               24             6              25            6                1.158496
               24             6              58            1                0.988420
               25             6              26            7                1.267154
               26             7              56           28                0.574686
               27             6              28            6                1.374270
               27             6              32            6                1.375306
               28             6              29            6                1.377774
               28             6              59            1                0.992879
               29             6              30            6                1.376939
               29             6              60            1                0.988486
               30             6              31            6                1.376723
               30             6              61            1                0.991174
               31             6              32            6                1.378099
               31             6              62            1                0.988447
               32             6              63            1                0.992742
               33             6              34            6                1.374937
               33             6              38            6                1.374142
               34             6              35            6                1.377917
               34             6              64            1                0.992717
               35             6              36            6                1.376972
               35             6              65            1                0.988549
               36             6              37            6                1.376414
               36             6              66            1                0.991162
               37             6              38            6                1.378192
               37             6              67            1                0.988486
               38             6              68            1                0.992661
               39             6              40            6                1.539124
               39             6              69            1                0.988448
               40             6              70            1                0.988389
               41             6              42            6                1.374795
               41             6              46            6                1.375487
               42             6              43            6                1.377853
               42             6              71            1                0.992648
               43             6              44            6                1.376808
               43             6              72            1                0.988609
               44             6              45            6                1.377101
               44             6              73            1                0.991003
               45             6              46            6                1.377273
               45             6              74            1                0.988546
               46             6              75            1                0.992736
               47             7              56           28                0.577907
               56            28              77            6                0.658848
               77             6              78            8                2.513543
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.1244984769
# -----------------------------------------------------------
$ 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:    -3530.0762473369
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 2
   prop. index: 1
   Number of Alpha Electrons                180.9998939756 
   Number of Beta  Electrons                180.9998939756 
   Total number of  Electrons               361.9997879511 
   Exchange energy                         -253.7437639358 
   Correlation energy                       -12.6225601261 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3663240618 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0762473369 
# -----------------------------------------------------------
$ 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:               4373
     Surface Area:        2232.7240830660
     Dielectric Energy:     -0.0312009339
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 2
   prop. index: 1
        Van der Waals Correction:       -0.1246374247
# -----------------------------------------------------------
$ 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:    -3530.0802474507
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 3
   prop. index: 1
   Number of Alpha Electrons                180.9999178633 
   Number of Beta  Electrons                180.9999178633 
   Total number of  Electrons               361.9998357266 
   Exchange energy                         -253.7924352381 
   Correlation energy                       -12.6295655028 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.4220007408 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0802474507 
# -----------------------------------------------------------
$ 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:               4369
     Surface Area:        2228.8874247746
     Dielectric Energy:     -0.0311558555
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 3
   prop. index: 1
        Van der Waals Correction:       -0.1247832876
# -----------------------------------------------------------
$ 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:    -3530.0814911711
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 4
   prop. index: 1
   Number of Alpha Electrons                180.9999344343 
   Number of Beta  Electrons                180.9999344343 
   Total number of  Electrons               361.9998688686 
   Exchange energy                         -253.7935160691 
   Correlation energy                       -12.6299784496 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.4234945187 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0814911711 
# -----------------------------------------------------------
$ 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:               4364
     Surface Area:        2229.2946543862
     Dielectric Energy:     -0.0312065422
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 4
   prop. index: 1
        Van der Waals Correction:       -0.1247546349
# -----------------------------------------------------------
$ 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:    -3530.0836695659
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 5
   prop. index: 1
   Number of Alpha Electrons                180.9999737625 
   Number of Beta  Electrons                180.9999737625 
   Total number of  Electrons               361.9999475249 
   Exchange energy                         -253.7827126570 
   Correlation energy                       -12.6283944905 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.4111071475 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0836695659 
# -----------------------------------------------------------
$ 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:               4365
     Surface Area:        2232.7963008587
     Dielectric Energy:     -0.0312587893
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 5
   prop. index: 1
        Van der Waals Correction:       -0.1246687671
# -----------------------------------------------------------
$ 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:    -3530.0857978495
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 6
   prop. index: 1
   Number of Alpha Electrons                181.0000159487 
   Number of Beta  Electrons                181.0000159487 
   Total number of  Electrons               362.0000318974 
   Exchange energy                         -253.7711269358 
   Correlation energy                       -12.6259428779 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3970698137 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0857978495 
# -----------------------------------------------------------
$ 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:               4375
     Surface Area:        2237.3283192667
     Dielectric Energy:     -0.0312081385
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 6
   prop. index: 1
        Van der Waals Correction:       -0.1247300846
# -----------------------------------------------------------
$ 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:    -3530.0880765758
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 7
   prop. index: 1
   Number of Alpha Electrons                181.0000313794 
   Number of Beta  Electrons                181.0000313794 
   Total number of  Electrons               362.0000627588 
   Exchange energy                         -253.7636786350 
   Correlation energy                       -12.6231114065 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3867900415 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0880765758 
# -----------------------------------------------------------
$ 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:               4385
     Surface Area:        2243.3971467073
     Dielectric Energy:     -0.0310745850
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 7
   prop. index: 1
        Van der Waals Correction:       -0.1248945110
# -----------------------------------------------------------
$ 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:    -3530.0893655095
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 8
   prop. index: 1
   Number of Alpha Electrons                181.0000376593 
   Number of Beta  Electrons                181.0000376593 
   Total number of  Electrons               362.0000753187 
   Exchange energy                         -253.7507818233 
   Correlation energy                       -12.6205958297 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3713776530 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0893655095 
# -----------------------------------------------------------
$ 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:               4393
     Surface Area:        2248.9666230962
     Dielectric Energy:     -0.0310176485
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 8
   prop. index: 1
        Van der Waals Correction:       -0.1248767023
# -----------------------------------------------------------
$ 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:    -3530.0908432461
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 9
   prop. index: 1
   Number of Alpha Electrons                181.0000368919 
   Number of Beta  Electrons                181.0000368919 
   Total number of  Electrons               362.0000737838 
   Exchange energy                         -253.7795210234 
   Correlation energy                       -12.6209380374 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.4004590608 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0908432461 
# -----------------------------------------------------------
$ 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:               4396
     Surface Area:        2253.6526294172
     Dielectric Energy:     -0.0307596307
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 9
   prop. index: 1
        Van der Waals Correction:       -0.1250428680
# -----------------------------------------------------------
$ 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:    -3530.0914060217
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 10
   prop. index: 1
   Number of Alpha Electrons                180.9999880284 
   Number of Beta  Electrons                180.9999880284 
   Total number of  Electrons               361.9999760568 
   Exchange energy                         -253.7742726008 
   Correlation energy                       -12.6177215500 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3919941508 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0914060217 
# -----------------------------------------------------------
$ 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:               4410
     Surface Area:        2259.9643269983
     Dielectric Energy:     -0.0309086509
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 10
   prop. index: 1
        Van der Waals Correction:       -0.1257904304
# -----------------------------------------------------------
$ 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:    -3530.0919605217
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 11
   prop. index: 1
   Number of Alpha Electrons                180.9999935457 
   Number of Beta  Electrons                180.9999935457 
   Total number of  Electrons               361.9999870914 
   Exchange energy                         -253.7711296654 
   Correlation energy                       -12.6176800359 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3888097012 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0919605217 
# -----------------------------------------------------------
$ 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:               4403
     Surface Area:        2260.9380064507
     Dielectric Energy:     -0.0310311803
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 11
   prop. index: 1
        Van der Waals Correction:       -0.1256884812
# -----------------------------------------------------------
$ 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:    -3530.0927891165
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 12
   prop. index: 1
   Number of Alpha Electrons                180.9999926782 
   Number of Beta  Electrons                180.9999926782 
   Total number of  Electrons               361.9999853565 
   Exchange energy                         -253.7686654108 
   Correlation energy                       -12.6178734680 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3865388788 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0927891165 
# -----------------------------------------------------------
$ 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:               4409
     Surface Area:        2263.5972570416
     Dielectric Energy:     -0.0313618293
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 12
   prop. index: 1
        Van der Waals Correction:       -0.1254281635
# -----------------------------------------------------------
$ 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:    -3530.0932707044
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 13
   prop. index: 1
   Number of Alpha Electrons                180.9999699370 
   Number of Beta  Electrons                180.9999699370 
   Total number of  Electrons               361.9999398740 
   Exchange energy                         -253.7648401929 
   Correlation energy                       -12.6169660164 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3818062093 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0932707044 
# -----------------------------------------------------------
$ 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:               4409
     Surface Area:        2268.3383127333
     Dielectric Energy:     -0.0317216113
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 13
   prop. index: 1
        Van der Waals Correction:       -0.1253161274
# -----------------------------------------------------------
$ 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:    -3530.0936082780
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 14
   prop. index: 1
   Number of Alpha Electrons                180.9999615121 
   Number of Beta  Electrons                180.9999615121 
   Total number of  Electrons               361.9999230242 
   Exchange energy                         -253.7679003836 
   Correlation energy                       -12.6166311616 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3845315453 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0936082780 
# -----------------------------------------------------------
$ 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:               4417
     Surface Area:        2273.7788851056
     Dielectric Energy:     -0.0319031753
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 14
   prop. index: 1
        Van der Waals Correction:       -0.1251749387
# -----------------------------------------------------------
$ 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:    -3530.0938953273
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 15
   prop. index: 1
   Number of Alpha Electrons                180.9999519796 
   Number of Beta  Electrons                180.9999519796 
   Total number of  Electrons               361.9999039593 
   Exchange energy                         -253.7665667228 
   Correlation energy                       -12.6164424324 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3830091552 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0938953273 
# -----------------------------------------------------------
$ 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:               4426
     Surface Area:        2277.3953948778
     Dielectric Energy:     -0.0321487204
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 15
   prop. index: 1
        Van der Waals Correction:       -0.1250326901
# -----------------------------------------------------------
$ 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:    -3530.0941596538
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 16
   prop. index: 1
   Number of Alpha Electrons                180.9999348638 
   Number of Beta  Electrons                180.9999348638 
   Total number of  Electrons               361.9998697277 
   Exchange energy                         -253.7657652048 
   Correlation energy                       -12.6160656075 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3818308123 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0941596538 
# -----------------------------------------------------------
$ 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:               4406
     Surface Area:        2281.7226857016
     Dielectric Energy:     -0.0323454876
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 16
   prop. index: 1
        Van der Waals Correction:       -0.1248802746
# -----------------------------------------------------------
$ 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:    -3530.0943719214
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 17
   prop. index: 1
   Number of Alpha Electrons                180.9999304276 
   Number of Beta  Electrons                180.9999304276 
   Total number of  Electrons               361.9998608552 
   Exchange energy                         -253.7660832208 
   Correlation energy                       -12.6157258785 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3818090992 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0943719214 
# -----------------------------------------------------------
$ 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:               4410
     Surface Area:        2285.2192445100
     Dielectric Energy:     -0.0324135161
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 17
   prop. index: 1
        Van der Waals Correction:       -0.1247840640
# -----------------------------------------------------------
$ 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:    -3530.0946731471
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 18
   prop. index: 1
   Number of Alpha Electrons                180.9999772822 
   Number of Beta  Electrons                180.9999772822 
   Total number of  Electrons               361.9999545643 
   Exchange energy                         -253.7630404992 
   Correlation energy                       -12.6152872198 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3783277190 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0946731471 
# -----------------------------------------------------------
$ 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:               4404
     Surface Area:        2289.3300239234
     Dielectric Energy:     -0.0324642076
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 18
   prop. index: 1
        Van der Waals Correction:       -0.1247100875
# -----------------------------------------------------------
$ 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:    -3530.0949028424
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 19
   prop. index: 1
   Number of Alpha Electrons                181.0000719435 
   Number of Beta  Electrons                181.0000719435 
   Total number of  Electrons               362.0001438870 
   Exchange energy                         -253.7623951287 
   Correlation energy                       -12.6152206973 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3776158259 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0949028424 
# -----------------------------------------------------------
$ 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:               4427
     Surface Area:        2291.4852445473
     Dielectric Energy:     -0.0324104306
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 19
   prop. index: 1
        Van der Waals Correction:       -0.1247071888
# -----------------------------------------------------------
$ 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:    -3530.0950553828
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 20
   prop. index: 1
   Number of Alpha Electrons                181.0001016866 
   Number of Beta  Electrons                181.0001016866 
   Total number of  Electrons               362.0002033732 
   Exchange energy                         -253.7622054375 
   Correlation energy                       -12.6156631591 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3778685965 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0950553828 
# -----------------------------------------------------------
$ 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:               4429
     Surface Area:        2288.3584572904
     Dielectric Energy:     -0.0323160318
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 20
   prop. index: 1
        Van der Waals Correction:       -0.1247996876
# -----------------------------------------------------------
$ 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:    -3530.0952612739
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 21
   prop. index: 1
   Number of Alpha Electrons                181.0000953672 
   Number of Beta  Electrons                181.0000953672 
   Total number of  Electrons               362.0001907345 
   Exchange energy                         -253.7612348774 
   Correlation energy                       -12.6160007528 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3772356302 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0952612739 
# -----------------------------------------------------------
$ 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:               4429
     Surface Area:        2286.5999708236
     Dielectric Energy:     -0.0323376348
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 21
   prop. index: 1
        Van der Waals Correction:       -0.1248460269
# -----------------------------------------------------------
$ 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:    -3530.0953317274
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 22
   prop. index: 1
   Number of Alpha Electrons                181.0000663874 
   Number of Beta  Electrons                181.0000663874 
   Total number of  Electrons               362.0001327748 
   Exchange energy                         -253.7622239636 
   Correlation energy                       -12.6166350175 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3788589811 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0953317274 
# -----------------------------------------------------------
$ 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:               4423
     Surface Area:        2281.7821635825
     Dielectric Energy:     -0.0322811015
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 22
   prop. index: 1
        Van der Waals Correction:       -0.1249971427
# -----------------------------------------------------------
$ 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:    -3530.0954882920
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 23
   prop. index: 1
   Number of Alpha Electrons                181.0000202187 
   Number of Beta  Electrons                181.0000202187 
   Total number of  Electrons               362.0000404374 
   Exchange energy                         -253.7576107898 
   Correlation energy                       -12.6161308763 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3737416661 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0954882920 
# -----------------------------------------------------------
$ 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:               4431
     Surface Area:        2284.9046611110
     Dielectric Energy:     -0.0324559499
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 23
   prop. index: 1
        Van der Waals Correction:       -0.1249319589
# -----------------------------------------------------------
$ 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:    -3530.0954402381
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 24
   prop. index: 1
   Number of Alpha Electrons                181.0000481441 
   Number of Beta  Electrons                181.0000481441 
   Total number of  Electrons               362.0000962882 
   Exchange energy                         -253.7625377329 
   Correlation energy                       -12.6165271733 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3790649062 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0954402381 
# -----------------------------------------------------------
$ 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:               4420
     Surface Area:        2283.2135383440
     Dielectric Energy:     -0.0323937737
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 24
   prop. index: 1
        Van der Waals Correction:       -0.1249804501
# -----------------------------------------------------------
$ 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:    -3530.0954910718
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 25
   prop. index: 1
   Number of Alpha Electrons                181.0000444918 
   Number of Beta  Electrons                181.0000444918 
   Total number of  Electrons               362.0000889836 
   Exchange energy                         -253.7613863131 
   Correlation energy                       -12.6163275328 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3777138459 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0954910718 
# -----------------------------------------------------------
$ 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:               4424
     Surface Area:        2283.0721405705
     Dielectric Energy:     -0.0323830794
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 25
   prop. index: 1
        Van der Waals Correction:       -0.1249594293
# -----------------------------------------------------------
$ 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:    -3530.0954807733
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 26
   prop. index: 1
   Number of Alpha Electrons                181.0000347889 
   Number of Beta  Electrons                181.0000347889 
   Total number of  Electrons               362.0000695778 
   Exchange energy                         -253.7605831308 
   Correlation energy                       -12.6163887497 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3769718805 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0954807733 
# -----------------------------------------------------------
$ 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:               4423
     Surface Area:        2282.4690671608
     Dielectric Energy:     -0.0323623074
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 26
   prop. index: 1
        Van der Waals Correction:       -0.1249869045
# -----------------------------------------------------------
$ 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:    -3530.0955231292
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 27
   prop. index: 1
   Number of Alpha Electrons                181.0000317837 
   Number of Beta  Electrons                181.0000317837 
   Total number of  Electrons               362.0000635674 
   Exchange energy                         -253.7599012805 
   Correlation energy                       -12.6162755614 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3761768418 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0955231292 
# -----------------------------------------------------------
$ 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:               4424
     Surface Area:        2283.5923193691
     Dielectric Energy:     -0.0324088867
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 27
   prop. index: 1
        Van der Waals Correction:       -0.1249561314
# -----------------------------------------------------------
$ 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:    -3530.0955369114
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 28
   prop. index: 1
   Number of Alpha Electrons                181.0000303279 
   Number of Beta  Electrons                181.0000303279 
   Total number of  Electrons               362.0000606558 
   Exchange energy                         -253.7602074024 
   Correlation energy                       -12.6162573377 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3764647401 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0955369114 
# -----------------------------------------------------------
$ 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:               4425
     Surface Area:        2284.0257297395
     Dielectric Energy:     -0.0324079082
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 28
   prop. index: 1
        Van der Waals Correction:       -0.1249493910
# -----------------------------------------------------------
$ 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:    -3530.0955460977
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 29
   prop. index: 1
   Number of Alpha Electrons                181.0000243643 
   Number of Beta  Electrons                181.0000243643 
   Total number of  Electrons               362.0000487286 
   Exchange energy                         -253.7603333258 
   Correlation energy                       -12.6162529442 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3765862700 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0955460977 
# -----------------------------------------------------------
$ 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:               4431
     Surface Area:        2284.4389676781
     Dielectric Energy:     -0.0323976678
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 29
   prop. index: 1
        Van der Waals Correction:       -0.1249514276
# -----------------------------------------------------------
$ 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:    -3530.0953241560
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 30
   prop. index: 1
   Number of Alpha Electrons                181.0000287624 
   Number of Beta  Electrons                181.0000287624 
   Total number of  Electrons               362.0000575248 
   Exchange energy                         -253.7098572514 
   Correlation energy                       -12.6115806743 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3214379257 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0953241560 
# -----------------------------------------------------------
$ 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:               4439
     Surface Area:        2289.5797060843
     Dielectric Energy:     -0.0326728373
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 30
   prop. index: 1
        Van der Waals Correction:       -0.1248858947
# -----------------------------------------------------------
$ 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:    -3530.0955653685
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 31
   prop. index: 1
   Number of Alpha Electrons                181.0000158548 
   Number of Beta  Electrons                181.0000158548 
   Total number of  Electrons               362.0000317096 
   Exchange energy                         -253.7604544682 
   Correlation energy                       -12.6162166282 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3766710964 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0955653685 
# -----------------------------------------------------------
$ 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:               4436
     Surface Area:        2285.9002235286
     Dielectric Energy:     -0.0324067883
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 31
   prop. index: 1
        Van der Waals Correction:       -0.1249314847
# -----------------------------------------------------------
$ 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:    -3530.0951658088
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 32
   prop. index: 1
   Number of Alpha Electrons                181.0000337567 
   Number of Beta  Electrons                181.0000337567 
   Total number of  Electrons               362.0000675135 
   Exchange energy                         -253.7586405550 
   Correlation energy                       -12.6159253394 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3745658944 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0951658088 
# -----------------------------------------------------------
$ 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:               4439
     Surface Area:        2283.8016087320
     Dielectric Energy:     -0.0323846365
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 32
   prop. index: 1
        Van der Waals Correction:       -0.1249522133
# -----------------------------------------------------------
$ 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:    -3530.0955309331
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 33
   prop. index: 1
   Number of Alpha Electrons                181.0000121780 
   Number of Beta  Electrons                181.0000121780 
   Total number of  Electrons               362.0000243560 
   Exchange energy                         -253.7620970607 
   Correlation energy                       -12.6163692105 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3784662712 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0955309331 
# -----------------------------------------------------------
$ 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:               4433
     Surface Area:        2285.1107500842
     Dielectric Energy:     -0.0323968436
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 33
   prop. index: 1
        Van der Waals Correction:       -0.1249601334
# -----------------------------------------------------------
$ 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:    -3530.0938159178
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 34
   prop. index: 1
   Number of Alpha Electrons                181.0000191616 
   Number of Beta  Electrons                181.0000191616 
   Total number of  Electrons               362.0000383232 
   Exchange energy                         -253.7402548075 
   Correlation energy                       -12.6144788237 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3547336312 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0938159178 
# -----------------------------------------------------------
$ 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:               4418
     Surface Area:        2288.6438704990
     Dielectric Energy:     -0.0325856361
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 34
   prop. index: 1
        Van der Waals Correction:       -0.1247217041
# -----------------------------------------------------------
$ 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:    -3530.0955225106
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 35
   prop. index: 1
   Number of Alpha Electrons                181.0000103051 
   Number of Beta  Electrons                181.0000103051 
   Total number of  Electrons               362.0000206102 
   Exchange energy                         -253.7587365175 
   Correlation energy                       -12.6158651955 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3746017130 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0955225106 
# -----------------------------------------------------------
$ 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:               4444
     Surface Area:        2288.6957965781
     Dielectric Energy:     -0.0324284998
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 35
   prop. index: 1
        Van der Waals Correction:       -0.1248614861
# -----------------------------------------------------------
$ 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:    -3530.0930763285
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 36
   prop. index: 1
   Number of Alpha Electrons                181.0000342992 
   Number of Beta  Electrons                181.0000342992 
   Total number of  Electrons               362.0000685985 
   Exchange energy                         -253.7645805020 
   Correlation energy                       -12.6165959789 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3811764809 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0930763285 
# -----------------------------------------------------------
$ 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:               4437
     Surface Area:        2282.5822845925
     Dielectric Energy:     -0.0325049936
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 36
   prop. index: 1
        Van der Waals Correction:       -0.1250931069
# -----------------------------------------------------------
$ 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:    -3530.0955127626
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 37
   prop. index: 1
   Number of Alpha Electrons                181.0000047205 
   Number of Beta  Electrons                181.0000047205 
   Total number of  Electrons               362.0000094410 
   Exchange energy                         -253.7601170254 
   Correlation energy                       -12.6162065575 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3763235828 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0955127626 
# -----------------------------------------------------------
$ 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:               4432
     Surface Area:        2284.9641652170
     Dielectric Energy:     -0.0324197956
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 37
   prop. index: 1
        Van der Waals Correction:       -0.1249493206
# -----------------------------------------------------------
$ 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:    -3530.0941227585
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 38
   prop. index: 1
   Number of Alpha Electrons                181.0000252527 
   Number of Beta  Electrons                181.0000252527 
   Total number of  Electrons               362.0000505053 
   Exchange energy                         -253.7558673041 
   Correlation energy                       -12.6157053018 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3715726059 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0941227585 
# -----------------------------------------------------------
$ 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:               4455
     Surface Area:        2291.1565000218
     Dielectric Energy:     -0.0324435966
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 38
   prop. index: 1
        Van der Waals Correction:       -0.1248618494
# -----------------------------------------------------------
$ 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:    -3530.0955598200
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 39
   prop. index: 1
   Number of Alpha Electrons                181.0000179325 
   Number of Beta  Electrons                181.0000179325 
   Total number of  Electrons               362.0000358650 
   Exchange energy                         -253.7588277210 
   Correlation energy                       -12.6159367550 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3747644760 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0955598200 
# -----------------------------------------------------------
$ 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:               4444
     Surface Area:        2287.7329045172
     Dielectric Energy:     -0.0324484099
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 39
   prop. index: 1
        Van der Waals Correction:       -0.1249331707
# -----------------------------------------------------------
$ 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:    -3530.0954754066
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 40
   prop. index: 1
   Number of Alpha Electrons                180.9999810219 
   Number of Beta  Electrons                180.9999810219 
   Total number of  Electrons               361.9999620438 
   Exchange energy                         -253.7621370442 
   Correlation energy                       -12.6161437230 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3782807672 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0954754066 
# -----------------------------------------------------------
$ 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:               4437
     Surface Area:        2288.4657989475
     Dielectric Energy:     -0.0324161561
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 40
   prop. index: 1
        Van der Waals Correction:       -0.1247379550
# -----------------------------------------------------------
$ 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:    -3530.0955767387
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 41
   prop. index: 1
   Number of Alpha Electrons                181.0000020871 
   Number of Beta  Electrons                181.0000020871 
   Total number of  Electrons               362.0000041742 
   Exchange energy                         -253.7601746139 
   Correlation energy                       -12.6160217545 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3761963685 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0955767387 
# -----------------------------------------------------------
$ 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:               4447
     Surface Area:        2287.4244025276
     Dielectric Energy:     -0.0324534379
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 41
   prop. index: 1
        Van der Waals Correction:       -0.1249310279
# -----------------------------------------------------------
$ 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:    -3530.0952069654
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 42
   prop. index: 1
   Number of Alpha Electrons                181.0000047253 
   Number of Beta  Electrons                181.0000047253 
   Total number of  Electrons               362.0000094507 
   Exchange energy                         -253.7546215126 
   Correlation energy                       -12.6157277514 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3703492640 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0952069654 
# -----------------------------------------------------------
$ 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:               4442
     Surface Area:        2289.6918944978
     Dielectric Energy:     -0.0324702049
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 42
   prop. index: 1
        Van der Waals Correction:       -0.1248676922
# -----------------------------------------------------------
$ 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:    -3530.0956437756
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 43
   prop. index: 1
   Number of Alpha Electrons                181.0000031908 
   Number of Beta  Electrons                181.0000031908 
   Total number of  Electrons               362.0000063817 
   Exchange energy                         -253.7591310892 
   Correlation energy                       -12.6158848821 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3750159712 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0956437756 
# -----------------------------------------------------------
$ 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:               4447
     Surface Area:        2288.0538424149
     Dielectric Energy:     -0.0324407623
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 43
   prop. index: 1
        Van der Waals Correction:       -0.1248999738
# -----------------------------------------------------------
$ 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:    -3530.0956069232
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 44
   prop. index: 1
   Number of Alpha Electrons                180.9999932766 
   Number of Beta  Electrons                180.9999932766 
   Total number of  Electrons               361.9999865531 
   Exchange energy                         -253.7600309834 
   Correlation energy                       -12.6160458072 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3760767906 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0956069232 
# -----------------------------------------------------------
$ 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:               4448
     Surface Area:        2288.6074125607
     Dielectric Energy:     -0.0324536400
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 44
   prop. index: 1
        Van der Waals Correction:       -0.1248986535
# -----------------------------------------------------------
$ 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:    -3530.0956725282
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 45
   prop. index: 1
   Number of Alpha Electrons                180.9999939106 
   Number of Beta  Electrons                180.9999939106 
   Total number of  Electrons               361.9999878213 
   Exchange energy                         -253.7591272157 
   Correlation energy                       -12.6159148548 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3750420706 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0956725282 
# -----------------------------------------------------------
$ 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:               4453
     Surface Area:        2288.6806363301
     Dielectric Energy:     -0.0324547925
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 45
   prop. index: 1
        Van der Waals Correction:       -0.1248934967
# -----------------------------------------------------------
$ 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:    -3530.0956846434
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 46
   prop. index: 1
   Number of Alpha Electrons                180.9999911516 
   Number of Beta  Electrons                180.9999911516 
   Total number of  Electrons               361.9999823031 
   Exchange energy                         -253.7592754887 
   Correlation energy                       -12.6158810704 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3751565591 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0956846434 
# -----------------------------------------------------------
$ 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:               4452
     Surface Area:        2288.7975697120
     Dielectric Energy:     -0.0324535121
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 46
   prop. index: 1
        Van der Waals Correction:       -0.1248892208
# -----------------------------------------------------------
$ 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:    -3530.0957235150
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 47
   prop. index: 1
   Number of Alpha Electrons                180.9999832701 
   Number of Beta  Electrons                180.9999832701 
   Total number of  Electrons               361.9999665402 
   Exchange energy                         -253.7589470191 
   Correlation energy                       -12.6157615534 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3747085725 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0957235150 
# -----------------------------------------------------------
$ 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:               4448
     Surface Area:        2289.3515648328
     Dielectric Energy:     -0.0324554518
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 47
   prop. index: 1
        Van der Waals Correction:       -0.1248864550
# -----------------------------------------------------------
$ 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:    -3530.0957757012
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 48
   prop. index: 1
   Number of Alpha Electrons                180.9999782891 
   Number of Beta  Electrons                180.9999782891 
   Total number of  Electrons               361.9999565781 
   Exchange energy                         -253.7583366951 
   Correlation energy                       -12.6155553679 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3738920630 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0957757012 
# -----------------------------------------------------------
$ 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:               4440
     Surface Area:        2289.8295102967
     Dielectric Energy:     -0.0324659577
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 48
   prop. index: 1
        Van der Waals Correction:       -0.1248774067
# -----------------------------------------------------------
$ 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:    -3530.0958119614
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 49
   prop. index: 1
   Number of Alpha Electrons                180.9999830206 
   Number of Beta  Electrons                180.9999830206 
   Total number of  Electrons               361.9999660411 
   Exchange energy                         -253.7590221349 
   Correlation energy                       -12.6154856192 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3745077541 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0958119614 
# -----------------------------------------------------------
$ 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:               4438
     Surface Area:        2289.3733371388
     Dielectric Energy:     -0.0324738733
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 49
   prop. index: 1
        Van der Waals Correction:       -0.1248817945
# -----------------------------------------------------------
$ 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:    -3530.0959237295
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 50
   prop. index: 1
   Number of Alpha Electrons                180.9999945001 
   Number of Beta  Electrons                180.9999945001 
   Total number of  Electrons               361.9999890001 
   Exchange energy                         -253.7573456747 
   Correlation energy                       -12.6151791716 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3725248463 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0959237295 
# -----------------------------------------------------------
$ 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:               4437
     Surface Area:        2290.3625727997
     Dielectric Energy:     -0.0325441373
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 50
   prop. index: 1
        Van der Waals Correction:       -0.1248228613
# -----------------------------------------------------------
$ 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:    -3530.0960040842
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 51
   prop. index: 1
   Number of Alpha Electrons                180.9999874276 
   Number of Beta  Electrons                180.9999874276 
   Total number of  Electrons               361.9999748552 
   Exchange energy                         -253.7552745559 
   Correlation energy                       -12.6148817326 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3701562885 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0960040842 
# -----------------------------------------------------------
$ 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:               4438
     Surface Area:        2294.0664618163
     Dielectric Energy:     -0.0326536596
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 51
   prop. index: 1
        Van der Waals Correction:       -0.1247395417
# -----------------------------------------------------------
$ 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:    -3530.0961135797
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 52
   prop. index: 1
   Number of Alpha Electrons                180.9999923965 
   Number of Beta  Electrons                180.9999923965 
   Total number of  Electrons               361.9999847931 
   Exchange energy                         -253.7531652319 
   Correlation energy                       -12.6147199471 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3678851790 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0961135797 
# -----------------------------------------------------------
$ 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:               4437
     Surface Area:        2292.9313964116
     Dielectric Energy:     -0.0325986261
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 52
   prop. index: 1
        Van der Waals Correction:       -0.1247610799
# -----------------------------------------------------------
$ 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:    -3530.0961378918
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 53
   prop. index: 1
   Number of Alpha Electrons                181.0000036835 
   Number of Beta  Electrons                181.0000036835 
   Total number of  Electrons               362.0000073671 
   Exchange energy                         -253.7543609459 
   Correlation energy                       -12.6148034569 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3691644027 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0961378918 
# -----------------------------------------------------------
$ 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:               4430
     Surface Area:        2290.4685383427
     Dielectric Energy:     -0.0325482030
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 53
   prop. index: 1
        Van der Waals Correction:       -0.1248489166
# -----------------------------------------------------------
$ 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:    -3530.0961311373
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 54
   prop. index: 1
   Number of Alpha Electrons                181.0000241205 
   Number of Beta  Electrons                181.0000241205 
   Total number of  Electrons               362.0000482411 
   Exchange energy                         -253.7556354977 
   Correlation energy                       -12.6148784962 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3705139940 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0961311373 
# -----------------------------------------------------------
$ 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:               4429
     Surface Area:        2286.6225372208
     Dielectric Energy:     -0.0324601715
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 54
   prop. index: 1
        Van der Waals Correction:       -0.1249682353
# -----------------------------------------------------------
$ 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:    -3530.0546607100
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 55
   prop. index: 1
   Number of Alpha Electrons                181.0001173544 
   Number of Beta  Electrons                181.0001173544 
   Total number of  Electrons               362.0002347087 
   Exchange energy                         -253.7236001072 
   Correlation energy                       -12.6097938653 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3333939725 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0546607100 
# -----------------------------------------------------------
$ 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:               4427
     Surface Area:        2286.0288636498
     Dielectric Energy:     -0.0324090818
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 55
   prop. index: 1
        Van der Waals Correction:       -0.1246929211
# -----------------------------------------------------------
$ 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:    -3530.0826905037
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 56
   prop. index: 1
   Number of Alpha Electrons                181.0000567900 
   Number of Beta  Electrons                181.0000567900 
   Total number of  Electrons               362.0001135800 
   Exchange energy                         -253.7346850921 
   Correlation energy                       -12.6116798739 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3463649660 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0826905037 
# -----------------------------------------------------------
$ 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:               4432
     Surface Area:        2284.5454934741
     Dielectric Energy:     -0.0322865845
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 56
   prop. index: 1
        Van der Waals Correction:       -0.1249761736
# -----------------------------------------------------------
$ 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:    -3530.0929887743
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 57
   prop. index: 1
   Number of Alpha Electrons                181.0000079180 
   Number of Beta  Electrons                181.0000079180 
   Total number of  Electrons               362.0000158361 
   Exchange energy                         -253.7667748069 
   Correlation energy                       -12.6165200353 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3832948422 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0929887743 
# -----------------------------------------------------------
$ 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:               4439
     Surface Area:        2281.1593037619
     Dielectric Energy:     -0.0321654355
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 57
   prop. index: 1
        Van der Waals Correction:       -0.1250736931
# -----------------------------------------------------------
$ 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:    -3530.0952177674
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 58
   prop. index: 1
   Number of Alpha Electrons                180.9999931522 
   Number of Beta  Electrons                180.9999931522 
   Total number of  Electrons               361.9999863045 
   Exchange energy                         -253.7642212194 
   Correlation energy                       -12.6163712921 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3805925115 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0952177674 
# -----------------------------------------------------------
$ 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:               4446
     Surface Area:        2284.1810006300
     Dielectric Energy:     -0.0322850594
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 58
   prop. index: 1
        Van der Waals Correction:       -0.1248749463
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 59
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 59
   prop. index: 1
        SCF Energy:    -3530.0955299129
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 59
   prop. index: 1
   Number of Alpha Electrons                181.0000047601 
   Number of Beta  Electrons                181.0000047601 
   Total number of  Electrons               362.0000095203 
   Exchange energy                         -253.7655592948 
   Correlation energy                       -12.6167519779 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3823112727 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0955299129 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 59
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4436
     Surface Area:        2286.0857760830
     Dielectric Energy:     -0.0323591762
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 59
   prop. index: 1
        Van der Waals Correction:       -0.1248080646
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 60
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 60
   prop. index: 1
        SCF Energy:    -3530.0955385958
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 60
   prop. index: 1
   Number of Alpha Electrons                181.0000077363 
   Number of Beta  Electrons                181.0000077363 
   Total number of  Electrons               362.0000154725 
   Exchange energy                         -253.7538118234 
   Correlation energy                       -12.6151218928 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3689337163 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0955385958 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 60
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4443
     Surface Area:        2286.1721700588
     Dielectric Energy:     -0.0324117889
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 60
   prop. index: 1
        Van der Waals Correction:       -0.1249476812
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 61
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 61
   prop. index: 1
        SCF Energy:    -3530.0956314569
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 61
   prop. index: 1
   Number of Alpha Electrons                181.0000106582 
   Number of Beta  Electrons                181.0000106582 
   Total number of  Electrons               362.0000213163 
   Exchange energy                         -253.7613650483 
   Correlation energy                       -12.6159140798 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3772791281 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0956314569 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 61
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4441
     Surface Area:        2286.4931708458
     Dielectric Energy:     -0.0323864568
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 61
   prop. index: 1
        Van der Waals Correction:       -0.1248920054
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 62
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 62
   prop. index: 1
        SCF Energy:    -3530.0956548028
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 62
   prop. index: 1
   Number of Alpha Electrons                181.0000047812 
   Number of Beta  Electrons                181.0000047812 
   Total number of  Electrons               362.0000095624 
   Exchange energy                         -253.7601322027 
   Correlation energy                       -12.6159800327 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3761122354 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0956548028 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 62
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4437
     Surface Area:        2286.4663772377
     Dielectric Energy:     -0.0323487346
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 62
   prop. index: 1
        Van der Waals Correction:       -0.1248998289
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 63
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 63
   prop. index: 1
        SCF Energy:    -3530.0956832201
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 63
   prop. index: 1
   Number of Alpha Electrons                181.0000107882 
   Number of Beta  Electrons                181.0000107882 
   Total number of  Electrons               362.0000215765 
   Exchange energy                         -253.7604056161 
   Correlation energy                       -12.6160401882 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3764458043 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0956832201 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 63
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4436
     Surface Area:        2285.2978420572
     Dielectric Energy:     -0.0323341757
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 63
   prop. index: 1
        Van der Waals Correction:       -0.1249271091
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 64
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 64
   prop. index: 1
        SCF Energy:    -3530.0956933981
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 64
   prop. index: 1
   Number of Alpha Electrons                181.0000172001 
   Number of Beta  Electrons                181.0000172001 
   Total number of  Electrons               362.0000344003 
   Exchange energy                         -253.7601302078 
   Correlation energy                       -12.6158662941 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3759965020 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0956933981 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 64
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4439
     Surface Area:        2285.7577089240
     Dielectric Energy:     -0.0323459198
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 64
   prop. index: 1
        Van der Waals Correction:       -0.1249385498
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 65
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 65
   prop. index: 1
        SCF Energy:    -3530.0956760796
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 65
   prop. index: 1
   Number of Alpha Electrons                181.0000204322 
   Number of Beta  Electrons                181.0000204322 
   Total number of  Electrons               362.0000408644 
   Exchange energy                         -253.7578642933 
   Correlation energy                       -12.6156524320 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3735167253 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0956760796 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 65
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4446
     Surface Area:        2284.7151664886
     Dielectric Energy:     -0.0323336638
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 65
   prop. index: 1
        Van der Waals Correction:       -0.1250175966
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 66
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 66
   prop. index: 1
        SCF Energy:    -3530.0957079575
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 66
   prop. index: 1
   Number of Alpha Electrons                181.0000213832 
   Number of Beta  Electrons                181.0000213832 
   Total number of  Electrons               362.0000427665 
   Exchange energy                         -253.7569621408 
   Correlation energy                       -12.6156124704 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3725746112 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0957079575 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 66
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4444
     Surface Area:        2283.7476304933
     Dielectric Energy:     -0.0323058421
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 66
   prop. index: 1
        Van der Waals Correction:       -0.1250817024
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 67
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 67
   prop. index: 1
        SCF Energy:    -3530.0957473449
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 67
   prop. index: 1
   Number of Alpha Electrons                181.0000223525 
   Number of Beta  Electrons                181.0000223525 
   Total number of  Electrons               362.0000447050 
   Exchange energy                         -253.7564502076 
   Correlation energy                       -12.6156873519 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3721375596 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0957473449 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 67
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4441
     Surface Area:        2282.3806866545
     Dielectric Energy:     -0.0322677592
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 67
   prop. index: 1
        Van der Waals Correction:       -0.1251570849
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 68
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 68
   prop. index: 1
        SCF Energy:    -3530.0958892749
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 68
   prop. index: 1
   Number of Alpha Electrons                181.0000036008 
   Number of Beta  Electrons                181.0000036008 
   Total number of  Electrons               362.0000072017 
   Exchange energy                         -253.7582998715 
   Correlation energy                       -12.6161817211 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3744815926 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0958892749 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 68
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4436
     Surface Area:        2280.7835747701
     Dielectric Energy:     -0.0322305473
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 68
   prop. index: 1
        Van der Waals Correction:       -0.1251807670
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 69
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 69
   prop. index: 1
        SCF Energy:    -3530.0959321956
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 69
   prop. index: 1
   Number of Alpha Electrons                181.0000108094 
   Number of Beta  Electrons                181.0000108094 
   Total number of  Electrons               362.0000216188 
   Exchange energy                         -253.7580210248 
   Correlation energy                       -12.6163441387 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3743651635 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0959321956 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 69
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4434
     Surface Area:        2278.9363700174
     Dielectric Energy:     -0.0321996932
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 69
   prop. index: 1
        Van der Waals Correction:       -0.1252561989
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 70
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 70
   prop. index: 1
        SCF Energy:    -3530.0959192043
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 70
   prop. index: 1
   Number of Alpha Electrons                181.0000230872 
   Number of Beta  Electrons                181.0000230872 
   Total number of  Electrons               362.0000461743 
   Exchange energy                         -253.7582226030 
   Correlation energy                       -12.6166468346 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3748694376 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0959192043 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 70
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4434
     Surface Area:        2276.3006810427
     Dielectric Energy:     -0.0321549495
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 70
   prop. index: 1
        Van der Waals Correction:       -0.1253427915
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 71
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 71
   prop. index: 1
        SCF Energy:    -3530.0950367714
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 71
   prop. index: 1
   Number of Alpha Electrons                181.0000069383 
   Number of Beta  Electrons                181.0000069383 
   Total number of  Electrons               362.0000138766 
   Exchange energy                         -253.7494561795 
   Correlation energy                       -12.6156613558 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3651175353 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0950367714 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 71
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4429
     Surface Area:        2274.9355836280
     Dielectric Energy:     -0.0321307268
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 71
   prop. index: 1
        Van der Waals Correction:       -0.1254641185
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 72
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 72
   prop. index: 1
        SCF Energy:    -3530.0960471938
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 72
   prop. index: 1
   Number of Alpha Electrons                181.0000214167 
   Number of Beta  Electrons                181.0000214167 
   Total number of  Electrons               362.0000428335 
   Exchange energy                         -253.7569768485 
   Correlation energy                       -12.6167882760 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3737651245 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0960471938 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 72
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4429
     Surface Area:        2274.2995095026
     Dielectric Energy:     -0.0321248214
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 72
   prop. index: 1
        Van der Waals Correction:       -0.1253888671
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 73
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 73
   prop. index: 1
        SCF Energy:    -3530.0959941652
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 73
   prop. index: 1
   Number of Alpha Electrons                181.0000282778 
   Number of Beta  Electrons                181.0000282778 
   Total number of  Electrons               362.0000565555 
   Exchange energy                         -253.7579929398 
   Correlation energy                       -12.6167277432 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3747206829 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0959941652 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 73
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4431
     Surface Area:        2273.7447149009
     Dielectric Energy:     -0.0321256862
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 73
   prop. index: 1
        Van der Waals Correction:       -0.1254045087
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 74
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 74
   prop. index: 1
        SCF Energy:    -3530.0949762846
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 74
   prop. index: 1
   Number of Alpha Electrons                181.0000180383 
   Number of Beta  Electrons                181.0000180383 
   Total number of  Electrons               362.0000360766 
   Exchange energy                         -253.7507982807 
   Correlation energy                       -12.6158039017 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3666021824 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0949762846 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 74
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4429
     Surface Area:        2273.0415037661
     Dielectric Energy:     -0.0321222587
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 74
   prop. index: 1
        Van der Waals Correction:       -0.1255345326
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 75
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 75
   prop. index: 1
        SCF Energy:    -3530.0956502265
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 75
   prop. index: 1
   Number of Alpha Electrons                181.0000241154 
   Number of Beta  Electrons                181.0000241154 
   Total number of  Electrons               362.0000482308 
   Exchange energy                         -253.7502888455 
   Correlation energy                       -12.6161416812 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3664305267 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0956502265 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 75
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4431
     Surface Area:        2273.3213906175
     Dielectric Energy:     -0.0321438474
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 75
   prop. index: 1
        Van der Waals Correction:       -0.1253958217
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 76
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 76
   prop. index: 1
        SCF Energy:    -3530.0950071401
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 76
   prop. index: 1
   Number of Alpha Electrons                181.0000178986 
   Number of Beta  Electrons                181.0000178986 
   Total number of  Electrons               362.0000357972 
   Exchange energy                         -253.7493784994 
   Correlation energy                       -12.6154997091 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3648782085 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0950071401 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 76
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4440
     Surface Area:        2274.6745583295
     Dielectric Energy:     -0.0321270279
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 76
   prop. index: 1
        Van der Waals Correction:       -0.1255207632
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 77
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 77
   prop. index: 1
        SCF Energy:    -3530.0953683448
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 77
   prop. index: 1
   Number of Alpha Electrons                181.0000176846 
   Number of Beta  Electrons                181.0000176846 
   Total number of  Electrons               362.0000353693 
   Exchange energy                         -253.7513143888 
   Correlation energy                       -12.6157281674 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3670425562 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0953683448 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 77
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4436
     Surface Area:        2274.9624385820
     Dielectric Energy:     -0.0321225404
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 77
   prop. index: 1
        Van der Waals Correction:       -0.1254974937
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 78
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 78
   prop. index: 1
        SCF Energy:    -3530.0962631215
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 78
   prop. index: 1
   Number of Alpha Electrons                181.0000260762 
   Number of Beta  Electrons                181.0000260762 
   Total number of  Electrons               362.0000521525 
   Exchange energy                         -253.7562524598 
   Correlation energy                       -12.6167671201 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3730195799 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0962631215 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 78
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4439
     Surface Area:        2274.2366367637
     Dielectric Energy:     -0.0321088954
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 78
   prop. index: 1
        Van der Waals Correction:       -0.1254465210
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 79
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 79
   prop. index: 1
        SCF Energy:    -3530.0947255607
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 79
   prop. index: 1
   Number of Alpha Electrons                181.0000179140 
   Number of Beta  Electrons                181.0000179140 
   Total number of  Electrons               362.0000358281 
   Exchange energy                         -253.8201155788 
   Correlation energy                       -12.6219113014 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.4420268802 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0947255607 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 79
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4423
     Surface Area:        2275.0850751516
     Dielectric Energy:     -0.0320308055
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 79
   prop. index: 1
        Van der Waals Correction:       -0.1253127181
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 80
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 80
   prop. index: 1
        SCF Energy:    -3530.0948752613
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 80
   prop. index: 1
   Number of Alpha Electrons                181.0000182157 
   Number of Beta  Electrons                181.0000182157 
   Total number of  Electrons               362.0000364313 
   Exchange energy                         -253.8360621072 
   Correlation energy                       -12.6230142150 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.4590763223 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0948752613 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 80
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4424
     Surface Area:        2277.0510082004
     Dielectric Energy:     -0.0319752424
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 80
   prop. index: 1
        Van der Waals Correction:       -0.1252517151
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 81
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 81
   prop. index: 1
        SCF Energy:    -3530.0957070752
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 81
   prop. index: 1
   Number of Alpha Electrons                181.0000335231 
   Number of Beta  Electrons                181.0000335231 
   Total number of  Electrons               362.0000670461 
   Exchange energy                         -253.8165945585 
   Correlation energy                       -12.6215701286 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.4381646871 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0957070752 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 81
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4422
     Surface Area:        2275.8907986562
     Dielectric Energy:     -0.0320007319
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 81
   prop. index: 1
        Van der Waals Correction:       -0.1253965142
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 82
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 82
   prop. index: 1
        SCF Energy:    -3530.0962518192
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 82
   prop. index: 1
   Number of Alpha Electrons                181.0000466981 
   Number of Beta  Electrons                181.0000466981 
   Total number of  Electrons               362.0000933962 
   Exchange energy                         -253.7913167566 
   Correlation energy                       -12.6198192255 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.4111359821 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0962518192 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 82
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4417
     Surface Area:        2272.3152483741
     Dielectric Energy:     -0.0320432639
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 82
   prop. index: 1
        Van der Waals Correction:       -0.1255923134
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 83
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 83
   prop. index: 1
        SCF Energy:    -3530.0964502969
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 83
   prop. index: 1
   Number of Alpha Electrons                181.0000745254 
   Number of Beta  Electrons                181.0000745254 
   Total number of  Electrons               362.0001490507 
   Exchange energy                         -253.7608184268 
   Correlation energy                       -12.6182127382 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3790311650 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0964502969 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 83
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4429
     Surface Area:        2271.1092283443
     Dielectric Energy:     -0.0321561724
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 83
   prop. index: 1
        Van der Waals Correction:       -0.1255176126
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 84
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 84
   prop. index: 1
        SCF Energy:    -3530.0960056241
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 84
   prop. index: 1
   Number of Alpha Electrons                181.0000657052 
   Number of Beta  Electrons                181.0000657052 
   Total number of  Electrons               362.0001314104 
   Exchange energy                         -253.7181730255 
   Correlation energy                       -12.6134707332 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3316437587 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0960056241 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 84
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4426
     Surface Area:        2270.1732179807
     Dielectric Energy:     -0.0324137197
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 84
   prop. index: 1
        Van der Waals Correction:       -0.1258199019
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 85
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 85
   prop. index: 1
        SCF Energy:    -3530.0964065415
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 85
   prop. index: 1
   Number of Alpha Electrons                181.0000798516 
   Number of Beta  Electrons                181.0000798516 
   Total number of  Electrons               362.0001597033 
   Exchange energy                         -253.7303345693 
   Correlation energy                       -12.6148143236 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3451488929 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0964065415 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 85
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4427
     Surface Area:        2268.7790370808
     Dielectric Energy:     -0.0323779095
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 85
   prop. index: 1
        Van der Waals Correction:       -0.1258905531
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 86
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 86
   prop. index: 1
        SCF Energy:    -3530.0969284642
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 86
   prop. index: 1
   Number of Alpha Electrons                181.0000540687 
   Number of Beta  Electrons                181.0000540687 
   Total number of  Electrons               362.0001081375 
   Exchange energy                         -253.7519141273 
   Correlation energy                       -12.6166068015 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3685209289 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0969284642 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 86
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4436
     Surface Area:        2274.4983737105
     Dielectric Energy:     -0.0323035271
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 86
   prop. index: 1
        Van der Waals Correction:       -0.1256386129
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 87
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 87
   prop. index: 1
        SCF Energy:    -3530.0969621759
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 87
   prop. index: 1
   Number of Alpha Electrons                181.0000714959 
   Number of Beta  Electrons                181.0000714959 
   Total number of  Electrons               362.0001429918 
   Exchange energy                         -253.7581478675 
   Correlation energy                       -12.6171581301 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3753059977 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0969621759 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 87
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4435
     Surface Area:        2272.4656026020
     Dielectric Energy:     -0.0322768951
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 87
   prop. index: 1
        Van der Waals Correction:       -0.1257176441
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 88
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 88
   prop. index: 1
        SCF Energy:    -3530.0970346341
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 88
   prop. index: 1
   Number of Alpha Electrons                181.0000727676 
   Number of Beta  Electrons                181.0000727676 
   Total number of  Electrons               362.0001455352 
   Exchange energy                         -253.7545533190 
   Correlation energy                       -12.6168104095 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3713637285 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0970346341 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 88
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4436
     Surface Area:        2271.7573557800
     Dielectric Energy:     -0.0323460474
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 88
   prop. index: 1
        Van der Waals Correction:       -0.1258055585
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 89
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 89
   prop. index: 1
        SCF Energy:    -3530.0970750346
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 89
   prop. index: 1
   Number of Alpha Electrons                181.0000507918 
   Number of Beta  Electrons                181.0000507918 
   Total number of  Electrons               362.0001015837 
   Exchange energy                         -253.7513122716 
   Correlation energy                       -12.6165842305 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3678965021 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0970750346 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 89
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4437
     Surface Area:        2271.5216013069
     Dielectric Energy:     -0.0324547532
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 89
   prop. index: 1
        Van der Waals Correction:       -0.1259226772
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 90
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 90
   prop. index: 1
        SCF Energy:    -3530.0970738464
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 90
   prop. index: 1
   Number of Alpha Electrons                181.0000037691 
   Number of Beta  Electrons                181.0000037691 
   Total number of  Electrons               362.0000075382 
   Exchange energy                         -253.7545558840 
   Correlation energy                       -12.6169582229 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3715141068 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0970738464 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 90
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4440
     Surface Area:        2271.2173132621
     Dielectric Energy:     -0.0324941151
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 90
   prop. index: 1
        Van der Waals Correction:       -0.1260102776
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 91
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 91
   prop. index: 1
        SCF Energy:    -3530.0969936980
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 91
   prop. index: 1
   Number of Alpha Electrons                180.9999611037 
   Number of Beta  Electrons                180.9999611037 
   Total number of  Electrons               361.9999222074 
   Exchange energy                         -253.7555813060 
   Correlation energy                       -12.6170218516 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3726031576 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0969936980 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 91
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4433
     Surface Area:        2271.0081932359
     Dielectric Energy:     -0.0325501842
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 91
   prop. index: 1
        Van der Waals Correction:       -0.1261053102
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 92
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 92
   prop. index: 1
        SCF Energy:    -3530.0970965935
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 92
   prop. index: 1
   Number of Alpha Electrons                180.9999503582 
   Number of Beta  Electrons                180.9999503582 
   Total number of  Electrons               361.9999007165 
   Exchange energy                         -253.7571979644 
   Correlation energy                       -12.6168509518 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3740489162 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0970965935 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 92
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4427
     Surface Area:        2272.3592699776
     Dielectric Energy:     -0.0325292750
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 92
   prop. index: 1
        Van der Waals Correction:       -0.1260414551
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 93
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 93
   prop. index: 1
        SCF Energy:    -3530.0972655042
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 93
   prop. index: 1
   Number of Alpha Electrons                180.9999549316 
   Number of Beta  Electrons                180.9999549316 
   Total number of  Electrons               361.9999098632 
   Exchange energy                         -253.7550526148 
   Correlation energy                       -12.6163741921 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3714268069 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0972655042 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 93
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4427
     Surface Area:        2273.3993538275
     Dielectric Energy:     -0.0325060133
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 93
   prop. index: 1
        Van der Waals Correction:       -0.1260062905
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 94
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 94
   prop. index: 1
        SCF Energy:    -3530.0973575049
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 94
   prop. index: 1
   Number of Alpha Electrons                180.9999676238 
   Number of Beta  Electrons                180.9999676238 
   Total number of  Electrons               361.9999352475 
   Exchange energy                         -253.7568851718 
   Correlation energy                       -12.6163177025 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3732028744 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0973575049 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 94
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4432
     Surface Area:        2273.1336672857
     Dielectric Energy:     -0.0324622606
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 94
   prop. index: 1
        Van der Waals Correction:       -0.1260614089
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 95
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 95
   prop. index: 1
        SCF Energy:    -3530.0973861951
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 95
   prop. index: 1
   Number of Alpha Electrons                181.0000015097 
   Number of Beta  Electrons                181.0000015097 
   Total number of  Electrons               362.0000030195 
   Exchange energy                         -253.7564832358 
   Correlation energy                       -12.6164192802 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3729025159 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0973861951 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 95
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4428
     Surface Area:        2272.2417958947
     Dielectric Energy:     -0.0324539366
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 95
   prop. index: 1
        Van der Waals Correction:       -0.1261291128
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 96
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 96
   prop. index: 1
        SCF Energy:    -3530.0972864623
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 96
   prop. index: 1
   Number of Alpha Electrons                181.0000183704 
   Number of Beta  Electrons                181.0000183704 
   Total number of  Electrons               362.0000367408 
   Exchange energy                         -253.7586329891 
   Correlation energy                       -12.6167907431 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3754237322 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0972864623 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 96
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4423
     Surface Area:        2270.3886955378
     Dielectric Energy:     -0.0324387337
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 96
   prop. index: 1
        Van der Waals Correction:       -0.1262793343
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 97
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 97
   prop. index: 1
        SCF Energy:    -3530.0972910802
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 97
   prop. index: 1
   Number of Alpha Electrons                181.0000254743 
   Number of Beta  Electrons                181.0000254743 
   Total number of  Electrons               362.0000509487 
   Exchange energy                         -253.7598483624 
   Correlation energy                       -12.6170733914 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3769217539 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0972910802 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 97
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4420
     Surface Area:        2269.8240498365
     Dielectric Energy:     -0.0324563972
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 97
   prop. index: 1
        Van der Waals Correction:       -0.1263229949
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 98
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 98
   prop. index: 1
        SCF Energy:    -3530.0972258015
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 98
   prop. index: 1
   Number of Alpha Electrons                181.0000238842 
   Number of Beta  Electrons                181.0000238842 
   Total number of  Electrons               362.0000477684 
   Exchange energy                         -253.7635696050 
   Correlation energy                       -12.6177783198 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3813479248 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0972258015 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 98
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4414
     Surface Area:        2267.4805799802
     Dielectric Energy:     -0.0324442294
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 98
   prop. index: 1
        Van der Waals Correction:       -0.1264375308
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 99
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 99
   prop. index: 1
        SCF Energy:    -3530.0972806112
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 99
   prop. index: 1
   Number of Alpha Electrons                181.0000320317 
   Number of Beta  Electrons                181.0000320317 
   Total number of  Electrons               362.0000640634 
   Exchange energy                         -253.7636636144 
   Correlation energy                       -12.6178224577 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3814860721 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0972806112 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 99
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4412
     Surface Area:        2267.2690554325
     Dielectric Energy:     -0.0324518924
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 99
   prop. index: 1
        Van der Waals Correction:       -0.1264289450
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 100
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 100
   prop. index: 1
        SCF Energy:    -3530.0973857966
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 100
   prop. index: 1
   Number of Alpha Electrons                181.0000379901 
   Number of Beta  Electrons                181.0000379901 
   Total number of  Electrons               362.0000759801 
   Exchange energy                         -253.7615609602 
   Correlation energy                       -12.6175318915 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3790928517 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0973857966 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 100
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4413
     Surface Area:        2267.5361069487
     Dielectric Energy:     -0.0324589900
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 100
   prop. index: 1
        Van der Waals Correction:       -0.1263875394
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 101
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 101
   prop. index: 1
        SCF Energy:    -3530.0974148141
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 101
   prop. index: 1
   Number of Alpha Electrons                181.0000392625 
   Number of Beta  Electrons                181.0000392625 
   Total number of  Electrons               362.0000785250 
   Exchange energy                         -253.7614933066 
   Correlation energy                       -12.6175644209 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3790577275 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0974148141 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 101
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4412
     Surface Area:        2266.8584248900
     Dielectric Energy:     -0.0324458332
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 101
   prop. index: 1
        Van der Waals Correction:       -0.1264364864
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 102
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 102
   prop. index: 1
        SCF Energy:    -3530.0974221196
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 102
   prop. index: 1
   Number of Alpha Electrons                181.0000425315 
   Number of Beta  Electrons                181.0000425315 
   Total number of  Electrons               362.0000850631 
   Exchange energy                         -253.7617846550 
   Correlation energy                       -12.6176269127 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3794115677 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0974221196 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 102
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4409
     Surface Area:        2266.5366475941
     Dielectric Energy:     -0.0324308625
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 102
   prop. index: 1
        Van der Waals Correction:       -0.1264817306
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 103
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 103
   prop. index: 1
        SCF Energy:    -3530.0975235936
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 103
   prop. index: 1
   Number of Alpha Electrons                181.0000411573 
   Number of Beta  Electrons                181.0000411573 
   Total number of  Electrons               362.0000823146 
   Exchange energy                         -253.7611711108 
   Correlation energy                       -12.6174172198 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3785883306 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0975235936 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 103
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4412
     Surface Area:        2266.1556454196
     Dielectric Energy:     -0.0323902278
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 103
   prop. index: 1
        Van der Waals Correction:       -0.1264598596
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 104
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 104
   prop. index: 1
        SCF Energy:    -3530.0976148207
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 104
   prop. index: 1
   Number of Alpha Electrons                181.0000418468 
   Number of Beta  Electrons                181.0000418468 
   Total number of  Electrons               362.0000836936 
   Exchange energy                         -253.7626383470 
   Correlation energy                       -12.6176422368 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3802805838 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0976148207 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 104
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4422
     Surface Area:        2265.9487715224
     Dielectric Energy:     -0.0323841599
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 104
   prop. index: 1
        Van der Waals Correction:       -0.1265100472
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 105
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 105
   prop. index: 1
        SCF Energy:    -3530.0976802224
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 105
   prop. index: 1
   Number of Alpha Electrons                181.0000457726 
   Number of Beta  Electrons                181.0000457726 
   Total number of  Electrons               362.0000915451 
   Exchange energy                         -253.7633734988 
   Correlation energy                       -12.6179046916 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3812781904 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0976802224 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 105
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4424
     Surface Area:        2264.8867915088
     Dielectric Energy:     -0.0323965630
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 105
   prop. index: 1
        Van der Waals Correction:       -0.1265914897
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 106
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 106
   prop. index: 1
        SCF Energy:    -3530.0977192573
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 106
   prop. index: 1
   Number of Alpha Electrons                181.0000419392 
   Number of Beta  Electrons                181.0000419392 
   Total number of  Electrons               362.0000838783 
   Exchange energy                         -253.7640991528 
   Correlation energy                       -12.6182010374 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3823001902 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0977192573 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 106
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4422
     Surface Area:        2263.6619583592
     Dielectric Energy:     -0.0324145973
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 106
   prop. index: 1
        Van der Waals Correction:       -0.1266619275
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 107
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 107
   prop. index: 1
        SCF Energy:    -3530.0977663682
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 107
   prop. index: 1
   Number of Alpha Electrons                181.0000361267 
   Number of Beta  Electrons                181.0000361267 
   Total number of  Electrons               362.0000722533 
   Exchange energy                         -253.7637598413 
   Correlation energy                       -12.6183318485 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3820916898 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0977663682 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 107
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4423
     Surface Area:        2262.7989415133
     Dielectric Energy:     -0.0324408644
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 107
   prop. index: 1
        Van der Waals Correction:       -0.1266952825
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 108
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 108
   prop. index: 1
        SCF Energy:    -3530.0978807766
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 108
   prop. index: 1
   Number of Alpha Electrons                181.0000231931 
   Number of Beta  Electrons                181.0000231931 
   Total number of  Electrons               362.0000463862 
   Exchange energy                         -253.7637162720 
   Correlation energy                       -12.6184867739 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3822030459 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0978807766 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 108
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4414
     Surface Area:        2262.2936538438
     Dielectric Energy:     -0.0324965871
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 108
   prop. index: 1
        Van der Waals Correction:       -0.1266868864
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 109
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 109
   prop. index: 1
        SCF Energy:    -3530.0979173128
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 109
   prop. index: 1
   Number of Alpha Electrons                181.0000150200 
   Number of Beta  Electrons                181.0000150200 
   Total number of  Electrons               362.0000300401 
   Exchange energy                         -253.7634201720 
   Correlation energy                       -12.6184458273 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3818659993 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0979173128 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 109
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4410
     Surface Area:        2262.5214110051
     Dielectric Energy:     -0.0325328481
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 109
   prop. index: 1
        Van der Waals Correction:       -0.1266871624
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 110
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 110
   prop. index: 1
        SCF Energy:    -3530.0979429554
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 110
   prop. index: 1
   Number of Alpha Electrons                181.0000180647 
   Number of Beta  Electrons                181.0000180647 
   Total number of  Electrons               362.0000361295 
   Exchange energy                         -253.7606190252 
   Correlation energy                       -12.6181991776 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3788182028 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0979429554 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 110
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4406
     Surface Area:        2262.7229657787
     Dielectric Energy:     -0.0325508439
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 110
   prop. index: 1
        Van der Waals Correction:       -0.1266775434
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 111
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 111
   prop. index: 1
        SCF Energy:    -3530.0979725194
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 111
   prop. index: 1
   Number of Alpha Electrons                181.0000194315 
   Number of Beta  Electrons                181.0000194315 
   Total number of  Electrons               362.0000388630 
   Exchange energy                         -253.7608125400 
   Correlation energy                       -12.6181896882 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3790022282 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0979725194 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 111
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4410
     Surface Area:        2262.9610021931
     Dielectric Energy:     -0.0325539204
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 111
   prop. index: 1
        Van der Waals Correction:       -0.1266560332
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 112
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 112
   prop. index: 1
        SCF Energy:    -3530.0979682327
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 112
   prop. index: 1
   Number of Alpha Electrons                181.0000224938 
   Number of Beta  Electrons                181.0000224938 
   Total number of  Electrons               362.0000449876 
   Exchange energy                         -253.7609463534 
   Correlation energy                       -12.6181619246 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3791082780 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0979682327 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 112
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4411
     Surface Area:        2262.9837256366
     Dielectric Energy:     -0.0325511474
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 112
   prop. index: 1
        Van der Waals Correction:       -0.1266608908
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 113
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 113
   prop. index: 1
        SCF Energy:    -3530.0979650712
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 113
   prop. index: 1
   Number of Alpha Electrons                181.0000240074 
   Number of Beta  Electrons                181.0000240074 
   Total number of  Electrons               362.0000480148 
   Exchange energy                         -253.7609105688 
   Correlation energy                       -12.6181612223 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3790717911 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0979650712 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 113
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4414
     Surface Area:        2262.9308029091
     Dielectric Energy:     -0.0325535373
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 113
   prop. index: 1
        Van der Waals Correction:       -0.1266649007
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 114
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 114
   prop. index: 1
        SCF Energy:    -3530.0979660376
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 114
   prop. index: 1
   Number of Alpha Electrons                181.0000259154 
   Number of Beta  Electrons                181.0000259154 
   Total number of  Electrons               362.0000518309 
   Exchange energy                         -253.7610533627 
   Correlation energy                       -12.6181760125 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3792293751 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0979660376 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 114
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4414
     Surface Area:        2262.9252894931
     Dielectric Energy:     -0.0325568154
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 114
   prop. index: 1
        Van der Waals Correction:       -0.1266650040
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 115
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 115
   prop. index: 1
        SCF Energy:    -3530.0979706710
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 115
   prop. index: 1
   Number of Alpha Electrons                181.0000260887 
   Number of Beta  Electrons                181.0000260887 
   Total number of  Electrons               362.0000521774 
   Exchange energy                         -253.7611746552 
   Correlation energy                       -12.6181827745 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3793574296 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0979706710 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 115
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4414
     Surface Area:        2263.0095108366
     Dielectric Energy:     -0.0325574092
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 115
   prop. index: 1
        Van der Waals Correction:       -0.1266612819
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 116
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 116
   prop. index: 1
        SCF Energy:    -3530.0979714819
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 116
   prop. index: 1
   Number of Alpha Electrons                181.0000270440 
   Number of Beta  Electrons                181.0000270440 
   Total number of  Electrons               362.0000540880 
   Exchange energy                         -253.7611389445 
   Correlation energy                       -12.6181753054 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3793142499 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.0979714819 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 116
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4414
     Surface Area:        2263.0406329269
     Dielectric Energy:     -0.0325572736
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 116
   prop. index: 1
     Number of atoms                     : 79
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 89
  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     6.0335     6.0000    -0.0335     3.8070     3.8070     0.0000
  1   0     6.0461     6.0000    -0.0461     3.8335     3.8335    -0.0000
  2   0     6.0083     6.0000    -0.0083     3.8411     3.8411    -0.0000
  3   0     6.1193     6.0000    -0.1193     3.8975     3.8975     0.0000
  4   0     6.0052     6.0000    -0.0052     3.8461     3.8461    -0.0000
  5   0     6.0465     6.0000    -0.0465     3.8318     3.8318    -0.0000
  6   0     5.9986     6.0000     0.0014     3.8031     3.8031    -0.0000
  7   0     5.8988     6.0000     0.1012     3.9583     3.9583     0.0000
  8   0     6.0392     6.0000    -0.0392     3.7898     3.7898     0.0000
  9   0     6.0345     6.0000    -0.0345     3.7915     3.7915     0.0000
 10   0     5.9005     6.0000     0.0995     3.9598     3.9598     0.0000
 11   0     5.9955     6.0000     0.0045     3.8042     3.8042     0.0000
 12   0     5.8930     6.0000     0.1070     3.9518     3.9518     0.0000
 13   0     7.3663     7.0000    -0.3663     3.2353     3.2353     0.0000
 14   0     5.8901     6.0000     0.1099     3.9517     3.9517     0.0000
 15   0     6.0102     6.0000    -0.0102     3.8116     3.8116    -0.0000
 16   0     5.8846     6.0000     0.1154     3.9429     3.9429    -0.0000
 17   0     6.0445     6.0000    -0.0445     3.7930     3.7930     0.0000
 18   0     6.0363     6.0000    -0.0363     3.7904     3.7904     0.0000
 19   0     5.8913     6.0000     0.1087     3.9528     3.9528    -0.0000
 20   0     7.3681     7.0000    -0.3681     3.2367     3.2367    -0.0000
 21   0     6.0089     6.0000    -0.0089     3.8104     3.8104    -0.0000
 22   0     5.8847     6.0000     0.1153     3.9449     3.9449     0.0000
 23   0     6.0448     6.0000    -0.0448     3.7943     3.7943     0.0000
 24   0     6.0371     6.0000    -0.0371     3.7906     3.7906    -0.0000
 25   0     5.8961     6.0000     0.1039     3.9545     3.9545     0.0000
 26   0     7.3655     7.0000    -0.3655     3.2365     3.2365    -0.0000
 27   0     6.1226     6.0000    -0.1226     3.9013     3.9013     0.0000
 28   0     6.0032     6.0000    -0.0032     3.8447     3.8447     0.0000
 29   0     6.0469     6.0000    -0.0469     3.8318     3.8318    -0.0000
 30   0     6.0344     6.0000    -0.0344     3.8073     3.8073     0.0000
 31   0     6.0452     6.0000    -0.0452     3.8321     3.8321    -0.0000
 32   0     6.0075     6.0000    -0.0075     3.8406     3.8406    -0.0000
 33   0     6.1212     6.0000    -0.1212     3.9007     3.9007    -0.0000
 34   0     6.0047     6.0000    -0.0047     3.8457     3.8457     0.0000
 35   0     6.0466     6.0000    -0.0466     3.8321     3.8321     0.0000
 36   0     6.0335     6.0000    -0.0335     3.8067     3.8067    -0.0000
 37   0     6.0465     6.0000    -0.0465     3.8326     3.8326     0.0000
 38   0     6.0062     6.0000    -0.0062     3.8408     3.8408    -0.0000
 39   0     6.0352     6.0000    -0.0352     3.7884     3.7884     0.0000
 40   0     6.0429     6.0000    -0.0429     3.7932     3.7932    -0.0000
 41   0     6.1264     6.0000    -0.1264     3.9028     3.9028     0.0000
 42   0     6.0037     6.0000    -0.0037     3.8441     3.8441    -0.0000
 43   0     6.0469     6.0000    -0.0469     3.8314     3.8314    -0.0000
 44   0     6.0334     6.0000    -0.0334     3.8068     3.8068     0.0000
 45   0     6.0461     6.0000    -0.0461     3.8322     3.8322     0.0000
 46   0     6.0039     6.0000    -0.0039     3.8396     3.8396    -0.0000
 47   0     7.3611     7.0000    -0.3611     3.2332     3.2332    -0.0000
 48   0     0.9487     1.0000     0.0513     0.9802     0.9802    -0.0000
 49   0     0.9499     1.0000     0.0501     0.9803     0.9803    -0.0000
 50   0     0.9560     1.0000     0.0440     0.9906     0.9906     0.0000
 51   0     0.9595     1.0000     0.0405     0.9911     0.9911    -0.0000
 52   0     0.9497     1.0000     0.0503     0.9802     0.9802    -0.0000
 53   0     0.9469     1.0000     0.0531     0.9954     0.9954    -0.0000
 54   0     0.9462     1.0000     0.0538     0.9987     0.9987    -0.0000
 55   0     0.9467     1.0000     0.0533     0.9956     0.9956    -0.0000
 56   0    27.3947    28.0000     0.6053     2.7386     2.7386     0.0000
 57   0     0.9460     1.0000     0.0540     0.9985     0.9985     0.0000
 58   0     0.9465     1.0000     0.0535     0.9956     0.9956    -0.0000
 59   0     0.9597     1.0000     0.0403     0.9909     0.9909    -0.0000
 60   0     0.9494     1.0000     0.0506     0.9802     0.9802    -0.0000
 61   0     0.9486     1.0000     0.0514     0.9802     0.9802    -0.0000
 62   0     0.9498     1.0000     0.0502     0.9803     0.9803    -0.0000
 63   0     0.9555     1.0000     0.0445     0.9904     0.9904    -0.0000
 64   0     0.9596     1.0000     0.0404     0.9909     0.9909    -0.0000
 65   0     0.9496     1.0000     0.0504     0.9802     0.9802    -0.0000
 66   0     0.9487     1.0000     0.0513     0.9802     0.9802     0.0000
 67   0     0.9498     1.0000     0.0502     0.9803     0.9803    -0.0000
 68   0     0.9558     1.0000     0.0442     0.9905     0.9905    -0.0000
 69   0     0.9464     1.0000     0.0536     0.9955     0.9955     0.0000
 70   0     0.9458     1.0000     0.0542     0.9982     0.9982     0.0000
 71   0     0.9602     1.0000     0.0398     0.9912     0.9912     0.0000
 72   0     0.9496     1.0000     0.0504     0.9801     0.9801     0.0000
 73   0     0.9488     1.0000     0.0512     0.9803     0.9803     0.0000
 74   0     0.9498     1.0000     0.0502     0.9803     0.9803     0.0000
 75   0     0.9566     1.0000     0.0434     0.9915     0.9915     0.0000
 76   0     0.9466     1.0000     0.0534     0.9988     0.9988    -0.0000
 77   0     5.9582     6.0000     0.0418     2.6165     2.6165    -0.0000
 78   0     8.0550     8.0000    -0.0550     2.5215     2.5215    -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                1.376482
                0             6               5            6                1.377242
                0             6              48            1                0.990959
                1             6               2            6                1.377789
                1             6              49            1                0.988668
                2             6               3            6                1.369232
                2             6              50            1                0.992079
                3             6               4            6                1.378778
                3             6               6            6                0.988793
                4             6               5            6                1.377501
                4             6              51            1                0.993169
                5             6              52            1                0.988509
                6             6               7            6                1.341192
                6             6              25            6                1.314250
                7             6               8            6                1.170751
                7             6              47            7                1.225538
                8             6               9            6                1.523740
                8             6              76            1                0.989784
                9             6              10            6                1.170079
                9             6              53            1                0.990498
               10             6              11            6                1.318674
               10             6              47            7                1.241741
               11             6              12            6                1.338992
               11             6              41            6                0.988231
               12             6              13            7                1.228563
               12             6              40            6                1.168673
               13             7              14            6                1.243077
               13             7              56           28                0.588139
               14             6              15            6                1.320986
               14             6              39            6                1.168946
               15             6              16            6                1.336711
               15             6              33            6                0.989281
               16             6              17            6                1.168425
               16             6              20            7                1.232189
               17             6              18            6                1.527659
               17             6              54            1                0.989825
               18             6              19            6                1.169676
               18             6              55            1                0.990668
               19             6              20            7                1.245703
               19             6              21            6                1.318902
               20             7              56           28                0.587569
               21             6              22            6                1.338781
               21             6              27            6                0.989263
               22             6              23            6                1.168529
               22             6              26            7                1.230135
               23             6              24            6                1.528505
               23             6              57            1                0.989498
               24             6              25            6                1.169152
               24             6              58            1                0.991010
               25             6              26            7                1.250223
               26             7              56           28                0.585726
               27             6              28            6                1.380303
               27             6              32            6                1.370171
               28             6              29            6                1.376726
               28             6              59            1                0.993410
               29             6              30            6                1.378090
               29             6              60            1                0.988496
               30             6              31            6                1.376361
               30             6              61            1                0.990941
               31             6              32            6                1.377243
               31             6              62            1                0.988633
               32             6              63            1                0.991930
               33             6              34            6                1.379493
               33             6              38            6                1.370721
               34             6              35            6                1.377763
               34             6              64            1                0.993355
               35             6              36            6                1.377415
               35             6              65            1                0.988409
               36             6              37            6                1.376492
               36             6              66            1                0.991074
               37             6              38            6                1.377324
               37             6              67            1                0.988625
               38             6              68            1                0.991877
               39             6              40            6                1.527764
               39             6              69            1                0.990757
               40             6              70            1                0.989656
               41             6              42            6                1.380586
               41             6              46            6                1.370451
               42             6              43            6                1.376231
               42             6              71            1                0.993910
               43             6              44            6                1.378038
               43             6              72            1                0.988464
               44             6              45            6                1.376121
               44             6              73            1                0.990986
               45             6              46            6                1.377773
               45             6              74            1                0.988667
               46             6              75            1                0.991413
               47             7              56           28                0.591450
               77             6              78            8                2.491019
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 116
   prop. index: 1
        Van der Waals Correction:       -0.1266600507
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 116
   prop. index: 1
       Filename                          : /scratch/jalbertsma/NiTPP-LS-CO-OPT/NiTPP-LS-CO-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) :        0.0941266639
        Electronic Contribution:
                  0    
      0      -0.242349
      1       1.535728
      2       1.772359
        Nuclear Contribution:
                  0    
      0       0.258269
      1      -1.502454
      2      -1.769090
        Total Dipole moment:
                  0    
      0       0.015920
      1       0.033275
      2       0.003269
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    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 Ni     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
              77 C      6.555774425369    0.407477430698    1.541052792942
              78 O      6.670508811073    0.415054550849    2.660247156554
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     2 
    Coordinates:
               0 C     -1.344302143351   -0.142255019513    0.212594011000
               1 C     -0.815717454645    0.491576534364   -0.912156013255
               2 C      0.564485933168    0.600738999932   -1.071195773875
               3 C      1.437906187741    0.074439930588   -0.108985121797
               4 C      0.896317352820   -0.561340519525    1.017207639968
               5 C     -0.483946672161   -0.666761290978    1.177504133163
               6 C      2.911759444392    0.178583124616   -0.282255102208
               7 C      3.490639458764    1.451824014652   -0.299782013806
               8 C      2.749238446548    2.670652817457   -0.098816851922
               9 C      3.640372924486    3.693150546978   -0.204319981160
              10 C      4.925818948538    3.097905972979   -0.467298462353
              11 C      6.100247963588    3.835606595017   -0.647361915447
              12 C      7.359399080867    3.257897210340   -0.838150076569
              13 N      7.650470617998    1.923094046411   -0.801976795409
              14 C      8.997068437184    1.813059102104   -1.008648580557
              15 C      9.737305610678    0.626655633303   -1.029900455302
              16 C      9.168512061703   -0.646776447211   -0.924160463198
              17 C      9.935692872897   -1.866120355366   -0.893961756164
              18 C      9.043086714985   -2.888536335635   -0.802081779599
              19 C      7.731521147927   -2.293009296199   -0.775524093804
              20 N      7.833698316960   -0.931120057405   -0.843082878184
              21 C      6.545573401983   -3.029739350794   -0.697163546253
              22 C      5.275093648621   -2.450808509668   -0.617267270399
              23 C      4.049209163288   -3.207899153445   -0.639902105594
              24 C      3.032944799005   -2.311130379994   -0.524081078679
              25 C      3.638917258198   -1.006905078040   -0.430246818055
              26 N      4.998146463404   -1.116015003350   -0.518966729080
              27 C      6.637654179060   -4.514938117121   -0.707375913824
              28 C      7.126851025771   -5.193357196810   -1.832491902969
              29 C      7.210264249352   -6.584527792112   -1.840971275476
              30 C      6.809956983414   -7.318033377007   -0.723768403703
              31 C      6.322803968048   -6.652413974593    0.401347850360
              32 C      6.234844326402   -5.261518174559    0.408815261869
              33 C     11.213283769654    0.725292411507   -1.190488003156
              34 C     11.998608368321    1.344138785215   -0.207891723443
              35 C     13.381363085501    1.433741734815   -0.357468882984
              36 C     13.999279116153    0.909993519996   -1.493177061158
              37 C     13.226503886677    0.294961593960   -2.478455985378
              38 C     11.844195354736    0.201617189266   -2.327810916545
              39 C      9.569952364453    3.117421264014   -1.225846084322
              40 C      8.552837958681    4.014657470597   -1.120298377892
              41 C      6.003914246368    5.320542637613   -0.648049083200
              42 C      5.284921900110    5.987348933742   -1.650137810909
              43 C      5.198104809063    7.378256357850   -1.654431131231
              44 C      5.825339251936    8.122388875213   -0.654832134575
              45 C      6.541742367665    7.468362839529    0.347829598699
              46 C      6.633112759000    6.077584989608    0.350065181315
              47 N      4.811028924697    1.736380328804   -0.513967971819
              48 H     -2.426543479620   -0.227669145795    0.337124424940
              49 H     -1.482379409930    0.900737816664   -1.675234141012
              50 H      0.975602390823    1.090392691943   -1.957337789269
              51 H      1.567515872960   -0.970158684277    1.776560625285
              52 H     -0.889266249553   -1.160757361824    2.063971878678
              53 H      3.446002368707    4.757982335939   -0.100664659166
              54 H     11.020442019054   -1.932234513136   -0.927558168693
              55 H      9.255673468340   -3.953466511649   -0.746384602923
              56 Ni     6.346883295207    0.403085665407   -0.452768302919
              57 H      3.975318637774   -4.287318567081   -0.749265482278
              58 H      1.964540682327   -2.513238141249   -0.521510542471
              59 H      7.435842860413   -4.621507629862   -2.710898426798
              60 H      7.587657509905   -7.098713447892   -2.728263136138
              61 H      6.877098392157   -8.408646457168   -0.730157338778
              62 H      6.010989841633   -7.219220584172    1.282067216424
              63 H      5.857836208450   -4.742054457407    1.293241223503
              64 H     11.517932621794    1.749413908644    0.685882685928
              65 H     13.980022199144    1.912828397446    0.421122413257
              66 H     15.083320389828    0.981081344371   -1.610653637740
              67 H     13.702012848338   -0.113145304583   -3.373708232135
              68 H     11.240411197928   -0.275316759219   -3.103785436118
              69 H     10.614699326728    3.319363528564   -1.450166138633
              70 H      8.602655095862    5.094184887446   -1.240901471675
              71 H      4.797916945750    5.405713405622   -2.436723933626
              72 H      4.639366928959    7.883540134474   -2.446028561882
              73 H      5.755701897740    9.212882825169   -0.657317944928
              74 H      7.031934965459    8.044452256021    1.136474237238
              75 H      7.191106876697    5.566844067581    1.138667049918
              76 H      1.683585023264    2.735850513683    0.107311513504
              77 C      6.558273481085    0.407094526399    1.559507479210
              78 O      6.673903912132    0.414643228795    2.683915848178
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     3 
    Coordinates:
               0 C     -1.330193554374   -0.151388073986    0.222187104296
               1 C     -0.806525386711    0.480816045859   -0.905763627333
               2 C      0.572843692499    0.593952338613   -1.068568371706
               3 C      1.449559614016    0.073237734733   -0.106540343772
               4 C      0.913450750365   -0.561591947673    1.022545465504
               5 C     -0.466060622907   -0.670749151111    1.186421198007
               6 C      2.922555430220    0.179907295734   -0.283789020624
               7 C      3.514842348200    1.437036122779   -0.296196423952
               8 C      2.775685967536    2.651893636712   -0.085966569765
               9 C      3.664444192298    3.671909479423   -0.193660860048
              10 C      4.944307466739    3.076849115099   -0.466418619913
              11 C      6.100344065742    3.824720657042   -0.653279237428
              12 C      7.341375908494    3.232497693456   -0.851113791190
              13 N      7.623274708729    1.892887394793   -0.807934262170
              14 C      8.973089813901    1.792878720558   -1.018172874626
              15 C      9.726264529215    0.625434164612   -1.029724488844
              16 C      9.145492047296   -0.631841325737   -0.915723634022
              17 C      9.912477336916   -1.847223049375   -0.875130407846
              18 C      9.021721016846   -2.867080446983   -0.785205545731
              19 C      7.713491562466   -2.271698612831   -0.769877797413
              20 N      7.805371843518   -0.906197668861   -0.838668177707
              21 C      6.544087126163   -3.018658549432   -0.702121123195
              22 C      5.289793757544   -2.425200133586   -0.633331738405
              23 C      4.066862577176   -3.180308630612   -0.670039060020
              24 C      3.053360297367   -2.285643270346   -0.552567150605
              25 C      3.660175523066   -0.986540062944   -0.444425078800
              26 N      5.023318637579   -1.085595522123   -0.530337939981
              27 C      6.633925766777   -4.503729059856   -0.711095200593
              28 C      7.120434198742   -5.183786472819   -1.836170696576
              29 C      7.200927262797   -6.575062636972   -1.842931726089
              30 C      6.800352629509   -7.306212423050   -0.724297985194
              31 C      6.315451199693   -6.638472952346    0.400476637452
              32 C      6.230214147210   -5.247449137881    0.406437131690
              33 C     11.202240904883    0.726540020998   -1.186620193541
              34 C     11.982899446559    1.345388433633   -0.200621184736
              35 C     13.365791574440    1.438171047836   -0.346494385412
              36 C     13.987571354224    0.918073978164   -1.481719775928
              37 C     13.218822082764    0.303906103856   -2.470656061731
              38 C     11.836395089505    0.207227518563   -2.323941268892
              39 C      9.543779200237    3.092121692781   -1.249546527936
              40 C      8.529012682878    3.987270523880   -1.146298719278
              41 C      6.006673882702    5.309610827228   -0.652693622381
              42 C      5.293310916487    5.978782530297   -1.657000826990
              43 C      5.210030654637    7.369840409698   -1.659695023837
              44 C      5.835020126915    8.110962460354   -0.656480217418
              45 C      6.546056756045    7.454063866024    0.348067239999
              46 C      6.634275442958    6.063137430260    0.348770388342
              47 N      4.839482944020    1.711730169128   -0.515559515595
              48 H     -2.411851760728   -0.239900355773    0.349568289849
              49 H     -1.476349436629    0.885512523253   -1.668423068380
              50 H      0.980418972925    1.081822489146   -1.957273164655
              51 H      1.587928120537   -0.966611690483    1.781004457122
              52 H     -0.867716574339   -1.163832649382    2.075037875788
              53 H      3.475066976325    4.737029636027   -0.087144846454
              54 H     10.997304480159   -1.909141835575   -0.902876030337
              55 H      9.230050007266   -3.932277803007   -0.724799590904
              56 Ni     6.344959090579    0.403183347935   -0.469893893295
              57 H      3.996779550796   -4.258768637334   -0.788505347968
              58 H      1.984217354944   -2.482441245920   -0.556791567105
              59 H      7.429365273804   -4.613553929613   -2.715604311734
              60 H      7.576299737130   -7.091120593295   -2.729967092609
              61 H      6.865323589849   -8.396963673309   -0.729434267315
              62 H      6.003146633252   -7.203628176423    1.282057783433
              63 H      5.854818772025   -4.725981241025    1.290342610400
              64 H     11.498786644781    1.747936877518    0.692502684709
              65 H     13.961420101536    1.916989123063    0.434550781969
              66 H     15.071758673698    0.991724301429   -1.596230183720
              67 H     13.697524061551   -0.100870101450   -3.365693145646
              68 H     11.235436708638   -0.268590697203   -3.102735897666
              69 H     10.587835593258    3.288690643472   -1.480640129209
              70 H      8.573206427343    5.065837707085   -1.275111941132
              71 H      4.808412017321    5.399334521005   -2.446446130395
              72 H      4.655762966205    7.877544319756   -2.452854030565
              73 H      5.768009318848    9.201620060501   -0.657771524554
              74 H      7.034707039499    8.027927797601    1.139255706436
              75 H      7.188267079598    5.549889092464    1.138538699396
              76 H      1.711192218546    2.712832314291    0.125675014621
              77 C      6.562711549092    0.406515872142    1.599645788191
              78 O      6.679210898311    0.414185719514    2.728624383660
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     4 
    Coordinates:
               0 C     -1.327354762276   -0.151185484689    0.232980943630
               1 C     -0.806295368718    0.483559073346   -0.894757783701
               2 C      0.572763488922    0.596770330300   -1.060590136299
               3 C      1.451197046825    0.073417981362   -0.101824946493
               4 C      0.918061990912   -0.563302622950    1.027419135970
               5 C     -0.461131071044   -0.672652644166    1.194218140750
               6 C      2.923209917768    0.180359690407   -0.281915763085
               7 C      3.521481354260    1.434946912220   -0.288162565020
               8 C      2.782011275440    2.648465003795   -0.073609229315
               9 C      3.670248209493    3.668394905221   -0.183980244588
              10 C      4.948075238569    3.072089698787   -0.461891626462
              11 C      6.099797751100    3.824641777681   -0.657975182132
              12 C      7.337285887480    3.226510700449   -0.862773950675
              13 N      7.614436909782    1.883881379882   -0.815377877955
              14 C      8.966737087834    1.789318457197   -1.026009398851
              15 C      9.726283113477    0.625387636520   -1.028260539678
              16 C      9.140968013126   -0.629339277523   -0.907397184520
              17 C      9.909201832266   -1.843383990430   -0.862625433195
              18 C      9.018343096765   -2.863086250936   -0.774786256781
              19 C      7.710954054447   -2.266456197557   -0.765399210078
              20 N      7.797562061191   -0.898689328067   -0.835459623116
              21 C      6.543713457357   -3.018139965683   -0.707291200538
              22 C      5.291396240415   -2.418695792135   -0.645995748329
              23 C      4.069201148821   -3.174414847571   -0.687379990458
              24 C      3.056184996186   -2.279959437023   -0.567464275166
              25 C      3.664908262452   -0.982441932824   -0.453594063306
              26 N      5.030535923182   -1.076065682887   -0.539803836788
              27 C      6.633234504625   -4.502593106023   -0.717062520772
              28 C      7.121761509797   -5.181749956187   -1.841613698663
              29 C      7.202183072794   -6.573086673616   -1.848837593326
              30 C      6.799631675492   -7.304652758979   -0.731179348358
              31 C      6.313201409717   -6.637440258162    0.393259987594
              32 C      6.228099722170   -5.246366136502    0.399748887401
              33 C     11.201938002526    0.726396463122   -1.181900398291
              34 C     11.979803207474    1.346574718636   -0.194738178374
              35 C     13.363123124323    1.438854226911   -0.337308929940
              36 C     13.987607629327    0.916487975851   -1.470019638161
              37 C     13.221397511953    0.300120967429   -2.459569353278
              38 C     11.838524017396    0.203998096041   -2.316226901235
              39 C      9.538016052927    3.087070853265   -1.263167693599
              40 C      8.523207089381    3.981984992001   -1.162137613561
              41 C      6.005935999898    5.308872677297   -0.658533779381
              42 C      5.289734236081    5.976592388082   -1.661518480543
              43 C      5.205811495067    7.367659565360   -1.664871418646
              44 C      5.833024864657    8.109630499490   -0.663661648620
              45 C      6.546464794830    7.453761274337    0.339873124570
              46 C      6.635014434274    6.062809661359    0.341481460603
              47 N      4.848224999397    1.704745413805   -0.513195657974
              48 H     -2.408735521254   -0.239740669926    0.362714309034
              49 H     -1.477881897792    0.890467292936   -1.654685649318
              50 H      0.978552852757    1.087529422828   -1.948547075174
              51 H      1.594394672011   -0.970575089114    1.783018611442
              52 H     -0.860847996986   -1.167773381894    2.082577685204
              53 H      3.483778895135    4.734167441940   -0.077821223200
              54 H     10.994360372530   -1.902475918388   -0.887828490492
              55 H      9.223731989873   -3.928876530982   -0.713390630672
              56 Ni     6.343366213387    0.403394397365   -0.486038149881
              57 H      4.001599390099   -4.252676120976   -0.809153605890
              58 H      1.986463313052   -2.473627966082   -0.572306312136
              59 H      7.432972356670   -4.610940160928   -2.719892624994
              60 H      7.579257367763   -7.088810359626   -2.735349480939
              61 H      6.864548068452   -8.395409325436   -0.736704236252
              62 H      5.999348790642   -7.203024445321    1.274019170218
              63 H      5.850886916763   -4.725135751629    1.283022138551
              64 H     11.493222295131    1.751422283140    0.696016231764
              65 H     13.956875572534    1.919285714211    0.444173987438
              66 H     15.072110110534    0.989619943311   -1.581862584736
              67 H     13.702440375072   -0.107086854465   -3.352250374779
              68 H     11.239426062705   -0.274397537567   -3.094908436049
              69 H     10.582476708538    3.280528873093   -1.495072909847
              70 H      8.564237185889    5.060384451403   -1.293514082989
              71 H      4.802373652312    5.396181422217   -2.448773065247
              72 H      4.649161027077    7.874638022715   -2.456832174237
              73 H      5.765589288224    9.200260241982   -0.665546650254
              74 H      7.036817933427    8.028400944311    1.129444030163
              75 H      7.191316874270    5.550122656162    1.130003881601
              76 H      1.717779499318    2.706530981168    0.140598138846
              77 C      6.565052503634    0.405887937412    1.617785009427
              78 O      6.681689618094    0.413439109896    2.745125802135
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     5 
    Coordinates:
               0 C     -1.323056576333   -0.154913651243    0.261275601276
               1 C     -0.809430111740    0.489468796026   -0.864406452509
               2 C      0.568653721369    0.604824265981   -1.037863999064
               3 C      1.452706353903    0.073826170392   -0.088772110274
               4 C      0.927424815243   -0.572749224691    1.038409891068
               5 C     -0.450784980585   -0.684003186523    1.212869154508
               6 C      2.922286728020    0.181563168135   -0.277264016264
               7 C      3.529636683403    1.435364983051   -0.266941439173
               8 C      2.792598277689    2.646310059058   -0.032426304261
               9 C      3.680650355386    3.666982724006   -0.150217971530
              10 C      4.952219562989    3.068872526780   -0.450782891901
              11 C      6.099507848888    3.827155827857   -0.672102052766
              12 C      7.333945440119    3.221087545814   -0.893081147524
              13 N      7.603664301286    1.873878102193   -0.836836050649
              14 C      8.960008175783    1.786993739907   -1.046438156384
              15 C      9.728498474119    0.625185190095   -1.026031221503
              16 C      9.137929224486   -0.628829320848   -0.887974682996
              17 C      9.908044859382   -1.840510496786   -0.823293369457
              18 C      9.015479305901   -2.860764571614   -0.742881454494
              19 C      7.709439505533   -2.261941894459   -0.755768637434
              20 N      7.789345178695   -0.890712157804   -0.827445056807
              21 C      6.541090238490   -3.019340165489   -0.722094775995
              22 C      5.288352469852   -2.411896569640   -0.676829684116
              23 C      4.067024548580   -3.168361047943   -0.726841640485
              24 C      3.054386222110   -2.273222877799   -0.599531746260
              25 C      3.667467682197   -0.978862794866   -0.474393075512
              26 N      5.036737146250   -1.064699499372   -0.563099076275
              27 C      6.629878469434   -4.502439313527   -0.734771297345
              28 C      7.127747794826   -5.178517500174   -1.856861693966
              29 C      7.207759598514   -6.570009599570   -1.866683501998
              30 C      6.795643601577   -7.303983165707   -0.754101673739
              31 C      6.300183707354   -6.639418125746    0.367987262687
              32 C      6.215375297120   -5.248229923495    0.377104443016
              33 C     11.203631104692    0.726281177334   -1.170288190075
              34 C     11.973270078387    1.355983680523   -0.182902914624
              35 C     13.357651267613    1.447901401742   -0.316249361423
              36 C     13.990550131155    0.915854702800   -1.439774950357
              37 C     13.232118706896    0.290276761904   -2.429550872293
              38 C     11.848166549602    0.194440406668   -2.295495115670
              39 C      9.533113719850    3.081669291282   -1.295144811763
              40 C      8.517083469020    3.977257082992   -1.201316761364
              41 C      6.005083424916    5.309952189258   -0.676236143125
              42 C      5.280760161927    5.973727132840   -1.675711614311
              43 C      5.195562407672    7.364828425300   -1.682086337115
              44 C      5.829423923098    8.109841809301   -0.687349372510
              45 C      6.550764510245    7.457443458507    0.312831017769
              46 C      6.640777558425    6.066477069556    0.317447754315
              47 N      4.858939301385    1.698116999462   -0.504487217923
              48 H     -2.403587797981   -0.245256575084    0.396836818000
              49 H     -1.486054251054    0.902420858243   -1.616578600190
              50 H      0.969054943669    1.103973923006   -1.923567331962
              51 H      1.608832997756   -0.987155899232    1.785488103973
              52 H     -0.844952004037   -1.187083326238    2.099251979194
              53 H      3.501776850627    4.733543246805   -0.038180593444
              54 H     10.993799899589   -1.893943128745   -0.834862135716
              55 H      9.214384381101   -3.927432389001   -0.674005800179
              56 Ni     6.339137790155    0.404019567474   -0.527729765986
              57 H      4.004080683516   -4.246224652860   -0.855081555634
              58 H      1.983409737920   -2.460248494029   -0.603214533394
              59 H      7.447603736233   -4.605371048452   -2.730501037438
              60 H      7.592353493446   -7.083908141422   -2.751038400918
              61 H      6.860218312251   -8.394760946392   -0.761723514309
              62 H      5.978781907295   -7.207172917183    1.244637177584
              63 H      5.830261184819   -4.728770888784    1.257980478064
              64 H     11.479495816340    1.769077904157    0.700066006807
              65 H     13.945543625826    1.935813612347    0.465042501617
              66 H     15.075796480219    0.988759516295   -1.544378091449
              67 H     13.720132344280   -0.124658548535   -3.314876154202
              68 H     11.254865187857   -0.292135832574   -3.073526028774
              69 H     10.579008329181    3.268341117358   -1.526532240035
              70 H      8.552118829689    5.055217462966   -1.338333775602
              71 H      4.787206903765    5.390425663777   -2.456939358837
              72 H      4.632354287292    7.869344073043   -2.470993259556
              73 H      5.760965762557    9.200407198454   -0.691651997859
              74 H      7.046349154494    8.034789607106    1.097153733238
              75 H      7.203815730987    5.556049484068    1.102618802992
              76 H      1.730846790975    2.698375754865    0.195550490073
              77 C      6.570090720952    0.404645880516    1.654055142923
              78 O      6.687078935559    0.412070316587    2.776570659614
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     6 
    Coordinates:
               0 C     -1.316886276992   -0.151612782570    0.301608815675
               1 C     -0.811183587561    0.512165901084   -0.816340112042
               2 C      0.565792166824    0.627518106158   -0.999196664411
               3 C      1.456197326583    0.076411143131   -0.067696188094
               4 C      0.938912083131   -0.588865367079    1.052367023947
               5 C     -0.438155311830   -0.699800645774    1.236347937269
               6 C      2.923487803377    0.183096589953   -0.267123564666
               7 C      3.537500149919    1.436532942081   -0.235835896082
               8 C      2.806143882057    2.645076887321    0.025285930585
               9 C      3.693622316043    3.666831097814   -0.103983220581
              10 C      4.956766427169    3.068148699761   -0.435928397023
              11 C      6.099230942293    3.828308831845   -0.691787289147
              12 C      7.331129856438    3.218906599422   -0.934648892141
              13 N      7.596968297328    1.869443491941   -0.867706209169
              14 C      8.955989664270    1.786182642319   -1.073885969546
              15 C      9.729151540157    0.624859730899   -1.021794663324
              16 C      9.136889249471   -0.629078387296   -0.863011392180
              17 C      9.907304154791   -1.838567498944   -0.772339585881
              18 C      9.012547443245   -2.859548177860   -0.700863622315
              19 C      7.707922141622   -2.259883815472   -0.745233228044
              20 N      7.785052368656   -0.886924194744   -0.820425834701
              21 C      6.536806745796   -3.019212698246   -0.742925233223
              22 C      5.281906159058   -2.408326590797   -0.716769413045
              23 C      4.060495161944   -3.163574815168   -0.777285677102
              24 C      3.048377348282   -2.267295789657   -0.638619327757
              25 C      3.665669105641   -0.976705032862   -0.497752413036
              26 N      5.036655877739   -1.058899336842   -0.592210814252
              27 C      6.626688002153   -4.501212160206   -0.761782609492
              28 C      7.146255149940   -5.170194393499   -1.878242503734
              29 C      7.229111218464   -6.561580854290   -1.893904530941
              30 C      6.798750401370   -7.302053690747   -0.792635227146
              31 C      6.282500498940   -6.644450600461    0.324189356580
              32 C      6.194736346051   -5.253433969063    0.339143603838
              33 C     11.204584681356    0.724585790804   -1.152240438480
              34 C     11.962688398054    1.374763877290   -0.169140013170
              35 C     13.348627796604    1.463550568266   -0.288241130458
              36 C     13.994245312335    0.907558720145   -1.392806057812
              37 C     13.247372164484    0.261078995112   -2.377918718373
              38 C     11.861792551067    0.168344394051   -2.258157588950
              39 C      9.529447507129    3.077240878386   -1.339094028308
              40 C      8.511705915892    3.974026946766   -1.254333744207
              41 C      6.001908654428    5.309877369102   -0.702224744596
              42 C      5.256970412936    5.965835459446   -1.691573906816
              43 C      5.167240722562    7.356716333914   -1.703580901898
              44 C      5.816547472358    8.108732965590   -0.724244339165
              45 C      6.557721610908    7.463956605075    0.266366400290
              46 C      6.652558496509    6.073274253022    0.276463175310
              47 N      4.865832837331    1.695689999529   -0.492759616275
              48 H     -2.396489617904   -0.241955940763    0.444461972522
              49 H     -1.493200010371    0.940429481748   -1.554973096035
              50 H      0.960368158815    1.142590076749   -1.878364560626
              51 H      1.625603767280   -1.018884033080    1.785610532177
              52 H     -0.826432777025   -1.217945726404    2.116645897125
              53 H      3.523198760353    4.733970354614    0.016833064230
              54 H     10.993482616779   -1.886492082929   -0.764148666175
              55 H      9.204795619690   -3.926730274702   -0.620196459129
              56 Ni     6.333284456951    0.404715015290   -0.583112837298
              57 H      4.001100971924   -4.240546628525   -0.914688026602
              58 H      1.976211807015   -2.447633947475   -0.639949886163
              59 H      7.481553993102   -4.591508502189   -2.742390167190
              60 H      7.630637213426   -7.070293414549   -2.773735702389
              61 H      6.865695823079   -8.392661239694   -0.804794055175
              62 H      5.947232244656   -7.217620103862    1.192096820734
              63 H      5.793377864129   -4.739171705232    1.215771673128
              64 H     11.458453173416    1.806590987232    0.698809767456
              65 H     13.927780131918    1.967688114206    0.489284642149
              66 H     15.080709275277    0.977789549545   -1.486083829804
              67 H     13.745834114518   -0.172965457069   -3.248146504121
              68 H     11.277219864012   -0.335439751032   -3.031806388664
              69 H     10.576743083468    3.257087498805   -1.569744954601
              70 H      8.541163779777    5.051211780932   -1.398945752613
              71 H      4.750365771158    5.376584792927   -2.459871342217
              72 H      4.587990694945    7.855511156841   -2.484480796104
              73 H      5.744341345286    9.199040385963   -0.732858243586
              74 H      7.065126396406    8.047136091069    1.038735373685
              75 H      7.231388488830    5.568403330403    1.053674544490
              76 H      1.748679153036    2.691220841658    0.274091697475
              77 C      6.577877056201    0.403096251139    1.697657486589
              78 O      6.696408593527    0.410600079729    2.816223260821
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     7 
    Coordinates:
               0 C     -1.310011942913   -0.147101636055    0.342655389044
               1 C     -0.813587793991    0.537432014353   -0.766879162112
               2 C      0.561825932822    0.651992895327   -0.961533849951
               3 C      1.460096093213    0.079069886621   -0.050742527937
               4 C      0.951803801211   -0.607217719671    1.060950697867
               5 C     -0.423675909639   -0.716998036098    1.257030501281
               6 C      2.925573736446    0.184094317861   -0.264455684120
               7 C      3.542398053696    1.436773940362   -0.213809780470
               8 C      2.820786650667    2.643510979502    0.080529592018
               9 C      3.707506818543    3.665790097947   -0.058936375155
              10 C      4.960827611725    3.068790004631   -0.428706466688
              11 C      6.099085678091    3.826455010531   -0.715911585788
              12 C      7.328145619167    3.219294942419   -0.982213284501
              13 N      7.594104500947    1.870290261672   -0.909888998915
              14 C      8.953645657071    1.785141379980   -1.110312445706
              15 C      9.725346787340    0.623557489944   -1.026722249816
              16 C      9.135061645968   -0.630071261905   -0.848303396516
              17 C      9.903476864403   -1.837693747672   -0.722505864206
              18 C      9.007107497735   -2.859042697432   -0.660308801476
              19 C      7.703617989953   -2.260897946855   -0.741189572380
              20 N      7.782945206617   -0.888863439343   -0.825699515643
              21 C      6.529914654004   -3.017918268951   -0.766346902751
              22 C      5.272538481328   -2.409433990125   -0.759554193917
              23 C      4.049846919904   -3.161670446219   -0.827693945871
              24 C      3.038714888718   -2.264244484946   -0.678680946006
              25 C      3.658519495569   -0.976309283874   -0.525852217432
              26 N      5.028548839719   -1.060463016359   -0.628518359546
              27 C      6.622905494315   -4.499705569971   -0.786466969370
              28 C      7.170333828235   -5.163981534852   -1.892523140474
              29 C      7.259075577133   -6.554987328675   -1.909795562967
              30 C      6.806937402379   -7.299881541715   -0.820365203810
              31 C      6.262909459852   -6.647254217740    0.286144720543
              32 C      6.169306368967   -5.256656971421    0.302652814010
              33 C     11.202331377873    0.722805884608   -1.139335533608
              34 C     11.945652956883    1.397795403497   -0.161339492230
              35 C     13.333085777669    1.485309634033   -0.262150723956
              36 C     13.995213181947    0.903583193076   -1.343476594773
              37 C     13.263472837928    0.233255431013   -2.323980345359
              38 C     11.876344427808    0.141709416000   -2.222421648842
              39 C      9.526408904654    3.073626058071   -1.388678892871
              40 C      8.507498825370    3.971490516778   -1.312583940039
              41 C      5.999961269840    5.308010084770   -0.726187513122
              42 C      5.232427098848    5.961249758415   -1.700116611496
              43 C      5.140120376085    7.351990592980   -1.712527557555
              44 C      5.808999823676    8.106762053248   -0.748681229909
              45 C      6.572661756912    7.464977327450    0.226668665104
              46 C      6.670474573299    6.074526613569    0.236771364567
              47 N      4.866046142895    1.697049492021   -0.492288506359
              48 H     -2.388398416842   -0.236911010560    0.494723567630
              49 H     -1.501783307547    0.982535249695   -1.489661111514
              50 H      0.949284475662    1.183358727336   -1.834133221837
              51 H      1.644501645710   -1.054249348402    1.778177160243
              52 H     -0.804883724047   -1.251404948745    2.130672267481
              53 H      3.545030597554    4.732396245966    0.076940885632
              54 H     10.989284276327   -1.882057940095   -0.688671035721
              55 H      9.194785683169   -3.925636334683   -0.562366516441
              56 Ni     6.325013365616    0.404531876131   -0.650006663582
              57 H      3.991306557706   -4.237950314343   -0.971062591242
              58 H      1.965830148401   -2.440522586148   -0.675681553273
              59 H      7.523400207367   -4.581511138403   -2.747007147183
              60 H      7.682656618721   -7.059986274523   -2.781392012118
              61 H      6.878666403293   -8.390179309133   -0.833636360744
              62 H      5.910898790474   -7.224126071674    1.144927577247
              63 H      5.747127959386   -4.746162709057    1.171655441535
              64 H     11.428177469429    1.849416455907    0.688547834613
              65 H     13.900521618524    2.008478403932    0.511448122048
              66 H     15.082893281803    0.972768000480   -1.422415438521
              67 H     13.775215953737   -0.220437069742   -3.176294718212
              68 H     11.303381695364   -0.380490409064   -2.992467314779
              69 H     10.574991822397    3.249229723427   -1.616996809366
              70 H      8.534486108888    5.048002897955   -1.462894658821
              71 H      4.710358189085    5.369787810030   -2.456238756559
              72 H      4.543296976760    7.848584464030   -2.481501068329
              73 H      5.734627997205    9.196933959332   -0.757495089649
              74 H      7.095416571367    8.050470485604    0.986966596706
              75 H      7.267018205187    5.571871496585    1.001923687394
              76 H      1.769568804043    2.685817014492    0.355158785650
              77 C      6.586030501761    0.402115983721    1.741362573923
              78 O      6.707043282614    0.410697129149    2.858833416999
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     8 
    Coordinates:
               0 C     -1.305082009365   -0.139976374051    0.371041354639
               1 C     -0.809723957845    0.563567457260   -0.727491602969
               2 C      0.565425494448    0.676372446651   -0.924241311857
               3 C      1.464514180285    0.082194698406   -0.027054209938
               4 C      0.957194907576   -0.622972285046    1.073739328081
               5 C     -0.418013623177   -0.730651610792    1.272253455984
               6 C      2.929672653751    0.185198815892   -0.244402828265
               7 C      3.549864199208    1.435418456490   -0.175878280301
               8 C      2.835658227772    2.641452615574    0.141020680323
               9 C      3.721047136495    3.663698119425   -0.010886928890
              10 C      4.966455343966    3.067449975735   -0.410749253544
              11 C      6.098297701975    3.823168004477   -0.731321349677
              12 C      7.323591137284    3.216221931319   -1.014408331036
              13 N      7.591383253204    1.868310050744   -0.924223332098
              14 C      8.950555463247    1.781619831945   -1.126424302752
              15 C      9.722306856023    0.621855826247   -1.016295256666
              16 C      9.133109318586   -0.629635474281   -0.818532042604
              17 C      9.899714852954   -1.836274803609   -0.668581772292
              18 C      9.002048299768   -2.857459334857   -0.615572581822
              19 C      7.699444178187   -2.260243086888   -0.725813305377
              20 N      7.780824942505   -0.888516243225   -0.808077116067
              21 C      6.524957681136   -3.015614167965   -0.779545731704
              22 C      5.267746032979   -2.407498453062   -0.783510437030
              23 C      4.043659160300   -3.156186838493   -0.862015862892
              24 C      3.034130223487   -2.258437146390   -0.700550137111
              25 C      3.656289252651   -0.973729386551   -0.530081817961
              26 N      5.026188829937   -1.059654224653   -0.633160426987
              27 C      6.619366986303   -4.497193101062   -0.815035936879
              28 C      7.195474381237   -5.146700040825   -1.916593599380
              29 C      7.289614084553   -6.537180038582   -1.948120986260
              30 C      6.814290749623   -7.296344057606   -0.877427006384
              31 C      6.241613890598   -6.658619680897    0.224543531441
              32 C      6.142814606680   -5.268536857974    0.255252164988
              33 C     11.200184070600    0.720382392227   -1.120011239425
              34 C     11.934489462848    1.421182890221   -0.152058158946
              35 C     13.322761664849    1.506968038407   -0.242912062371
              36 C     13.994820717766    0.897816215805   -1.304442323668
              37 C     13.272281719307    0.202091623238   -2.275122890323
              38 C     11.884297829700    0.112124280162   -2.183309712513
              39 C      9.520894380212    3.066892595203   -1.425231036087
              40 C      8.501027005690    3.965028581595   -1.359337333947
              41 C      5.996421813736    5.304651565475   -0.753646403143
              42 C      5.205098082336    5.946794706760   -1.716961640122
              43 C      5.109710149102    7.337256771809   -1.740870878539
              44 C      5.798880295118    8.102952245779   -0.798946148859
              45 C      6.585991710051    7.472354305256    0.166039027892
              46 C      6.687056428207    6.082245247873    0.187327477956
              47 N      4.870430672496    1.695748872596   -0.468353212731
              48 H     -2.383273132188   -0.228416684504    0.524811308354
              49 H     -1.498584142034    1.025012840394   -1.439923451819
              50 H      0.952249819350    1.222926951811   -1.788085285841
              51 H      1.650517046496   -1.086074671905    1.780671831977
              52 H     -0.798541073817   -1.279775958538    2.137383498249
              53 H      3.564273373156    4.730226076944    0.133622013989
              54 H     10.985388968300   -1.878425777839   -0.614213261015
              55 H      9.186288735921   -3.923728174441   -0.505642330585
              56 Ni     6.320005234375    0.404291671963   -0.685678265092
              57 H      3.984783475882   -4.230719099916   -1.019447085560
              58 H      1.960587454571   -2.430923945518   -0.699421709911
              59 H      7.567614983894   -4.552725159474   -2.755968139105
              60 H      7.736052269790   -7.030543059939   -2.815948771552
              61 H      6.890489050747   -8.386233126997   -0.901661943251
              62 H      5.871828850156   -7.246876988850    1.068920086708
              63 H      5.699499144191   -4.769606174378    1.121292952746
              64 H     11.408910943866    1.894085053915    0.682348375967
              65 H     13.883080655971    2.050265618769    0.522851875998
              66 H     15.083196989848    0.965567410360   -1.375602079975
              67 H     13.792071680992   -0.272869812571   -3.112014636748
              68 H     11.318323622448   -0.429873294222   -2.945623297384
              69 H     10.569161216047    3.238604602616   -1.658138264366
              70 H      8.524827718392    5.039817090697   -1.523837618315
              71 H      4.666991307599    5.346793717896   -2.455915751002
              72 H      4.494428718715    7.825103991390   -2.501650422499
              73 H      5.722053006076    9.192896483304   -0.816717605952
              74 H      7.124595870755    8.066458898440    0.909398751013
              75 H      7.302111713943    5.588274207574    0.944267120280
              76 H      1.789535537586    2.681559058378    0.437267791907
              77 C      6.599173813177    0.402335946359    1.809527415239
              78 O      6.725657707448    0.414288952521    2.926242665660
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     9 
    Coordinates:
               0 C     -1.303441667428   -0.121764212143    0.376473520626
               1 C     -0.802708225090    0.586361111533   -0.715447375751
               2 C      0.573050149767    0.693287634003   -0.909454562575
               3 C      1.467695203403    0.087285028390   -0.017351590449
               4 C      0.954794974890   -0.622756407966    1.076479597302
               5 C     -0.421039833367   -0.723480096995    1.273206187408
               6 C      2.934409644350    0.185713102309   -0.233230611571
               7 C      3.553452693354    1.432212375964   -0.159317194412
               8 C      2.846861524015    2.640289789727    0.164837196482
               9 C      3.730568237490    3.660899251005    0.003937067095
              10 C      4.971143761396    3.065713444809   -0.407475177861
              11 C      6.097683433798    3.815084938999   -0.740976832552
              12 C      7.319688150676    3.212489297043   -1.031071023713
              13 N      7.594687673681    1.869375045497   -0.924705155357
              14 C      8.951048986778    1.774656652666   -1.126163056544
              15 C      9.716673195053    0.616915710376   -0.998545175774
              16 C      9.130535072448   -0.630956696806   -0.790782669879
              17 C      9.892271573916   -1.838322484964   -0.625226764911
              18 C      8.994714679706   -2.858326011833   -0.578919673861
              19 C      7.693154092364   -2.263859908370   -0.709434530635
              20 N      7.781500632881   -0.895210009818   -0.791374829577
              21 C      6.520316697153   -3.013712843287   -0.780250570755
              22 C      5.263780232592   -2.410284249450   -0.791614310272
              23 C      4.036264519113   -3.152412543682   -0.882485473296
              24 C      3.029129556518   -2.255046256044   -0.712363172606
              25 C      3.651225075331   -0.972497262782   -0.527441827665
              26 N      5.018522535514   -1.067033840988   -0.626360155959
              27 C      6.619695422595   -4.495603827164   -0.827399241219
              28 C      7.215280516898   -5.132485464284   -1.924965111426
              29 C      7.319503172672   -6.521750225206   -1.966968054756
              30 C      6.837073442532   -7.292550300652   -0.909569081256
              31 C      6.245878969812   -6.667763328801    0.188732056994
              32 C      6.135162108772   -5.279008365508    0.228887534068
              33 C     11.195165376935    0.714392788364   -1.106592939722
              34 C     11.933897975122    1.417243376872   -0.145784819700
              35 C     13.321069692222    1.504154026629   -0.242303993939
              36 C     13.987424195554    0.897893439095   -1.304794068147
              37 C     13.260716345507    0.201441791374   -2.269085191791
              38 C     11.874395004093    0.107089441984   -2.169570008221
              39 C      9.517321548195    3.057328908394   -1.443273867093
              40 C      8.497654650186    3.954979650546   -1.387899331761
              41 C      5.993556009204    5.297571049619   -0.768310435592
              42 C      5.190101953007    5.935619226639   -1.722984011058
              43 C      5.092672438859    7.325741646525   -1.750975015175
              44 C      5.790625333568    8.095787559002   -0.820926452398
              45 C      6.588674294456    7.469551085264    0.136411279252
              46 C      6.692648338208    6.079945726433    0.160759305653
              47 N      4.868324998917    1.696486077006   -0.460321192509
              48 H     -2.382215187075   -0.205050785986    0.528587596523
              49 H     -1.487568287567    1.056144698535   -1.424693956156
              50 H      0.963852862005    1.243223404141   -1.768239778050
              51 H      1.644211066137   -1.093138777518    1.780796262433
              52 H     -0.805530859280   -1.275433308385    2.133638603845
              53 H      3.574695005730    4.726589670888    0.153559584715
              54 H     10.976041560821   -1.883279274984   -0.553351283942
              55 H      9.180247889435   -3.922945027129   -0.458589381701
              56 Ni     6.314975284121    0.401617939504   -0.706442081023
              57 H      3.971570761433   -4.224296695056   -1.052941692730
              58 H      1.955812129479   -2.428537251809   -0.716475000144
              59 H      7.593178922974   -4.529657393422   -2.753629000183
              60 H      7.779885713370   -7.004514315959   -2.832076127628
              61 H      6.922538714686   -8.381499213640   -0.941166453415
              62 H      5.871774065584   -7.264757967463    1.023346718771
              63 H      5.680177066133   -4.790565606041    1.093542757622
              64 H     11.412959678543    1.888644012466    0.688597132331
              65 H     13.884409813100    2.047372730728    0.518853003787
              66 H     15.074738146149    0.968310999830   -1.381611481025
              67 H     13.775538220628   -0.269907025051   -3.107141045390
              68 H     11.305284999628   -0.433473636101   -2.928065486448
              69 H     10.564209345233    3.229998539830   -1.681158836977
              70 H      8.523914177071    5.026920489943   -1.568032897992
              71 H      4.645860891829    5.333218383258   -2.453566264856
              72 H      4.469074152650    7.809733858919   -2.506022379812
              73 H      5.711764949200    9.185467950097   -0.841536038820
              74 H      7.133110703105    8.066288488432    0.871586878228
              75 H      7.315253202253    5.589899481787    0.912633916026
              76 H      1.806024838616    2.684267821519    0.474634918525
              77 C      6.606838276666    0.405609974183    1.892285645075
              78 O      6.736628539725    0.424374995162    3.011800975274
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     10 
    Coordinates:
               0 C     -1.299187771825   -0.110759729832    0.434464495473
               1 C     -0.809996360172    0.616038562181   -0.651268166051
               2 C      0.563927547908    0.717287244318   -0.864121173820
               3 C      1.468787504275    0.088794919528    0.003125562028
               4 C      0.967189189841   -0.639740507577    1.090518709373
               5 C     -0.406671013494   -0.736562533938    1.305631785834
               6 C      2.935217468830    0.184359913186   -0.232266601128
               7 C      3.549045540649    1.430098052977   -0.161192278187
               8 C      2.852153615854    2.641420382758    0.178315250164
               9 C      3.732909567902    3.660790087523    0.006353266738
              10 C      4.969389787452    3.069237756721   -0.426208541179
              11 C      6.093296672707    3.810574712990   -0.771850189199
              12 C      7.313980168927    3.215713109302   -1.070810504131
              13 N      7.600717605681    1.879651870499   -0.954591797855
              14 C      8.952916536476    1.772447113286   -1.154462058641
              15 C      9.709645394933    0.615088513632   -1.004729787363
              16 C      9.129609277864   -0.630862117811   -0.790639467910
              17 C      9.886729454033   -1.839113465692   -0.605284474101
              18 C      8.991058093106   -2.859296502075   -0.567303458347
              19 C      7.688067041639   -2.270818226193   -0.717422878839
              20 N      7.786112024706   -0.906802510779   -0.807839813063
              21 C      6.515255653294   -3.013352031630   -0.798932037936
              22 C      5.257612175564   -2.418782829451   -0.813497556712
              23 C      4.026026981333   -3.154695947865   -0.907405939440
              24 C      3.020631262545   -2.258955074033   -0.728108970076
              25 C      3.639620413562   -0.975561111935   -0.536653455833
              26 N      5.002416973337   -1.082329172129   -0.638714646272
              27 C      6.619304568594   -4.496138983646   -0.855054611121
              28 C      7.245311050596   -5.121362525625   -1.941818566023
              29 C      7.356543919468   -6.509373997171   -1.993497073250
              30 C      6.848018286290   -7.291690091794   -0.957083020997
              31 C      6.224334149794   -6.679044713603    0.129451605722
              32 C      6.108623514523   -5.291230874302    0.179602651647
              33 C     11.192479107227    0.713151927826   -1.089826053622
              34 C     11.910096616061    1.459522087482   -0.143328448547
              35 C     13.299427808220    1.548348036155   -0.216318578439
              36 C     13.990815654497    0.895196743067   -1.239339668836
              37 C     13.285699149892    0.153266944135   -2.188746679697
              38 C     11.896412689138    0.061636814124   -2.114433075751
              39 C      9.514462963355    3.054817593870   -1.481801175657
              40 C      8.494490322584    3.950916655698   -1.437289872707
              41 C      5.989779778735    5.295084136718   -0.797571659146
              42 C      5.161791369484    5.935242393210   -1.729462505674
              43 C      5.064824666388    7.325250113107   -1.753903948779
              44 C      5.789923206245    8.094472205889   -0.844391142886
              45 C      6.614005621012    7.466552041195    0.089508716126
              46 C      6.715523595245    6.076989333993    0.110975722562
              47 N      4.854607844122    1.703605403506   -0.480378919711
              48 H     -2.376556386522   -0.190032536393    0.601408495883
              49 H     -1.502757661799    1.105158906047   -1.341004349893
              50 H      0.945288424606    1.282148684950   -1.718312757333
              51 H      1.664662197130   -1.128604810376    1.775862942733
              52 H     -0.781658061007   -1.303887175912    2.161122286778
              53 H      3.574052745701    4.724260776896    0.167243645117
              54 H     10.968425018684   -1.889355461340   -0.514553266037
              55 H      9.183935938387   -3.920915118987   -0.435666006450
              56 Ni     6.308072036189    0.399496276311   -0.745375327914
              57 H      3.951796749589   -4.224685886521   -1.083396376484
              58 H      1.948620516513   -2.440133522922   -0.730082281336
              59 H      7.643395935167   -4.509548183208   -2.754492029940
              60 H      7.842502984896   -6.982044168601   -2.849929406562
              61 H      6.938226917644   -8.379893489344   -0.996132721139
              62 H      5.828487224733   -7.284977472307    0.947777526823
              63 H      5.628024706380   -4.812804960393    1.036094276309
              64 H     11.369145270726    1.968075470506    0.660860812899
              65 H     13.845286508668    2.128576437039    0.533071807557
              66 H     15.080421322506    0.964717836027   -1.296625870731
              67 H     13.820735472354   -0.356999806774   -2.995937658169
              68 H     11.344475292252   -0.516515990226   -2.861110183341
              69 H     10.560273308470    3.234597875362   -1.719011646923
              70 H      8.528659512575    5.020364322615   -1.627883744064
              71 H      4.595985768970    5.334554732398   -2.445154882718
              72 H      4.420241929176    7.810105010065   -2.490875939952
              73 H      5.712136598803    9.184177081401   -0.862637626852
              74 H      7.180668533940    8.061902075823    0.809094719362
              75 H      7.358529586546    5.586166582636    0.845463269629
              76 H      1.818262081397    2.692950088310    0.509182644821
              77 C      6.621525356466    0.413679275438    1.977412006659
              78 O      6.758278482462    0.441697429684    3.100322672529
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     11 
    Coordinates:
               0 C     -1.297551010840   -0.121312052126    0.429746601858
               1 C     -0.806444659306    0.614736455809   -0.649357177971
               2 C      0.567479170108    0.720402773475   -0.857259861651
               3 C      1.470353442325    0.086898063867    0.008415698028
               4 C      0.966956221055   -0.652236513311    1.088369986553
               5 C     -0.407001660402   -0.752678999044    1.298863166124
               6 C      2.936450786425    0.184525589962   -0.222645057478
               7 C      3.553013957185    1.429981703672   -0.149778375567
               8 C      2.856174851562    2.640573198874    0.193732251904
               9 C      3.736575143669    3.659914433662    0.018697445772
              10 C      4.971975752798    3.067599591605   -0.418595687012
              11 C      6.094946315422    3.811132671941   -0.769401028171
              12 C      7.315118506619    3.212699603502   -1.064315363037
              13 N      7.600271801251    1.876114732774   -0.938398471493
              14 C      8.953299638343    1.771156332361   -1.138475841904
              15 C      9.712934325810    0.615071636907   -0.986026212969
              16 C      9.129637183386   -0.630422671603   -0.773370348993
              17 C      9.886662252141   -1.838592023234   -0.582003920501
              18 C      8.990169489452   -2.858567558414   -0.551301510188
              19 C      7.687838129605   -2.268670631589   -0.709879617637
              20 N      7.784490786316   -0.903518812835   -0.798373131590
              21 C      6.514905583544   -3.013215304982   -0.799489438297
              22 C      5.258848121836   -2.415070473307   -0.815022473504
              23 C      4.027546298617   -3.151149217978   -0.916707030580
              24 C      3.022554358096   -2.255622852281   -0.733471226787
              25 C      3.643337294261   -0.973730337585   -0.532289713274
              26 N      5.007073683388   -1.078052815126   -0.631903976671
              27 C      6.615820600700   -4.495804894670   -0.858514188931
              28 C      7.258686509568   -5.119477784696   -1.937831859818
              29 C      7.365864491384   -6.507830608366   -1.991987007719
              30 C      6.835733553106   -7.292081506679   -0.966023321048
              31 C      6.194747624515   -6.680924217614    0.112711167665
              32 C      6.083499443554   -5.292733089721    0.165603523427
              33 C     11.194098593213    0.713732228176   -1.079502197877
              34 C     11.919545525262    1.444325507128   -0.128972014997
              35 C     13.307389202863    1.536071517153   -0.212751179279
              36 C     13.988404772868    0.907046020651   -1.253171474656
              37 C     13.275082013418    0.183094697077   -2.207625656230
              38 C     11.888034528394    0.084248471341   -2.120395744345
              39 C      9.514420445020    3.051730210839   -1.476782633827
              40 C      8.494060122292    3.947688514204   -1.436930304407
              41 C      5.992054847325    5.295116237867   -0.803991492425
              42 C      5.151301970401    5.929060702184   -1.729951761110
              43 C      5.055494778370    7.319117211082   -1.762999419833
              44 C      5.794805610501    8.094522638101   -0.868422176040
              45 C      6.631944906402    7.472744072055    0.059200142877
              46 C      6.732206117175    6.083047737512    0.089475556879
              47 N      4.859074139845    1.701193845590   -0.473621924834
              48 H     -2.374859332712   -0.203971302204    0.592729541308
              49 H     -1.497645625636    1.107207100570   -1.337924162407
              50 H      0.950329192917    1.291326712703   -1.706950528274
              51 H      1.662776969457   -1.145695338031    1.771783652851
              52 H     -0.783590745982   -1.327618664190    2.148825381324
              53 H      3.577560952482    4.723496087419    0.179423203208
              54 H     10.968500916252   -1.889604533199   -0.483624540722
              55 H      9.182404483804   -3.920585622512   -0.419258276103
              56 Ni     6.310289309587    0.399705780290   -0.730255797189
              57 H      3.952673807727   -4.220614979810   -1.099772260789
              58 H      1.950257849076   -2.436240958167   -0.738682789182
              59 H      7.673508769795   -4.506115628456   -2.742567461289
              60 H      7.865774183134   -6.979395236355   -2.842308912414
              61 H      6.922647288178   -8.380560509815   -1.007092780454
              62 H      5.781691880945   -7.288432026977    0.922723255734
              63 H      5.589070014606   -4.815593234922    1.016022033337
              64 H     11.387143656686    1.934261285397    0.688050056387
              65 H     13.859738525452    2.101299676030    0.540791260533
              66 H     15.076264488223    0.981528917259   -1.320414844859
              67 H     13.801248985774   -0.306038591280   -3.028926825659
              68 H     11.329756182542   -0.477239422943   -2.872165819617
              69 H     10.559535118079    3.230741519631   -1.718339242309
              70 H      8.527324072557    5.016316908022   -1.636216529189
              71 H      4.574505971669    5.323466040903   -2.434273959044
              72 H      4.400682725963    7.799174452774   -2.495019846240
              73 H      5.718042613015    9.184295887159   -0.893597014008
              74 H      7.210069085013    8.073110390214    0.766891494653
              75 H      7.385306927422    5.597007550634    0.819093048734
              76 H      1.822524428474    2.692425585685    0.527111629307
              77 C      6.621764179577    0.412178056207    2.006006576084
              78 O      6.756898567077    0.439622063752    3.127798737859
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     12 
    Coordinates:
               0 C     -1.290855975297   -0.136041211222    0.451790147298
               1 C     -0.805787617337    0.607077329145   -0.624787577060
               2 C      0.566666979414    0.719740089634   -0.836224597127
               3 C      1.473901994172    0.084275431876    0.022743252645
               4 C      0.976681437121   -0.663701210835    1.099241374479
               5 C     -0.395972727454   -0.769153117602    1.314085799362
               6 C      2.937487708735    0.185815001418   -0.212352816075
               7 C      3.558614831321    1.430860956262   -0.146969111359
               8 C      2.862572680876    2.640410075040    0.201199221230
               9 C      3.742055858139    3.659344123986    0.017606334407
              10 C      4.973980980387    3.065155809559   -0.429770835908
              11 C      6.095588248324    3.813008181919   -0.785815412411
              12 C      7.314918779332    3.206655640853   -1.074543245000
              13 N      7.596529308930    1.869227754777   -0.932379311364
              14 C      8.950610512833    1.767536140005   -1.134692724851
              15 C      9.715727107232    0.614654955213   -0.972881978052
              16 C      9.126133328412   -0.629208180765   -0.762222778379
              17 C      9.883050845047   -1.836621902490   -0.566547393961
              18 C      8.985852769596   -2.856412120793   -0.545706526891
              19 C      7.685236124198   -2.264496511304   -0.716994362155
              20 N      7.778643591627   -0.897445886581   -0.804156912870
              21 C      6.513226315652   -3.013491559626   -0.812979135070
              22 C      5.260070396390   -2.407959084545   -0.822278795957
              23 C      4.028704255238   -3.143103827463   -0.936228566637
              24 C      3.025039689464   -2.248163177340   -0.742054539230
              25 C      3.649447267197   -0.969718845716   -0.526754964363
              26 N      5.014644096761   -1.069824534720   -0.625650988488
              27 C      6.609696093852   -4.495208465541   -0.877300975097
              28 C      7.248703311453   -5.117844263853   -1.958550935197
              29 C      7.348510717351   -6.506669041067   -2.018339053770
              30 C      6.818670249754   -7.292359944089   -0.994954317181
              31 C      6.184252592874   -6.682251995791    0.086676030496
              32 C      6.076790460830   -5.293785426700    0.143928240576
              33 C     11.195704661111    0.715190071713   -1.060072053482
              34 C     11.912417839152    1.473567363100   -0.123120286035
              35 C     13.300143178077    1.569150552392   -0.203106631439
              36 C     13.989208497266    0.916461964425   -1.226012819339
              37 C     13.284138531741    0.164716777179   -2.166847412262
              38 C     11.897315885266    0.062026170564   -2.083555678839
              39 C      9.512678024805    3.043829238719   -1.488852522260
              40 C      8.491505275379    3.939500746598   -1.460446187527
              41 C      5.994886947640    5.295729109748   -0.822544807469
              42 C      5.141151196518    5.929664607158   -1.736708671644
              43 C      5.047101249754    7.319917809574   -1.770046991815
              44 C      5.798280813753    8.095207072944   -0.885732553064
              45 C      6.646435029014    7.473363092889    0.031452551750
              46 C      6.747061831154    6.083575755048    0.060792314702
              47 N      4.864023616494    1.697414302260   -0.485959624044
              48 H     -2.367021448640   -0.223212886568    0.617905179497
              49 H     -1.500385822311    1.099456141545   -1.308762344723
              50 H      0.944454474674    1.294353685133   -1.684924401878
              51 H      1.675572163279   -1.157872526423    1.777420494184
              52 H     -0.767822283645   -1.349323213160    2.161783047122
              53 H      3.581808034605    4.723006080003    0.177822572805
              54 H     10.964488691919   -1.890108258848   -0.460576571197
              55 H      9.179028067358   -3.918769009218   -0.414777957385
              56 Ni     6.313341109138    0.400553559529   -0.711594841514
              57 H      3.949901691736   -4.210234143316   -1.134112608469
              58 H      1.952559557828   -2.428850832526   -0.751812530536
              59 H      7.661584898498   -4.504000226415   -2.762022211216
              60 H      7.842732626453   -6.977164721303   -2.871057240416
              61 H      6.901382683870   -8.381155856126   -1.039786627734
              62 H      5.773262203353   -7.290507558428    0.895150710716
              63 H      5.588924773802   -4.818351277438    0.997140589833
              64 H     11.373774641856    1.982315873600    0.679906776101
              65 H     13.846102758517    2.156240555563    0.539586860443
              66 H     15.076780155473    0.994288952583   -1.290419420340
              67 H     13.816551467049   -0.343041748624   -2.974402807512
              68 H     11.345705850422   -0.521343107490   -2.824786154237
              69 H     10.557132605082    3.222492879598   -1.734757193892
              70 H      8.525845945686    5.005512880345   -1.675589180979
              71 H      4.555621593466    5.324837165948   -2.433544485698
              72 H      4.383928064024    7.799923918825   -2.493887356759
              73 H      5.721657224231    9.185073112149   -0.910410202284
              74 H      7.232343912590    8.073333859749    0.731989674906
              75 H      7.406124673241    5.597661170197    0.784097910421
              76 H      1.830599672144    2.695027710295    0.541263751494
              77 C      6.629060535870    0.419647739476    2.057941163647
              78 O      6.765595688881    0.451906265388    3.176978232328
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     13 
    Coordinates:
               0 C     -1.284320901567   -0.139246114625    0.500719030585
               1 C     -0.811079678052    0.628474638041   -0.564541553940
               2 C      0.559132363173    0.742248930892   -0.790972850414
               3 C      1.475905104382    0.084193246230    0.042179658115
               4 C      0.990447758519   -0.687330296207    1.107974855678
               5 C     -0.379926561707   -0.795334165777    1.336988115897
               6 C      2.936503069214    0.187288927986   -0.207375369158
               7 C      3.559606160024    1.432572434747   -0.144977760646
               8 C      2.867742449262    2.642643476736    0.207735811175
               9 C      3.745668776269    3.661501344859    0.013619546755
              10 C      4.973652423209    3.066565051582   -0.441055751418
              11 C      6.094326829462    3.813813758898   -0.803611500744
              12 C      7.314417557534    3.204215480884   -1.087279920992
              13 N      7.597288649343    1.868569288428   -0.929105420595
              14 C      8.951697353105    1.765069760864   -1.129777004930
              15 C      9.716803253398    0.612792564033   -0.958801133578
              16 C      9.123531984558   -0.630577914437   -0.751324420473
              17 C      9.876583537404   -1.838710868025   -0.548056507156
              18 C      8.978533565686   -2.858535695414   -0.543229762808
              19 C      7.680980565667   -2.265478379289   -0.724437764273
              20 N      7.776241288699   -0.898322076788   -0.811460105129
              21 C      6.509111278467   -3.014156700568   -0.831504575743
              22 C      5.256140424716   -2.405883531831   -0.840978132855
              23 C      4.023449436512   -3.137361286937   -0.962583197757
              24 C      3.020951556265   -2.242772966697   -0.759049564493
              25 C      3.647285452406   -0.967873732495   -0.530365117370
              26 N      5.012432531160   -1.069323455354   -0.630024592873
              27 C      6.605931875612   -4.494786010785   -0.901811721764
              28 C      7.283693956799   -5.111252788101   -1.964679322138
              29 C      7.387189009976   -6.499549392390   -2.028645608042
              30 C      6.820048890844   -7.291421912712   -1.028806941432
              31 C      6.146292370718   -6.687558696715    0.034227430590
              32 C      6.038026549047   -5.299436106265    0.096837057146
              33 C     11.196742122893    0.713735452025   -1.036722427771
              34 C     11.907675905584    1.475000803471   -0.099465457156
              35 C     13.295874242773    1.572028552680   -0.172295936110
              36 C     13.991030105827    0.919325359479   -1.189017616768
              37 C     13.291831368653    0.164590250135   -2.130011817815
              38 C     11.904743083329    0.059163147713   -2.053157739446
              39 C      9.512645192809    3.036950556115   -1.499775027590
              40 C      8.490679792287    3.932418768600   -1.481868010946
              41 C      5.993249578334    5.295417136823   -0.849346329777
              42 C      5.118209795933    5.923574806911   -1.747125105489
              43 C      5.023481227043    7.313581226716   -1.787477843615
              44 C      5.796202147382    8.094869168622   -0.927390821849
              45 C      6.666020341306    7.479044718220   -0.026749296734
              46 C      6.766237828789    6.089438009973    0.010388507111
              47 N      4.861600179680    1.698806431144   -0.497947470983
              48 H     -2.358796009974   -0.227475375136    0.678492201582
              49 H     -1.513426045445    1.139589179918   -1.228248960164
              50 H      0.927359819186    1.336426879077   -1.631135583303
              51 H      1.696953462575   -1.199653642624    1.766115922503
              52 H     -0.742433555594   -1.395182881593    2.175691674160
              53 H      3.583338817614    4.724923395728    0.172630655950
              54 H     10.956085256653   -1.896576124302   -0.430116937736
              55 H      9.172799556300   -3.920936372059   -0.415676458967
              56 Ni     6.312739344752    0.400391459816   -0.706247812027
              57 H      3.938978847886   -4.201503607714   -1.171061199889
              58 H      1.948823628291   -2.425073764444   -0.770756419221
              59 H      7.726988296728   -4.492434125814   -2.749655460443
              60 H      7.913686523818   -6.964981621770   -2.866566544599
              61 H      6.904553429984   -8.379875639829   -1.077191766585
              62 H      5.705374050954   -7.300852927850    0.824544597948
              63 H      5.519132453049   -4.829243545061    0.936403031476
              64 H     11.364572815920    1.983969846388    0.698640881498
              65 H     13.837137743094    2.160636337104    0.571028181011
              66 H     15.079015064468    0.998909297845   -1.248205627493
              67 H     13.828890346174   -0.343304799207   -2.932861310281
              68 H     11.358222142439   -0.526128551918   -2.795045797864
              69 H     10.555872870371    3.216706231617   -1.749468599971
              70 H      8.528210722488    4.994818431284   -1.711467819100
              71 H      4.515861582901    5.314659173644   -2.425882577311
              72 H      4.343045950984    7.788697448527   -2.498409508244
              73 H      5.719554811055    9.184583562763   -0.958060695508
              74 H      7.269212809693    8.083611135284    0.655143624363
              75 H      7.441972339081    5.608438440532    0.721617366312
              76 H      1.838974444890    2.701717981406    0.554884259031
              77 C      6.635466902799    0.423399096032    2.135997302639
              78 O      6.773400784139    0.460075880958    3.254139869949
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     14 
    Coordinates:
               0 C     -1.275544435406   -0.143624837331    0.546669827672
               1 C     -0.810623795111    0.630517474457   -0.516611145377
               2 C      0.557786505567    0.746855956937   -0.752722197008
               3 C      1.481262504285    0.085274267986    0.068738288737
               4 C      1.003843925215   -0.692826674627    1.132688997869
               5 C     -0.364719900767   -0.803343923901    1.371456822185
               6 C      2.939566390850    0.189039783787   -0.191791683528
               7 C      3.563811151234    1.433851342722   -0.131827244506
               8 C      2.877438162877    2.644658313287    0.226732714700
               9 C      3.753423647297    3.663395034906    0.019025462649
              10 C      4.975418131168    3.067384463023   -0.447707074335
              11 C      6.093546972941    3.812070620613   -0.823395751069
              12 C      7.313052267946    3.200457534235   -1.106740395621
              13 N      7.596728040447    1.866622662283   -0.934874082824
              14 C      8.951892264828    1.761848835680   -1.130487039143
              15 C      9.716397488675    0.610883005510   -0.945892534360
              16 C      9.121553631492   -0.631822278668   -0.737824238920
              17 C      9.871012518980   -1.839975384251   -0.526865057860
              18 C      8.972304301434   -2.859961099501   -0.533801899379
              19 C      7.677703839488   -2.266711182471   -0.729877045665
              20 N      7.774773081004   -0.899337066611   -0.811348387206
              21 C      6.505726589126   -3.013519084875   -0.848920760166
              22 C      5.253221469638   -2.403492161346   -0.854231711180
              23 C      4.019293469021   -3.130199722741   -0.981673928491
              24 C      3.018615032184   -2.236201850031   -0.763559315789
              25 C      3.647243965823   -0.965580600370   -0.524007391482
              26 N      5.012028907256   -1.068492856950   -0.630042148466
              27 C      6.602010600375   -4.492954380872   -0.933620991967
              28 C      7.274303043023   -5.099431916000   -2.003637110666
              29 C      7.375779510371   -6.487023034788   -2.082336528988
              30 C      6.811816333623   -7.288691927443   -1.090291285639
              31 C      6.143418324795   -6.695190618564   -0.020183522334
              32 C      6.036404595251   -5.307779765199    0.056781831352
              33 C     11.196960176574    0.713003144020   -1.007747717755
              34 C     11.894977362234    1.493358970910   -0.075693091518
              35 C     13.283961572173    1.593111531524   -0.133790761221
              36 C     13.993389812118    0.922682214421   -1.129800214245
              37 C     13.307458054377    0.148320089546   -2.065318648396
              38 C     11.919333862442    0.041459752652   -2.003757343377
              39 C      9.512409380467    3.029355024840   -1.512000273158
              40 C      8.488842403544    3.924079265274   -1.508344338413
              41 C      5.991004350656    5.292694713901   -0.880245867692
              42 C      5.100580130639    5.913051625207   -1.768165162965
              43 C      5.003883306919    7.302523382772   -1.818355345013
              44 C      5.791521750029    8.091689637042   -0.979270603175
              45 C      6.677806926831    7.484068995105   -0.089283892504
              46 C      6.778619528075    6.094964081947   -0.041302733320
              47 N      4.862303720383    1.699400128259   -0.497957840797
              48 H     -2.348653463156   -0.234214695441    0.731705475784
              49 H     -1.518020402325    1.143990921896   -1.171700732875
              50 H      0.919158118937    1.344920235551   -1.592226690638
              51 H      1.715404976534   -1.208067601666    1.781849265320
              52 H     -0.720671675533   -1.408323040549    2.208673725638
              53 H      3.592792618999    4.727049878388    0.177896610624
              54 H     10.948945709637   -1.898810749814   -0.395720335159
              55 H      9.165138031459   -3.922284460080   -0.404462203719
              56 Ni     6.312200828232    0.399976769094   -0.710115907403
              57 H      3.931536645348   -4.191200616212   -1.203291476239
              58 H      1.946335363369   -2.416766340891   -0.774610116032
              59 H      7.713716459972   -4.473219140315   -2.783250085067
              60 H      7.897291333874   -6.944154273503   -2.925892714989
              61 H      6.894436097369   -8.376679544435   -1.150398485008
              62 H      5.705017532502   -7.316245886220    0.764327957658
              63 H      5.521654450026   -4.846230670587    0.902010600923
              64 H     11.340458922098    2.016883288152    0.706129635232
              65 H     13.814750316320    2.197844401340    0.605047819066
              66 H     15.082107612484    1.003954480669   -1.177344245971
              67 H     13.855983673419   -0.373822737404   -2.852175966988
              68 H     11.383346494086   -0.559394933757   -2.741676223610
              69 H     10.556073781099    3.207617373475   -1.760289250784
              70 H      8.526653960741    4.983505264772   -1.750111908894
              71 H      4.486298596887    5.298089977420   -2.430894211077
              72 H      4.310187038713    7.771206672169   -2.520890140555
              73 H      5.713973005574    9.181035718791   -1.018203451352
              74 H      7.293474841296    8.094977834166    0.576087929562
              75 H      7.467375267844    5.620448639219    0.662036329818
              76 H      1.853131995683    2.705466272868    0.586811876519
              77 C      6.647873466490    0.430198166343    2.201682834617
              78 O      6.790568529632    0.473099310251    3.319338445953
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     15 
    Coordinates:
               0 C     -1.258497973754   -0.142424008658    0.633908514130
               1 C     -0.810971503091    0.652363649152   -0.422068502789
               2 C      0.553560226313    0.768789662300   -0.681540864000
               3 C      1.490794449307    0.088092652875    0.109705567738
               4 C      1.030463237937   -0.709797015966    1.167221858060
               5 C     -0.334091215363   -0.821921803275    1.428495931323
               6 C      2.944779654572    0.192595982879   -0.173846512438
               7 C      3.569932929884    1.436480932709   -0.119322626062
               8 C      2.889155914395    2.648803470795    0.241068594053
               9 C      3.762153679013    3.666764790724    0.014353919352
              10 C      4.977268298573    3.068271068129   -0.464195096887
              11 C      6.092708891658    3.808690313963   -0.853931508573
              12 C      7.312073375623    3.194374341684   -1.131617369255
              13 N      7.595188695644    1.862540221008   -0.942648067304
              14 C      8.952001311564    1.756170621113   -1.126130857783
              15 C      9.714635524394    0.606617854680   -0.924330157407
              16 C      9.117534191242   -0.635072751998   -0.718808552807
              17 C      9.861875045388   -1.844772927798   -0.505230897933
              18 C      8.961863500448   -2.864063977995   -0.532833555665
              19 C      7.671573719470   -2.268156745824   -0.740545440757
              20 N      7.771358667841   -0.900613702783   -0.809515136522
              21 C      6.499444173790   -3.010761606905   -0.878001761791
              22 C      5.247973748936   -2.398305522748   -0.879484237402
              23 C      4.012416678934   -3.119723629234   -1.008099302817
              24 C      3.014830536305   -2.226574293070   -0.769927674986
              25 C      3.647128269853   -0.960879104339   -0.521131906256
              26 N      5.010942443992   -1.065262018829   -0.638849163984
              27 C      6.595728613636   -4.488583733902   -0.981243050755
              28 C      7.290377813677   -5.080452990278   -2.046229156826
              29 C      7.394993825356   -6.466668058669   -2.141536946500
              30 C      6.811060898717   -7.282102863557   -1.171547877540
              31 C      6.120215892109   -6.703395439917   -0.106414901243
              32 C      6.011302065425   -5.317326096758   -0.012390652618
              33 C     11.195721261546    0.709376963102   -0.966875034659
              34 C     11.878279662894    1.514199299017   -0.042704922884
              35 C     13.267879114797    1.615820257554   -0.082317482720
              36 C     13.994416386324    0.920169501160   -1.050275479709
              37 C     13.324434909894    0.120536288393   -1.977470038876
              38 C     11.935316167285    0.013928686995   -1.935490379816
              39 C      9.514200497958    3.018143689472   -1.518804494606
              40 C      8.489280301024    3.912032442556   -1.536653086710
              41 C      5.987154593700    5.288079347919   -0.926578316042
              42 C      5.094716523050    5.896838010521   -1.819054656562
              43 C      4.993826410913    7.285246989238   -1.884327557031
              44 C      5.777913540668    8.085530453940   -1.054786112585
              45 C      6.665177232966    7.490012003878   -0.159387276165
              46 C      6.770828900682    6.102058562893   -0.096915578414
              47 N      4.864028685318    1.700016384668   -0.501980574462
              48 H     -2.328582097573   -0.233563301128    0.836866294972
              49 H     -1.529367305779    1.182192062033   -1.053253132110
              50 H      0.901088060063    1.383383648092   -1.515590815945
              51 H      1.753078779396   -1.240314222946    1.792993914831
              52 H     -0.676400672054   -1.443289629457    2.259994116579
              53 H      3.604715450769    4.731335000700    0.169707373707
              54 H     10.937745057673   -1.904772870373   -0.360160035181
              55 H      9.150330459869   -3.927689504309   -0.409538358846
              56 Ni     6.310617544895    0.399610439117   -0.718736815309
              57 H      3.922028073755   -4.177611593679   -1.242100755295
              58 H      1.942027026708   -2.403690849575   -0.774150192947
              59 H      7.746694559713   -4.443237879612   -2.808216171994
              60 H      7.935322110595   -6.912212571619   -2.980600190695
              61 H      6.895926287358   -8.369076999394   -1.244685400515
              62 H      5.666225674287   -7.335446978087    0.661196305048
              63 H      5.479231662465   -4.867503160608    0.829496325345
              64 H     11.310164045028    2.057536263364    0.717528404272
              65 H     13.786100524448    2.241253072717    0.649557377644
              66 H     15.083814052172    1.001847651483   -1.082781768523
              67 H     13.886793913184   -0.422027907233   -2.742536311106
              68 H     11.411913726908   -0.607268198989   -2.667060450149
              69 H     10.559943231962    3.192434404304   -1.760883371986
              70 H      8.527137642726    4.967785801368   -1.793092935049
              71 H      4.483333594433    5.273215062527   -2.474386045165
              72 H      4.299231511771    7.744384415041   -2.590822921281
              73 H      5.696648555126    9.174082270642   -1.105084550431
              74 H      7.277323278349    8.109719470326    0.499135259495
              75 H      7.458758734544    5.637230224519    0.612015477793
              76 H      1.870201819138    2.710740618272    0.615756952154
              77 C      6.654771860602    0.438262992840    2.269663644359
              78 O      6.800314066661    0.488318118848    3.387191161807
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     16 
    Coordinates:
               0 C     -1.239782586264   -0.144838738873    0.723881960147
               1 C     -0.807736226719    0.660705123809   -0.330152315424
               2 C      0.552783771415    0.779909170609   -0.608599860025
               3 C      1.501883803788    0.091908305948    0.161716326803
               4 C      1.056688472225   -0.717003684535    1.217417373876
               5 C     -0.303768800407   -0.832270526114    1.497494781668
               6 C      2.951762147378    0.197779448059   -0.141447239742
               7 C      3.577554747468    1.441676692687   -0.095248176967
               8 C      2.902391933237    2.657432857189    0.263856938972
               9 C      3.770395321943    3.673649064992    0.009214363925
              10 C      4.979514944940    3.070719721066   -0.477986510316
              11 C      6.092467300601    3.805122403994   -0.886776467104
              12 C      7.312582846908    3.188024088393   -1.154590616402
              13 N      7.595348540459    1.858873313368   -0.944764658503
              14 C      8.954007235218    1.750885659824   -1.111921919397
              15 C      9.713763116923    0.602064229870   -0.892835750806
              16 C      9.113780218402   -0.639653191409   -0.697166095236
              17 C      9.852411068231   -1.852740879452   -0.485182582014
              18 C      8.951226886993   -2.870295789228   -0.540540714653
              19 C      7.664920452643   -2.269978184701   -0.757016688746
              20 N      7.768268604638   -0.902219416731   -0.806712922708
              21 C      6.491479626498   -3.006851705593   -0.912035687626
              22 C      5.241407811099   -2.391772380600   -0.902062197349
              23 C      4.002883551590   -3.107285863927   -1.030196806457
              24 C      3.010072987279   -2.215502662908   -0.766377230504
              25 C      3.647596243634   -0.955006661511   -0.506053761285
              26 N      5.009651760846   -1.061328177517   -0.640880372773
              27 C      6.586609594694   -4.482855042051   -1.038906531073
              28 C      7.282768487645   -5.057415810920   -2.111975633700
              29 C      7.388930404686   -6.441770314206   -2.229340242773
              30 C      6.806600292389   -7.273103683648   -1.272772518373
              31 C      6.115587411984   -6.711888332626   -0.198885924787
              32 C      6.004348239530   -5.327734251110   -0.083292769425
              33 C     11.195420657550    0.705660285240   -0.912313168111
              34 C     11.862124180556    1.515704921746    0.018695084903
              35 C     13.252234929698    1.618393452835    0.002164456852
              36 C     13.996151323159    0.917659766085   -0.948560709078
              37 C     13.342498937525    0.112993588048   -1.882619450141
              38 C     11.952707567366    0.005766475963   -1.863941340337
              39 C      9.518828916064    3.007909604362   -1.515588766709
              40 C      8.493084954441    3.900438530252   -1.557673787359
              41 C      5.983169321234    5.282854570680   -0.983824144809
              42 C      5.074074929728    5.872811673857   -1.873344955129
              43 C      4.966673393748    7.259394474599   -1.961591807247
              44 C      5.761460449703    8.077134373761   -1.158505491822
              45 C      6.665321933779    7.500666632901   -0.266017264571
              46 C      6.776563591667    6.114488841268   -0.179995039193
              47 N      4.866692835348    1.702342711754   -0.496513336785
              48 H     -2.306753296992   -0.238271812297    0.941523738506
              49 H     -1.535424312863    1.196599131028   -0.945111949147
              50 H      0.887792663832    1.401769224004   -1.442197350405
              51 H      1.788647696529   -1.253486330464    1.826760689799
              52 H     -0.633924677751   -1.462133880037    2.327325608058
              53 H      3.615275006329    4.740008593036    0.153407854515
              54 H     10.925861603769   -1.915118686983   -0.324464115571
              55 H      9.134731452997   -3.935859154894   -0.427832804029
              56 Ni     6.310195023221    0.399694296532   -0.718770419395
              57 H      3.908618412170   -4.161201049369   -1.280296133402
              58 H      1.936586535604   -2.388426420726   -0.761757546336
              59 H      7.738333963301   -4.407874038719   -2.863288950177
              60 H      7.929966307907   -6.873473367295   -3.074763773290
              61 H      6.893384777548   -8.358670236732   -1.362790396737
              62 H      5.663872878391   -7.356374151670    0.558867402381
              63 H      5.473357432983   -4.891960654303    0.766072098072
              64 H     11.280773937762    2.061764626576    0.766667641957
              65 H     13.757461979356    2.247803853278    0.739234879704
              66 H     15.086141917342    0.999662035250   -0.962594391303
              67 H     13.918539541989   -0.433283862713   -2.634766159184
              68 H     11.442435595173   -0.618802210259   -2.601516029609
              69 H     10.567274508693    3.178303208734   -1.748500819996
              70 H      8.531501368539    4.952660708957   -1.828028050039
              71 H      4.453761919039    5.234872450550   -2.507435155358
              72 H      4.258310941056    7.703657718317   -2.665015062303
              73 H      5.675429604374    9.164339766237   -1.226849858603
              74 H      7.285925976473    8.134518710225    0.371892892791
              75 H      7.477164368894    5.664559897833    0.527271774909
              76 H      1.889357955690    2.721854140517    0.653741868985
              77 C      6.665888936644    0.443546125006    2.336576305490
              78 O      6.816182848538    0.499178684885    3.453540378025
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     17 
    Coordinates:
               0 C     -1.217923301654   -0.150411980847    0.817769116221
               1 C     -0.803304610894    0.653329027210   -0.244121830403
               2 C      0.552610425085    0.776891374274   -0.541878976760
               3 C      1.514800557647    0.095204744306    0.216694634088
               4 C      1.086811915341   -0.713014385202    1.279744370141
               5 C     -0.268966915916   -0.832218468817    1.579425499546
               6 C      2.960217470145    0.203099540267   -0.106648234690
               7 C      3.585735785501    1.447927468250   -0.073446491368
               8 C      2.913488213016    2.668368606884    0.277164231985
               9 C      3.776400011742    3.681722682063   -0.004219799532
              10 C      4.982311218516    3.073248535503   -0.493849362334
              11 C      6.094846609745    3.801634145050   -0.916034545553
              12 C      7.317351819844    3.182368283203   -1.167598802647
              13 N      7.598640123750    1.855419489288   -0.940553087272
              14 C      8.959164062808    1.746066401143   -1.087397418432
              15 C      9.715141424562    0.596824568272   -0.855722477333
              16 C      9.112180238510   -0.645994060718   -0.675390594652
              17 C      9.845874971786   -1.864269928826   -0.472274450985
              18 C      8.943486521815   -2.878775418259   -0.554052053615
              19 C      7.659892464005   -2.272382378378   -0.774198031255
              20 N      7.767149723755   -0.904622291735   -0.801986905501
              21 C      6.483873009608   -3.002819150370   -0.943953659497
              22 C      5.235323680365   -2.385286576206   -0.919298003834
              23 C      3.993294580040   -3.096562522767   -1.041087168372
              24 C      3.006269401392   -2.206661745991   -0.750674002226
              25 C      3.649485383231   -0.949543547401   -0.485520726257
              26 N      5.008953014609   -1.057370373320   -0.640268650577
              27 C      6.575886635363   -4.477034741900   -1.095331258517
              28 C      7.265718536294   -5.034062695494   -2.181395475867
              29 C      7.369456249609   -6.416364127194   -2.322770453431
              30 C      6.791180511708   -7.263425048712   -1.377459731421
              31 C      6.106531619331   -6.719753759611   -0.290714664925
              32 C      5.997560065399   -5.337628453703   -0.151238766098
              33 C     11.196935021649    0.701731122088   -0.855043103540
              34 C     11.849692508968    1.506443183433    0.089984922267
              35 C     13.239393771859    1.613185568113    0.092428950738
              36 C     13.997380834581    0.922416949281   -0.853197219215
              37 C     13.357806540981    0.124072004594   -1.801770552665
              38 C     11.968436781992    0.012522451356   -1.801903907674
              39 C      9.529019410787    3.000214771004   -1.494417738348
              40 C      8.503122331377    3.890749614360   -1.563817797077
              41 C      5.981076322602    5.277324496904   -1.039930549213
              42 C      5.074218695747    5.845503794140   -1.945714883147
              43 C      4.959779434823    7.229539349800   -2.060807199947
              44 C      5.744925176673    8.066467962052   -1.268049515543
              45 C      6.645893303163    7.511811880138   -0.358979944285
              46 C      6.764414198162    6.128105812841   -0.246361102523
              47 N      4.870662552474    1.705053110003   -0.490952766939
              48 H     -2.281323533474   -0.247115491101    1.050548339226
              49 H     -1.541242042696    1.183949737096   -0.850245624872
              50 H      0.873507000028    1.395643911398   -1.382731577811
              51 H      1.829084238077   -1.245143422222    1.879329382342
              52 H     -0.585442904384   -1.460897308056    2.414975460432
              53 H      3.622439172609    4.750253902179    0.125032731390
              54 H     10.917401120808   -1.930248755202   -0.299999585254
              55 H      9.122123536993   -3.946734185969   -0.455549402735
              56 Ni     6.311726129897    0.399774793524   -0.713006428627
              57 H      3.895140534460   -4.147282779543   -1.303351439952
              58 H      1.932303839528   -2.376099902278   -0.732738184726
              59 H      7.717789529811   -4.372384137986   -2.924145940727
              60 H      7.905142525342   -6.834155354990   -3.178216608477
              61 H      6.875927386901   -8.347435160767   -1.486407901490
              62 H      5.657896305546   -7.376630376512    0.458355830682
              63 H      5.471551940846   -4.915767377225    0.708035486728
              64 H     11.257627614870    2.044462118184    0.834413478063
              65 H     13.733376636854    2.238254755509    0.840267387414
              66 H     15.087028859348    1.007923703625   -0.852494299754
              67 H     13.944623228139   -0.413237550723   -2.550801078330
              68 H     11.469411905590   -0.605276233396   -2.552107909467
              69 H     10.581053238944    3.167310420708   -1.713387285994
              70 H      8.543033688461    4.939922884671   -1.846069151629
              71 H      4.461597600553    5.191683541964   -2.570960482515
              72 H      4.253739980663    7.656753741407   -2.776722429510
              73 H      5.653508644789    9.151761517717   -1.357213522925
              74 H      7.258399613382    8.161187774814    0.271089074871
              75 H      7.462060827264    5.695446005319    0.474293500549
              76 H      1.904931873460    2.736028640076    0.677933302246
              77 C      6.671361320516    0.445679496964    2.374714704629
              78 O      6.824102884975    0.504637810446    3.491114354705
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     18 
    Coordinates:
               0 C     -1.167505701446   -0.157988776900    1.012668156463
               1 C     -0.791156581373    0.639607675664   -0.068077890469
               2 C      0.553906198788    0.770493730143   -0.408008887217
               3 C      1.543666233683    0.102829051547    0.326899574500
               4 C      1.153878717861   -0.700747755964    1.408138142981
               5 C     -0.190937137068   -0.827217640795    1.750024480260
               6 C      2.978682581516    0.214595303256   -0.039398696250
               7 C      3.602027803649    1.461602888374   -0.037476839816
               8 C      2.931232063329    2.691831388913    0.285763659069
               9 C      3.783408834109    3.697757654224   -0.047833600535
              10 C      4.987148878065    3.077305580682   -0.530530941953
              11 C      6.100588767125    3.793827998818   -0.972668271594
              12 C      7.329043611637    3.172122221976   -1.185789963529
              13 N      7.605953392024    1.849021214916   -0.930600849750
              14 C      8.969394406720    1.738323989233   -1.032834199103
              15 C      9.716639266368    0.586401063502   -0.785019105557
              16 C      9.108027721026   -0.659230599860   -0.645420202189
              17 C      9.833593136660   -1.888695599981   -0.473090123340
              18 C      8.929192641312   -2.895061660590   -0.607085505744
              19 C      7.649423357222   -2.275056555097   -0.820143178179
              20 N      7.764026926747   -0.908468220661   -0.801262458289
              21 C      6.467677314603   -2.992455124336   -1.010251198947
              22 C      5.222387911459   -2.371057098004   -0.950420377724
              23 C      3.973309850518   -3.076380685695   -1.049633922357
              24 C      2.999807728339   -2.190973245581   -0.706489046329
              25 C      3.654714338780   -0.938407709638   -0.441881426056
              26 N      5.007364318835   -1.048106201180   -0.640174603182
              27 C      6.553227057668   -4.462437962121   -1.207370560236
              28 C      7.221490729452   -4.985598512144   -2.323159259084
              29 C      7.320765870678   -6.362976712773   -2.509307415829
              30 C      6.760706964540   -7.238913643717   -1.579232665886
              31 C      6.098374104318   -6.728831232281   -0.462800191384
              32 C      5.993456618591   -5.351596787767   -0.278729008566
              33 C     11.197941366109    0.693270233935   -0.739551929535
              34 C     11.819025131007    1.474881283891    0.244705882241
              35 C     13.207216210540    1.588201129200    0.290618580648
              36 C     13.995805947077    0.928239082716   -0.650377616660
              37 C     13.387882072774    0.154132513098   -1.638391866040
              38 C     12.000063872826    0.035320583344   -1.681692945045
              39 C      9.551481246479    2.990171979265   -1.434228358443
              40 C      8.527492272976    3.876744391806   -1.553635018665
              41 C      5.977144781050    5.263786774444   -1.150993390696
              42 C      5.076564291917    5.784380486602   -2.092172439900
              43 C      4.946006834198    7.161315971772   -2.262217600098
              44 C      5.709331304047    8.037918525128   -1.489480962419
              45 C      6.603656004972    7.530439329416   -0.545379105006
              46 C      6.737990071630    6.153604931543   -0.377501578316
              47 N      4.879291300463    1.710718288797   -0.483128584309
              48 H     -2.222440082936   -0.260210285497    1.278573832833
              49 H     -1.551084408512    1.159312049745   -0.655879651633
              50 H      0.844228719352    1.382738222622   -1.264602477695
              51 H      1.918272580855   -1.223654326366    1.987529006583
              52 H     -0.477514896285   -1.451975712931    2.599184891945
              53 H      3.629053319038    4.770329217975    0.044127097520
              54 H     10.902188008837   -1.963334993478   -0.286346426009
              55 H      9.099031864493   -3.967503302642   -0.545427288570
              56 Ni     6.315208115014    0.400577206456   -0.701573680740
              57 H      3.866811151266   -4.121640941433   -1.330365390613
              58 H      1.925862134854   -2.354832031059   -0.655768842767
              59 H      7.659492490963   -4.301653281386   -3.053965343217
              60 H      7.838663942842   -6.754132751033   -3.387784121013
              61 H      6.842088259760   -8.319085445541   -1.723296161735
              62 H      5.664323365515   -7.408341009182    0.274626443503
              63 H      5.485320761069   -4.956065277332    0.603364786923
              64 H     11.203307803178    1.988675128254    0.985855848918
              65 H     13.676084976807    2.195017359903    1.068338519991
              66 H     15.084238832298    1.019348690153   -0.615668027332
              67 H     13.998441621819   -0.357977761398   -2.384606135267
              68 H     11.526344382721   -0.561288142953   -2.464014382084
              69 H     10.610890431829    3.152780564594   -1.618828011963
              70 H      8.572063375173    4.922051115703   -1.849611031929
              71 H      4.480882735225    5.097236159583   -2.699273102450
              72 H      4.244974623666    7.551878332281   -3.004468444651
              73 H      5.605903659082    9.117803566928   -1.621405451615
              74 H      7.198422479558    8.212083252414    0.068922970398
              75 H      7.430312601959    5.758242450504    0.370432617950
              76 H      1.929025638232    2.766763168930    0.700631374225
              77 C      6.677218781465    0.443877339118    2.403892372461
              78 O      6.834053097062    0.505649895950    3.519161516094
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     19 
    Coordinates:
               0 C     -1.110221822084   -0.158128627161    1.206818620292
               1 C     -0.775406486874    0.613173407423    0.094292021143
               2 C      0.557070302748    0.748699425491   -0.289977185895
               3 C      1.575424099878    0.111273623530    0.431421984542
               4 C      1.227322880749   -0.667642246250    1.543835488448
               5 C     -0.104820168621   -0.797833255204    1.930472074830
               6 C      2.998464336820    0.225379006383    0.020920648913
               7 C      3.617821708931    1.474341613977   -0.014229058991
               8 C      2.945515058124    2.713074238183    0.277579014567
               9 C      3.787144467749    3.710364582195   -0.103880019433
              10 C      4.990931803981    3.078817865951   -0.575127137725
              11 C      6.106760088427    3.785322442804   -1.029089391263
              12 C      7.341844689163    3.163415069065   -1.200014313483
              13 N      7.613217909800    1.843473716300   -0.923240529402
              14 C      8.978319592018    1.732762952424   -0.979434045840
              15 C      9.716599364239    0.576429998155   -0.723921942383
              16 C      9.103332479658   -0.671738890121   -0.630885823470
              17 C      9.823004036790   -1.910890042186   -0.496422163249
              18 C      8.917191438002   -2.907823939484   -0.678900232019
              19 C      7.639714082456   -2.275195394673   -0.874951355288
              20 N      7.760515859785   -0.911219583526   -0.809853721926
              21 C      6.452200858638   -2.981019120555   -1.075805701896
              22 C      5.210338764607   -2.357637105232   -0.976409534251
              23 C      3.955910231758   -3.060146501683   -1.043838919854
              24 C      2.996845718609   -2.179244393093   -0.653537441528
              25 C      3.662316537193   -0.929243694253   -0.397295812829
              26 N      5.006629864321   -1.039287828226   -0.640615441587
              27 C      6.531109442129   -4.446032696546   -1.313370799380
              28 C      7.173789674368   -4.937957307585   -2.458307042697
              29 C      7.268286855412   -6.309867263104   -2.683929172308
              30 C      6.729767658492   -7.210876093847   -1.764577782791
              31 C      6.093799931129   -6.731533317597   -0.619107407739
              32 C      5.993785862104   -5.359751986858   -0.395343415648
              33 C     11.195887470474    0.684056222937   -0.631675164793
              34 C     11.782259107424    1.431049708123    0.398999906255
              35 C     13.167662201381    1.548846721368    0.491419389968
              36 C     13.987876249339    0.929058251249   -0.449117259869
              37 C     13.414299456949    0.190194061918   -1.483211093858
              38 C     12.029326005331    0.065989724930   -1.572736885266
              39 C      9.573023103895    2.984912584672   -1.365859642216
              40 C      8.552514777918    3.867105561967   -1.533060253178
              41 C      5.973875808746    5.248246863858   -1.255434030442
              42 C      5.095069306062    5.723045560882   -2.240564637570
              43 C      4.948169734975    7.091450994483   -2.459387659105
              44 C      5.672722286562    8.004105987817   -1.691033923519
              45 C      6.544211228527    7.541809129493   -0.703127548837
              46 C      6.695561341780    6.173344981632   -0.486650197064
              47 N      4.888287034338    1.715083238658   -0.483517917178
              48 H     -2.155284698063   -0.263305341787    1.507853672837
              49 H     -1.558274809047    1.108598248469   -0.483355847013
              50 H      0.814424487298    1.339533511003   -1.171273538515
              51 H      2.014653098989   -1.167547341321    2.111646456623
              52 H     -0.358983066209   -1.402457379232    2.803606026182
              53 H      3.630458193987    4.785429499252   -0.049435946969
              54 H     10.889706593485   -1.994842450515   -0.302313744014
              55 H      9.080510569165   -3.983045220535   -0.657688245624
              56 Ni     6.318799232803    0.401514977883   -0.696853898779
              57 H      3.840482939026   -4.101234787357   -1.336408067795
              58 H      1.924568640955   -2.339955817221   -0.567781041413
              59 H      7.595865552344   -4.234490835803   -3.180262615841
              60 H      7.765938992978   -6.676818762158   -3.584735194013
              61 H      6.807441773604   -8.286714017242   -1.939659756063
              62 H      5.676874737100   -7.430775559391    0.109999802571
              63 H      5.506236198231   -4.987841761160    0.508735180202
              64 H     11.141730907989    1.913842247251    1.139350113403
              65 H     13.609424726463    2.128360106789    1.304526128319
              66 H     15.074079109486    1.024171909764   -0.378076747907
              67 H     14.049632751886   -0.290156149193   -2.229229184330
              68 H     11.583170310443   -0.502254192596   -2.391148897294
              69 H     10.638682081552    3.145643591109   -1.512827139054
              70 H      8.603095064984    4.909701258435   -1.838000894888
              71 H      4.529537964941    5.005936390729   -2.841695871313
              72 H      4.265017072554    7.446843044455   -3.235242293461
              73 H      5.556399813620    9.077428088688   -1.860363348312
              74 H      7.107245150288    8.252478434619   -0.092013689595
              75 H      7.368945840796    5.814246734430    0.295999649827
              76 H      1.948383550778    2.795989460517    0.703522076092
              77 C      6.678826070578    0.439292832297    2.388838751562
              78 O      6.839219912795    0.501983031134    3.503104561389
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     20 
    Coordinates:
               0 C     -1.051445737481   -0.152408610321    1.381837899760
               1 C     -0.758830794270    0.587417810059    0.235879141087
               2 C      0.559916510837    0.724025415490   -0.192731095245
               3 C      1.605867621973    0.119073642066    0.517600832655
               4 C      1.300492258937   -0.629231459158    1.663291585282
               5 C     -0.017956771732   -0.760592374278    2.093899136803
               6 C      3.015979437297    0.233367490013    0.064208324600
               7 C      3.628898066804    1.483428566382   -0.013555573604
               8 C      2.950281669642    2.727916441590    0.238295240294
               9 C      3.784002224949    3.716710313407   -0.179973555620
              10 C      4.991319283882    3.076430807314   -0.631035773608
              11 C      6.111542120811    3.776407624659   -1.084088573425
              12 C      7.353342568570    3.156918024724   -1.208895416205
              13 N      7.618574406137    1.839418127928   -0.917485885504
              14 C      8.984128601194    1.730118078875   -0.926326115059
              15 C      9.714315333855    0.568132124382   -0.672649487307
              16 C      9.098313931728   -0.681941577381   -0.630117480888
              17 C      9.815461563984   -1.927413680752   -0.538060713864
              18 C      8.909086461611   -2.915495787178   -0.760763859876
              19 C      7.631953350161   -2.273723496434   -0.934377229173
              20 N      7.756921102854   -0.913266328742   -0.826384524466
              21 C      6.439330130032   -2.972141924902   -1.133078189512
              22 C      5.200700121794   -2.349608205183   -0.991202455355
              23 C      3.943834843637   -3.052768408941   -1.019570348172
              24 C      2.998572095277   -2.175662143963   -0.590058657333
              25 C      3.671018766602   -0.924783091154   -0.355920159185
              26 N      5.006468771980   -1.034330946866   -0.640379646699
              27 C      6.512219674003   -4.432331437943   -1.402316858081
              28 C      7.116628569878   -4.898326079534   -2.578477869167
              29 C      7.205607713306   -6.265225583421   -2.835399454682
              30 C      6.700165155193   -7.185847327922   -1.916708615683
              31 C      6.103455045550   -6.731899613040   -0.740136015416
              32 C      6.008877111984   -5.365160627234   -0.484715479889
              33 C     11.190045262610    0.675525762678   -0.537017021181
              34 C     11.742007373115    1.387976451310    0.536447657604
              35 C     13.123298451513    1.510146780562    0.671317502953
              36 C     13.972826111066    0.930511551795   -0.269480108933
              37 C     13.432902548316    0.226474071238   -1.345715174602
              38 C     12.052116461511    0.097456675159   -1.477796691468
              39 C      9.590537225761    2.985318677304   -1.286510348678
              40 C      8.574749944801    3.863338550203   -1.497463768687
              41 C      5.972685839676    5.232907884834   -1.345651896483
              42 C      5.120025057489    5.673151923173   -2.369027613679
              43 C      4.961317059710    7.034319968063   -2.622362791812
              44 C      5.647511281075    7.973082915809   -1.850354555233
              45 C      6.492571167378    7.544555505512   -0.825171949722
              46 C      6.656058107901    6.183310855393   -0.573878402145
              47 N      4.894497208924    1.716322480345   -0.498570829582
              48 H     -2.085720650348   -0.258187687930    1.717658066868
              49 H     -1.564238433818    1.057570588646   -0.332902880282
              50 H      0.784134580070    1.291328743462   -1.098919203926
              51 H      2.110326134157   -1.104767333737    2.221321588417
              52 H     -0.239372927482   -1.341558099424    2.992243309160
              53 H      3.621783997516    4.792297510445   -0.162631167271
              54 H     10.881524499086   -2.020292323324   -0.343388610953
              55 H      9.070145619591   -3.991279764989   -0.778514367201
              56 Ni     6.320857290211    0.401560633828   -0.700472914405
              57 H      3.819017496410   -4.091946546451   -1.314689896579
              58 H      1.929974178736   -2.337299597617   -0.467194685216
              59 H      7.513466226849   -4.179299922110   -3.299354381904
              60 H      7.673204397542   -6.612470850816   -3.759979243641
              61 H      6.773323041865   -8.257646340334   -2.116578462875
              62 H      5.712794632915   -7.446757701551   -0.011671604342
              63 H      5.551756339242   -5.012319306774    0.442722145595
              64 H     11.078217499221    1.841615713495    1.275278176600
              65 H     13.538491218672    2.062641294581    1.517099984618
              66 H     15.055663044740    1.029939714188   -0.165640402588
              67 H     14.091189837303   -0.222196670275   -2.091878477326
              68 H     11.633025466801   -0.443276076821   -2.328950611997
              69 H     10.660895080156    3.148469124562   -1.391115886714
              70 H      8.633414058482    4.905388699013   -1.803112208810
              71 H      4.584024599718    4.935013854794   -2.971466546133
              72 H      4.299209862852    7.363178842530   -3.427551346117
              73 H      5.521647027384    9.040730967040   -2.046222504386
              74 H      7.024866288661    8.275741601230   -0.211055349065
              75 H      7.307800562898    5.851795328145    0.238455558975
              76 H      1.954728947179    2.819454141571    0.665653344655
              77 C      6.670903455443    0.434427195996    2.328426230693
              78 O      6.832837316124    0.497850452710    3.442199210334
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     21 
    Coordinates:
               0 C     -0.996923821571   -0.144246133313    1.535008173016
               1 C     -0.741699308035    0.564241936852    0.360665218474
               2 C      0.564042909977    0.699989505566   -0.106625440751
               3 C      1.633623099429    0.125730399933    0.593729309867
               4 C      1.366041394908   -0.591461717970    1.768286217232
               5 C      0.060439588526   -0.722132529628    2.237083122280
               6 C      3.031135785673    0.237634095149    0.102208732601
               7 C      3.636021666929    1.487938382462   -0.019084776985
               8 C      2.952956929130    2.735244642048    0.201230704974
               9 C      3.777926521563    3.716435613823   -0.253611586302
              10 C      4.987054399399    3.070651871814   -0.690224079100
              11 C      6.110960757151    3.766503034724   -1.141745379924
              12 C      7.358639947565    3.150627885906   -1.226016549818
              13 N      7.618880842321    1.837022257517   -0.916818272057
              14 C      8.984026287192    1.729396145649   -0.883152587202
              15 C      9.707719288590    0.562638619619   -0.627884852053
              16 C      9.091169050329   -0.688447276756   -0.627717971656
              17 C      9.806637791348   -1.936285849531   -0.567587981799
              18 C      8.901531408486   -2.917025929832   -0.830140973433
              19 C      7.625333800305   -2.270746182103   -0.986954324695
              20 N      7.752530661554   -0.914276721184   -0.842733432131
              21 C      6.429462741754   -2.965133410922   -1.181702139520
              22 C      5.193533272782   -2.346528808501   -0.999029804962
              23 C      3.937689995048   -3.051125672056   -0.991200721102
              24 C      3.003820504967   -2.177151774241   -0.529334251642
              25 C      3.680052239178   -0.925568324629   -0.314136224171
              26 N      5.007005820795   -1.034245474541   -0.635258036933
              27 C      6.498449779358   -4.419239500274   -1.481651921161
              28 C      7.078287358808   -4.859193539775   -2.680340402323
              29 C      7.164144169742   -6.220449339945   -2.967202861437
              30 C      6.679765019970   -7.160493048495   -2.056654612507
              31 C      6.108944666871   -6.732427791516   -0.857414154143
              32 C      6.018007782628   -5.371406559784   -0.571447035224
              33 C     11.179118559845    0.669011680399   -0.453274881866
              34 C     11.700185659151    1.367844385762    0.645127739311
              35 C     13.077337707274    1.491817160718    0.816882297861
              36 C     13.952912153854    0.926982811603   -0.111264409255
              37 C     13.443487448248    0.236021591385   -1.211482441241
              38 C     12.066725030979    0.106483053666   -1.381370610577
              39 C      9.598240388399    2.985002731473   -1.227000344347
              40 C      8.586774647364    3.858307491041   -1.479405604177
              41 C      5.969944845570    5.217676316910   -1.428315232506
              42 C      5.135732798107    5.637781140770   -2.474325849256
              43 C      4.972638013888    6.994295039583   -2.749035871806
              44 C      5.635241678844    7.948490965542   -1.976304305069
              45 C      6.461365928411    7.539965401013   -0.929046037044
              46 C      6.629568560738    6.183472659894   -0.656185165001
              47 N      4.895699830014    1.714296917269   -0.521159047151
              48 H     -2.021082312963   -0.249558039408    1.900791945902
              49 H     -1.566211399792    1.009899051151   -0.200543032603
              50 H      0.758520470249    1.242608068337   -1.034520683123
              51 H      2.194751047342   -1.043230408739    2.318388784117
              52 H     -0.131845918444   -1.278774367212    3.157316525248
              53 H      3.608409156742    4.790725380846   -0.265762496095
              54 H     10.871205153699   -2.037566341244   -0.368857492645
              55 H      9.064381913641   -3.991214521373   -0.880769923888
              56 Ni     6.319821727384    0.400732472890   -0.712044071506
              57 H      3.802734700535   -4.088717169501   -1.287125614348
              58 H      1.940026911954   -2.342970597755   -0.375158298870
              59 H      7.459288883311   -4.124325804461   -3.394236203188
              60 H      7.613088724738   -6.547841244576   -3.908574198433
              61 H      6.750064914231   -8.227816017385   -2.280241821009
              62 H      5.735670008746   -7.462999816864   -0.135190462889
              63 H      5.581624376883   -5.038482484690    0.373503812380
              64 H     11.015883987453    1.811453997940    1.372893976760
              65 H     13.468326414846    2.033592624642    1.681791329804
              66 H     15.032614047956    1.027458817622    0.021588907016
              67 H     14.122425288125   -0.201638773316   -1.947614100054
              68 H     11.672130798308   -0.424769930768   -2.250908720503
              69 H     10.670711573790    3.152926995818   -1.296651048063
              70 H      8.654622040245    4.898173827921   -1.790562751118
              71 H      4.617634473082    4.888533026902   -3.077759997294
              72 H      4.325179426675    7.307066159875   -3.571754348488
              73 H      5.505137778147    9.012407627007   -2.188777135313
              74 H      6.974833228119    8.282614783668   -0.313602387422
              75 H      7.265328231324    5.868552817833    0.174298509421
              76 H      1.960511677101    2.836445873856    0.634097956673
              77 C      6.664553406288    0.437551038264    2.286698315344
              78 O      6.829554666928    0.506556799628    3.400037380898
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     22 
    Coordinates:
               0 C     -0.953862988004   -0.128770228887    1.645651490101
               1 C     -0.725703970955    0.556933774921    0.451236140020
               2 C      0.570000081656    0.687841936247   -0.044756455071
               3 C      1.655996611926    0.133853399662    0.648897809527
               4 C      1.416115409965   -0.559483365843    1.844563544130
               5 C      0.120137212331   -0.687218219639    2.340657609175
               6 C      3.043183676934    0.239329630376    0.128336776588
               7 C      3.637341880385    1.489150421677   -0.041438321664
               8 C      2.946184238225    2.736467889418    0.143091438086
               9 C      3.765956424660    3.711997313834   -0.334861445639
              10 C      4.979527749846    3.063517865895   -0.752852553644
              11 C      6.109154892007    3.759643527507   -1.189927812440
              12 C      7.363212912611    3.149244736360   -1.234470539769
              13 N      7.617771709048    1.837656652931   -0.917820450980
              14 C      8.981396126459    1.730770599733   -0.842995382504
              15 C      9.699816948575    0.557822616486   -0.600198028126
              16 C      9.084993153676   -0.693905994812   -0.646400008997
              17 C      9.800653632377   -1.941678591720   -0.618436303549
              18 C      8.896612467783   -2.916786134110   -0.908570046636
              19 C      7.620336213996   -2.268940803964   -1.046552910570
              20 N      7.748836145092   -0.916007474485   -0.873087484592
              21 C      6.422071877134   -2.964660718393   -1.217843272374
              22 C      5.189501598577   -2.353372859495   -0.987411857629
              23 C      3.938136984629   -3.061647133095   -0.935073984953
              24 C      3.014458980292   -2.187799126868   -0.450202425016
              25 C      3.690453600163   -0.932243804776   -0.268183965260
              26 N      5.009050624837   -1.041258673287   -0.622393536157
              27 C      6.488236497881   -4.413974266426   -1.537568791534
              28 C      7.028962060360   -4.835791565953   -2.760361284393
              29 C      7.112633288190   -6.192893839988   -3.067080102689
              30 C      6.665588599641   -7.146061150795   -2.152588460121
              31 C      6.136134319796   -6.736280099556   -0.928819588069
              32 C      6.047347375695   -5.379574356493   -0.622472323449
              33 C     11.166545058643    0.663037801213   -0.390815153857
              34 C     11.660467393640    1.340618614627    0.733382417560
              35 C     13.033506556530    1.466099571680    0.937073803364
              36 C     13.931187306544    0.924478065617    0.015089183525
              37 C     13.448678736390    0.255657865450   -1.110679997310
              38 C     12.075927982468    0.125005175748   -1.313122334785
              39 C      9.602253292282    2.988427553329   -1.161225693386
              40 C      8.596539482112    3.858845428877   -1.449309997191
              41 C      5.968497023765    5.207124571772   -1.491527059637
              42 C      5.154348352337    5.619842441358   -2.555301154552
              43 C      4.990893749533    6.974647488718   -2.838201423100
              44 C      5.632024127774    7.935551171176   -2.057079174305
              45 C      6.437218075298    7.534777693804   -0.992004338567
              46 C      6.605596862780    6.180119794028   -0.710494884889
              47 N      4.893149686999    1.710432083504   -0.553450534852
              48 H     -1.970310906275   -0.231385241390    2.033138338066
              49 H     -1.563515039985    0.987737834652   -0.104301963732
              50 H      0.742959846417    1.213033290134   -0.987944131709
              51 H      2.257749783956   -0.996513626201    2.389412865302
              52 H     -0.050949730348   -1.226119113531    3.276651636292
              53 H      3.585706193900    4.783984063284   -0.371115253811
              54 H     10.863982806228   -2.052759179118   -0.419622849908
              55 H      9.065355226015   -3.988712863970   -0.984247121727
              56 Ni     6.317807769366    0.398360828089   -0.733867228108
              57 H      3.791475021303   -4.100560469444   -1.219826999128
              58 H      1.957244173651   -2.361802210880   -0.263024368247
              59 H      7.380599665576   -4.089777449794   -3.476687568824
              60 H      7.530628120565   -6.506534490100   -4.026738303837
              61 H      6.733937736736   -8.210077542578   -2.391882828818
              62 H      5.794245425390   -7.477655241561   -0.203231888961
              63 H      5.646048439725   -5.061243809089    0.342290775254
              64 H     10.958732852503    1.767240623560    1.455299360647
              65 H     13.402926477360    1.990437629868    1.822322952251
              66 H     15.007766551655    1.026248247538    0.172748778588
              67 H     14.145145537675   -0.163208506129   -1.842300360558
              68 H     11.702696505824   -0.388722911114   -2.202484125521
              69 H     10.675092313785    3.164864418291   -1.195960911246
              70 H      8.677665845811    4.897780840349   -1.759438406665
              71 H      4.651848584129    4.867741440224   -3.167361546068
              72 H      4.358832525336    7.280455729704   -3.674912646661
              73 H      5.500495977002    8.997914053139   -2.276315377267
              74 H      6.933622225085    8.281357002147   -0.368448170506
              75 H      7.222960172485    5.871973873735    0.135399966692
              76 H      1.953140754531    2.847847609103    0.571509161548
              77 C      6.663769086983    0.441082399968    2.206748026582
              78 O      6.837351034728    0.517777493749    3.318923060264
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     23 
    Coordinates:
               0 C     -0.902051184437   -0.125262973559    1.774986195549
               1 C     -0.700527656303    0.547180404363    0.569376560201
               2 C      0.584583477319    0.679447964026    0.046587856073
               3 C      1.686950375068    0.139865026225    0.724217317535
               4 C      1.473361478830   -0.541365987154    1.931100533478
               5 C      0.188001116126   -0.669622872840    2.454323465767
               6 C      3.063105971497    0.243881405345    0.174885781443
               7 C      3.647369304805    1.494306169808   -0.029536284568
               8 C      2.955972310143    2.744030131918    0.137093295910
               9 C      3.765171722780    3.710226853923   -0.379118994581
              10 C      4.977546093228    3.057226379975   -0.792730964713
              11 C      6.109430536983    3.747157989986   -1.237270665397
              12 C      7.367397838569    3.141293440949   -1.251338647277
              13 N      7.617714925005    1.834696913568   -0.912006467272
              14 C      8.978725399196    1.727705190877   -0.805975308177
              15 C      9.691670005303    0.551690191491   -0.554407078298
              16 C      9.079371561290   -0.700776422703   -0.630623773507
              17 C      9.791894611711   -1.950323752740   -0.620129937466
              18 C      8.889816166660   -2.917202406614   -0.945858618818
              19 C      7.615642891837   -2.265208019867   -1.082627161852
              20 N      7.746367035844   -0.917269126244   -0.879080947701
              21 C      6.413327432899   -2.955257096845   -1.260572466235
              22 C      5.183742058623   -2.349130218320   -0.997300381491
              23 C      3.933433505014   -3.056188784020   -0.922254863696
              24 C      3.023530664858   -2.186954856097   -0.400915706938
              25 C      3.703307546377   -0.932352677203   -0.226305867602
              26 N      5.011812341231   -1.041221896946   -0.614148721027
              27 C      6.474998560499   -4.396537135398   -1.615015274296
              28 C      7.012157124824   -4.788804061276   -2.849444080198
              29 C      7.091371390172   -6.137887339355   -3.190707560485
              30 C      6.642203908421   -7.113162674953   -2.299900084353
              31 C      6.116385191154   -6.733268053943   -1.064573901035
              32 C      6.033277051772   -5.384628692293   -0.723277475692
              33 C     11.153375967895    0.657657231947   -0.311733082665
              34 C     11.620543440533    1.331594663810    0.826081202555
              35 C     12.988365828022    1.461067852238    1.060749254318
              36 C     13.908237811494    0.926123143842    0.157297253089
              37 C     13.452972794161    0.261192801390   -0.981968428224
              38 C     12.085307113317    0.127122336980   -1.215765950358
              39 C      9.604540663252    2.983515324409   -1.120685934164
              40 C      8.604572876348    3.849586930058   -1.444030452313
              41 C      5.965729495013    5.187052578797   -1.571197153495
              42 C      5.147722926818    5.574623428696   -2.641950245920
              43 C      4.978559031029    6.922480265801   -2.953134327043
              44 C      5.618458682794    7.902671877688   -2.194581157360
              45 C      6.427794260201    7.527541248902   -1.122529527001
              46 C      6.600584206953    6.179831775311   -0.812068310061
              47 N      4.894885696916    1.709242798769   -0.563259443758
              48 H     -1.910302562197   -0.228808631401    2.183454107585
              49 H     -1.550886746000    0.966090645592    0.025642053935
              50 H      0.735799128822    1.191732256298   -0.906336368130
              51 H      2.327216675490   -0.967210026778    2.463982829573
              52 H      0.038080085791   -1.197926573900    3.399034322990
              53 H      3.579458908188    4.780237034718   -0.437276878924
              54 H     10.851711314799   -2.069932783389   -0.408843626786
              55 H      9.059159314663   -3.987199471754   -1.043109084259
              56 Ni     6.317982682975    0.397071392367   -0.737921122966
              57 H      3.776534679279   -4.091808028285   -1.213737126940
              58 H      1.971689291416   -2.363920072828   -0.188034318553
              59 H      7.364387098998   -4.025221501827   -3.547616989161
              60 H      7.506582409221   -6.428101834098   -4.159079978950
              61 H      6.705940161630   -8.170953691522   -2.566644191584
              62 H      5.773021064766   -7.492368673422   -0.357185372474
              63 H      5.635473249167   -5.090614174379    0.250994576206
              64 H     10.901325989562    1.752562884184    1.534018630745
              65 H     13.336221547507    1.983486717222    1.955882489257
              66 H     14.980775443357    1.030796626066    0.339315558906
              67 H     14.167098215984   -0.151658170109   -1.699766645985
              68 H     11.733531142844   -0.381782645519   -2.116584118542
              69 H     10.677397592205    3.162694081987   -1.131668026588
              70 H      8.694181791436    4.884613197629   -1.764267675080
              71 H      4.645187126944    4.807907321085   -3.236578647537
              72 H      4.342404420744    7.207890193789   -3.794449723491
              73 H      5.482712783715    8.959624892055   -2.436422373869
              74 H      6.923465180629    8.289345477433   -0.516062315860
              75 H      7.219900163024    5.891866833961    0.040224877015
              76 H      1.969190146156    2.864580663275    0.577327892418
              77 C      6.669099924174    0.447660643345    2.229712241102
              78 O      6.849031222666    0.533070145479    3.340455535064
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     24 
    Coordinates:
               0 C     -0.948898469301   -0.128637230793    1.663817355197
               1 C     -0.718752603657    0.548874170798    0.467137656905
               2 C      0.577776004652    0.680910532277   -0.026339847624
               3 C      1.663527896158    0.134880229820    0.671116714372
               4 C      1.420931249826   -0.551402162310    1.868906545441
               5 C      0.124249222759   -0.678443905913    2.363430527656
               6 C      3.050289366345    0.239090990752    0.149895055164
               7 C      3.637749580277    1.490102880101   -0.039135070075
               8 C      2.948001022925    2.738763127040    0.142959772886
               9 C      3.763690203012    3.710712153947   -0.348991190715
              10 C      4.976995833374    3.061152201423   -0.764405941823
              11 C      6.108247323941    3.756449864299   -1.198705146832
              12 C      7.363986265690    3.148764953079   -1.232551472949
              13 N      7.616307064460    1.838199638276   -0.907261253749
              14 C      8.979979455016    1.729725083710   -0.830938317459
              15 C      9.697854509520    0.556097260327   -0.588715735445
              16 C      9.085429255452   -0.696544302426   -0.641281404240
              17 C      9.799775128059   -1.944531909183   -0.614139497555
              18 C      8.896532690654   -2.917901025748   -0.912184937492
              19 C      7.621133988594   -2.269707737907   -1.050830680065
              20 N      7.749397401700   -0.917202702743   -0.872215714618
              21 C      6.421574142974   -2.965517028912   -1.219378116191
              22 C      5.189956477287   -2.358074139451   -0.973438744539
              23 C      3.940101801908   -3.066278562517   -0.909544065031
              24 C      3.021422082620   -2.192597473266   -0.414158389866
              25 C      3.698207820199   -0.936390671550   -0.238419484332
              26 N      5.013133677528   -1.045759133601   -0.605991892457
              27 C      6.486457403685   -4.410712500269   -1.556092174956
              28 C      7.042500571473   -4.818443649484   -2.777364026725
              29 C      7.123591516691   -6.171304109820   -3.102448861132
              30 C      6.656558484967   -7.135839282234   -2.208590981690
              31 C      6.110789795442   -6.740769589344   -0.986456844520
              32 C      6.026299066123   -5.388301411001   -0.661343164171
              33 C     11.163626188133    0.663355750081   -0.373691370990
              34 C     11.653902758188    1.348731025534    0.747158627616
              35 C     13.025911104517    1.477156918832    0.955161151376
              36 C     13.927366853801    0.929179246565    0.042013782743
              37 C     13.449397363345    0.252198683558   -1.080461380634
              38 C     12.077529638729    0.119174753833   -1.287498358056
              39 C      9.602146873871    2.985775768998   -1.151205060922
              40 C      8.598166758587    3.857032329397   -1.442269983498
              41 C      5.967063489259    5.201261911647   -1.511472113610
              42 C      5.139369209222    5.609297036031   -2.567324995711
              43 C      4.976027892460    6.962341509222   -2.858289820229
              44 C      5.632051644292    7.928050034253   -2.094605153906
              45 C      6.451686959970    7.532874506839   -1.036966676925
              46 C      6.618358701997    6.180003428289   -0.746856601229
              47 N      4.891076513405    1.708907750916   -0.558114425752
              48 H     -1.966046699306   -0.231744230887    2.049538892326
              49 H     -1.555304663099    0.972083055310   -0.092555023476
              50 H      0.751439262054    1.196061062348   -0.972999427693
              51 H      2.260957154267   -0.981192697202    2.418380659855
              52 H     -0.047677884614   -1.210131863071    3.301677842063
              53 H      3.580149076529    4.781966143608   -0.389443254553
              54 H     10.861275729853   -2.059909672422   -0.410299690242
              55 H      9.067393016921   -3.989104653350   -0.991184990388
              56 Ni     6.317743078629    0.396641496358   -0.733221008951
              57 H      3.787967436756   -4.105322026164   -1.191036488820
              58 H      1.966474717721   -2.369594011808   -0.217398445972
              59 H      7.407673734794   -4.063323137087   -3.478585686939
              60 H      7.553699925624   -6.473109832512   -4.060925631726
              61 H      6.721432290880   -8.196664084715   -2.462698607500
              62 H      5.752883101453   -7.491303625190   -0.276607554084
              63 H      5.612913217396   -5.083320547400    0.303282115463
              64 H     10.948835807160    1.778539694348    1.463363082456
              65 H     13.391816358938    2.009045528518    1.837072222702
              66 H     15.003148805996    1.032690206126    0.203274227415
              67 H     14.149177648898   -0.171202336267   -1.805576214475
              68 H     11.707222927367   -0.398826385225   -2.175446604037
              69 H     10.674692876213    3.163895393725   -1.184813644705
              70 H      8.685047665808    4.894476251336   -1.755261139530
              71 H      4.624497063682    4.854347300537   -3.166868917764
              72 H      4.331853101027    7.263387922177   -3.688187669070
              73 H      5.501297823676    8.989024470013   -2.321056749377
              74 H      6.960440917641    8.283269534970   -0.426603855426
              75 H      7.246146435885    5.875570297326    0.093952778782
              76 H      1.958001404360    2.855308330917    0.576779996280
              77 C      6.669395164847    0.449396509545    2.239075015993
              78 O      6.849057322513    0.535652694766    3.349589479746
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     25 
    Coordinates:
               0 C     -0.939471982426   -0.126584496925    1.690487083761
               1 C     -0.715156524414    0.559003891314    0.496241013002
               2 C      0.578751241247    0.690203772882   -0.004569835721
               3 C      1.668115525697    0.136769538145    0.683567800244
               4 C      1.431311319539   -0.556654921914    1.879290607975
               5 C      0.137196643622   -0.684575636823    2.380351015692
               6 C      3.052359798270    0.241127194104    0.155130303327
               7 C      3.638018475655    1.492484319625   -0.038901094657
               8 C      2.946971966028    2.741468549245    0.137689531345
               9 C      3.762166222277    3.712056478365   -0.357358043003
              10 C      4.975951431784    3.061305848712   -0.771746395136
              11 C      6.108413802044    3.755644248455   -1.205943727285
              12 C      7.364703645899    3.148438445955   -1.232930176029
              13 N      7.615686670664    1.837738431224   -0.906117979146
              14 C      8.978956234255    1.729103815283   -0.824261063320
              15 C      9.696140232656    0.554643402368   -0.581224979259
              16 C      9.084038786192   -0.697893757846   -0.641551164289
              17 C      9.797967638796   -1.946607674593   -0.618918264367
              18 C      8.894669287709   -2.917751574003   -0.924132674932
              19 C      7.619059291427   -2.268272597841   -1.060324303521
              20 N      7.747864443513   -0.916694844429   -0.875842882929
              21 C      6.418606584731   -2.963512644552   -1.228384930479
              22 C      5.187677708172   -2.356660504478   -0.976188724104
              23 C      3.937524186968   -3.064875869687   -0.906845024456
              24 C      3.021630656120   -2.191480446844   -0.406229252099
              25 C      3.699386241468   -0.934872998367   -0.234112352784
              26 N      5.012616280358   -1.044376274449   -0.607162117687
              27 C      6.483757853189   -4.408000603926   -1.568577931401
              28 C      7.026278260632   -4.811232794181   -2.796729990703
              29 C      7.108494604897   -6.162946852546   -3.126115307463
              30 C      6.658083223246   -7.131086897840   -2.229128586961
              31 C      6.127129505899   -6.740607001523   -0.999828802598
              32 C      6.040207667838   -5.389251832945   -0.670878456521
              33 C     11.161121076437    0.661290123821   -0.359794775444
              34 C     11.646255517563    1.337726581876    0.768276966523
              35 C     13.017257181486    1.464834077069    0.983650186328
              36 C     13.923068881736    0.925253331627    0.070513484318
              37 C     13.450277498230    0.257493959237   -1.059217247217
              38 C     12.079469004709    0.125440077576   -1.273446808880
              39 C      9.602608152883    2.985463194924   -1.142626918792
              40 C      8.600045650893    3.856067708069   -1.440675832582
              41 C      5.966616837104    5.199239578117   -1.524622625452
              42 C      5.148689968241    5.600541341462   -2.590138231042
              43 C      4.984822844174    6.951850014316   -2.888821334681
              44 C      5.629966265109    7.922439422060   -2.122680486501
              45 C      6.439213949223    7.533959695258   -1.055022352253
              46 C      6.607088756634    6.182862775038   -0.757689232365
              47 N      4.890843546489    1.710003775233   -0.559990269038
              48 H     -1.954571288513   -0.229616540028    2.081721323489
              49 H     -1.554647350306    0.989262599908   -0.055758798040
              50 H      0.747786797290    1.212208239729   -0.949403643621
              51 H      2.274265346800   -0.993174715961    2.421131664576
              52 H     -0.030173547732   -1.223303629731    3.316393078491
              53 H      3.578289742102    4.783109396485   -0.401936416593
              54 H     10.859275988781   -2.063336500787   -0.412950727981
              55 H      9.064527528145   -3.988793828673   -1.007983437336
              56 Ni     6.316991524743    0.397002777819   -0.734125623581
              57 H      3.784086606274   -4.103668067637   -1.188664067172
              58 H      1.967522350347   -2.367935480520   -0.204489887761
              59 H      7.378897512159   -4.053521446531   -3.500251258234
              60 H      7.527315317174   -6.460995302501   -4.090110062111
              61 H      6.724774970545   -8.191056456948   -2.486214534416
              62 H      5.783162055943   -7.493801721484   -0.287345489538
              63 H      5.639851293143   -5.088299886211    0.299655378125
              64 H     10.937841917916    1.760502699848    1.484719412589
              65 H     13.379085179728    1.989103138634    1.871234664364
              66 H     14.998115421925    1.027859907482    0.237551358944
              67 H     14.153426963327   -0.159179063250   -1.784279812620
              68 H     11.713275329313   -0.384693533502   -2.167116899348
              69 H     10.675358914138    3.162865189051   -1.172445328121
              70 H      8.687989736625    4.892923210125   -1.756063347484
              71 H      4.642690280044    4.841484705988   -3.191419254967
              72 H      4.349040622957    7.247657754376   -3.726528585258
              73 H      5.498691087348    8.982081095971   -2.354944600978
              74 H      6.938730382909    8.288361490808   -0.442615355955
              75 H      7.226102273757    5.883735190777    0.090893338173
              76 H      1.956813050742    2.858478793919    0.571106291419
              77 C      6.667099789122    0.448964801352    2.235445754066
              78 O      6.848013148389    0.536573815843    3.345461049460
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     26 
    Coordinates:
               0 C     -0.930782769506   -0.124330935768    1.712810413714
               1 C     -0.712624542389    0.549779546332    0.511104567332
               2 C      0.579082084338    0.680518608587    0.004715968432
               3 C      1.672624491774    0.138236837241    0.694602214640
               4 C      1.441916394416   -0.544072371235    1.897692440865
               5 C      0.149990308184   -0.671477643821    2.404347703862
               6 C      3.054881174035    0.242037035964    0.160738623535
               7 C      3.637514759124    1.493294053167   -0.043693692332
               8 C      2.944173982419    2.742448700916    0.122936742591
               9 C      3.758974017441    3.711113087431   -0.376328913830
              10 C      4.974821709269    3.059567985679   -0.783617490615
              11 C      6.109132712012    3.753617292342   -1.213777571752
              12 C      7.366269798582    3.147766798931   -1.231243020055
              13 N      7.616056066808    1.837051151663   -0.903835830835
              14 C      8.978615325542    1.728469494675   -0.814042015061
              15 C      9.695338564646    0.552975695664   -0.573713550604
              16 C      9.084123163724   -0.699693885752   -0.643589665270
              17 C      9.798282454163   -1.948556149971   -0.630647906537
              18 C      8.894561060612   -2.918013195296   -0.939890135076
              19 C      7.618430383568   -2.267697030152   -1.070257809353
              20 N      7.747925216938   -0.917347378008   -0.878769003801
              21 C      6.417095413064   -2.962693122958   -1.234241761614
              22 C      5.187513532351   -2.357434516585   -0.971842716635
              23 C      3.938540663547   -3.066963959270   -0.891842161847
              24 C      3.025267538847   -2.193540368285   -0.386703256153
              25 C      3.702538672761   -0.935280082310   -0.223201210245
              26 N      5.013669380480   -1.045021093980   -0.602938719619
              27 C      6.481049083428   -4.406060383683   -1.579678885750
              28 C      7.016189612687   -4.803990126786   -2.813008582841
              29 C      7.097212914871   -6.154291886712   -3.148368766617
              30 C      6.652139058049   -7.126327389090   -2.252592124457
              31 C      6.128338012062   -6.741083633012   -1.018344330881
              32 C      6.043282732765   -5.391137846873   -0.683166008311
              33 C     11.159505045563    0.659656607142   -0.347151776756
              34 C     11.639814295532    1.332007351796    0.785650637291
              35 C     13.009783577368    1.460049150331    1.006254019804
              36 C     13.919440579208    0.925685987467    0.093621630548
              37 C     13.451385651502    0.262370109517   -1.040939983316
              38 C     12.081633046979    0.129679537343   -1.260534641945
              39 C      9.603629720779    2.985991605560   -1.125819036260
              40 C      8.602604732815    3.856388405563   -1.429738876485
              41 C      5.967438325870    5.196516592294   -1.535722662184
              42 C      5.155050822291    5.594279060925   -2.607038516361
              43 C      4.990409866548    6.944742967498   -2.909123608328
              44 C      5.629422021926    7.917821550126   -2.140695915583
              45 C      6.433093540944    7.532711694339   -1.067291983977
              46 C      6.601569372122    6.182520651079   -0.766464652217
              47 N      4.890524115671    1.709507392316   -0.564791073205
              48 H     -1.944171368739   -0.227027781818    2.108402624240
              49 H     -1.555319964292    0.971118312998   -0.042380572602
              50 H      0.743067401518    1.192964186376   -0.946025570227
              51 H      2.288027192610   -0.971953960371    2.440996289119
              52 H     -0.012461893041   -1.201344992113    3.346097166443
              53 H      3.573672286154    4.781623778086   -0.428036539447
              54 H     10.859823418416   -2.066602344428   -0.426983102724
              55 H      9.064255379139   -3.988676439527   -1.030155168845
              56 Ni     6.317366807054    0.396359556764   -0.733845825751
              57 H      3.784069073466   -4.106464820633   -1.170572874210
              58 H      1.972727568568   -2.370746227080   -0.177641764176
              59 H      7.364611090802   -4.043152944328   -3.515580533639
              60 H      7.510736099988   -6.448195326069   -4.116154495545
              61 H      6.717411848989   -8.185182880532   -2.514489968322
              62 H      5.788301869379   -7.497394530339   -0.306920840976
              63 H      5.648184647609   -5.094479872216    0.291143702573
              64 H     10.928303352009    1.751124717963    1.501439045453
              65 H     13.367898413799    1.981191708895    1.897431742622
              66 H     14.993693060828    1.029069772735    0.264728295669
              67 H     14.157559636529   -0.150032417840   -1.765610523330
              68 H     11.719072474187   -0.376728690729   -2.157980478067
              69 H     10.676470537475    3.164034842629   -1.148194347703
              70 H      8.692122593704    4.893762161725   -1.742908983073
              71 H      4.653611079115    4.833092544370   -3.209779571988
              72 H      4.358805187528    7.237931511867   -3.751232812354
              73 H      5.497597717533    8.976793362610   -2.375574151791
              74 H      6.927664007261    8.289162036944   -0.453155922509
              75 H      7.216343525780    5.885924597013    0.086371263861
              76 H      1.953187991283    2.860860659168    0.553781808432
              77 C      6.664514664533    0.450667763308    2.220376774011
              78 O      6.847487615088    0.541821762230    3.329762228953
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     27 
    Coordinates:
               0 C     -0.928538057280   -0.125075741422    1.720576809492
               1 C     -0.711575098065    0.550314317532    0.519457573086
               2 C      0.579479678317    0.681283335441    0.011589889375
               3 C      1.673949875762    0.138220604371    0.699254464488
               4 C      1.444276021139   -0.545401739011    1.901745428327
               5 C      0.153026820375   -0.673151752085    2.409886864023
               6 C      3.055556121597    0.242411447377    0.163898250399
               7 C      3.637493292769    1.493910684913   -0.041588985526
               8 C      2.944365674029    2.743352300813    0.123415266569
               9 C      3.758874606149    3.711142954784   -0.378182157098
              10 C      4.974613298988    3.059032275132   -0.784639824731
              11 C      6.109181484918    3.752124188685   -1.216202727146
              12 C      7.366218826697    3.146262905408   -1.232476590635
              13 N      7.615760050935    1.835856197402   -0.902961898451
              14 C      8.978191995099    1.727214852000   -0.812541454033
              15 C      9.695133221476    0.552136405387   -0.570249819483
              16 C      9.084271962683   -0.700712952781   -0.640024605767
              17 C      9.797856649537   -1.949865987127   -0.627683684475
              18 C      8.894012579867   -2.918707422269   -0.938564754515
              19 C      7.618235693419   -2.267703477398   -1.069841602159
              20 N      7.748027099338   -0.917760580740   -0.876519607475
              21 C      6.416582323074   -2.961926409427   -1.235682702505
              22 C      5.187409417139   -2.356916745068   -0.971420031683
              23 C      3.938271836413   -3.066146462895   -0.891032540014
              24 C      3.026009115569   -2.193159702203   -0.383368731579
              25 C      3.703536418217   -0.934874494275   -0.219991329881
              26 N      5.014476932577   -1.044796737208   -0.600622597094
              27 C      6.480223520308   -4.404424571644   -1.584724388878
              28 C      7.018098461101   -4.798917802492   -2.818135212979
              29 C      7.098962145751   -6.148150786970   -3.157635817504
              30 C      6.650235491811   -7.122849635022   -2.266239451056
              31 C      6.123311511432   -6.741066319026   -1.032100014274
              32 C      6.038924765270   -5.392162891715   -0.692667639291
              33 C     11.159076234852    0.659387560644   -0.342651351288
              34 C     11.638124470335    1.336140344982    0.788248519180
              35 C     13.007748980182    1.465097676357    1.010122071417
              36 C     13.918632387380    0.926996657038    0.100847964437
              37 C     13.451927042046    0.259467147996   -1.031948782708
              38 C     12.082520757917    0.126137102298   -1.252880983839
              39 C      9.603417456913    2.984206553877   -1.125896541511
              40 C      8.602604643696    3.854385987892   -1.431354353950
              41 C      5.967521036296    5.194535874303   -1.540424007301
              42 C      5.154925733308    5.589943289934   -2.612568280419
              43 C      4.989951759309    6.939742924390   -2.917428078015
              44 C      5.628919586913    7.914371496090   -2.150847727861
              45 C      6.432793511483    7.531577148559   -1.076597550648
              46 C      6.601604498184    6.182089241689   -0.773067104965
              47 N      4.890429997065    1.709489602439   -0.563436711143
              48 H     -1.941433896134   -0.227990657699    2.117333250944
              49 H     -1.554879161662    0.972362892793   -0.032337014386
              50 H      0.742341524924    1.194329117640   -0.938926216333
              51 H      2.291006022890   -0.973880162579    2.443422156766
              52 H     -0.008389903233   -1.204057862908    3.351120145058
              53 H      3.574021189101    4.781606339784   -0.431895401373
              54 H     10.859134536492   -2.067964457224   -0.422967400831
              55 H      9.062606206298   -3.989502198868   -1.029542637350
              56 Ni     6.317609708639    0.395849366315   -0.731909897209
              57 H      3.783814134275   -4.105336572158   -1.171101536288
              58 H      1.973571461077   -2.369780692308   -0.173388943674
              59 H      7.369194202097   -4.036065916008   -3.517470239250
              60 H      7.514927165085   -6.439184125037   -4.125343965101
              61 H      6.715000067521   -8.180895315632   -2.531463691819
              62 H      5.780108965832   -7.499462897861   -0.324093737986
              63 H      5.640986074620   -5.098586609272    0.281605121968
              64 H     10.925585012641    1.758178476462    1.501440095853
              65 H     13.364898659593    1.989955624729    1.899660826265
              66 H     14.992643576174    1.030964561318    0.273011251226
              67 H     14.159140649305   -0.155739635844   -1.754047720973
              68 H     11.720909764985   -0.383427913974   -2.149046486260
              69 H     10.676402593963    3.161328793404   -1.148137490059
              70 H      8.691758546549    4.891473068383   -1.745400185768
              71 H      4.653557075962    4.827197381388   -3.213490429966
              72 H      4.358173336036    7.231256934555   -3.760094698707
              73 H      5.496970290890    8.972865630737   -2.387807226975
              74 H      6.927240601189    8.289525869076   -0.464117997062
              75 H      7.216777312807    5.887063850404    0.080156533854
              76 H      1.953638317290    2.861830717115    0.554773040862
              77 C      6.666986888465    0.454323206671    2.236940908610
              78 O      6.853128244032    0.550016319645    3.345410127047
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     28 
    Coordinates:
               0 C     -0.930688042906   -0.123870369095    1.717834691997
               1 C     -0.712837422830    0.549829837590    0.515922647205
               2 C      0.578559205506    0.680149556032    0.008831743044
               3 C      1.672718153868    0.138110222334    0.697912013642
               4 C      1.442108147610   -0.543667789833    1.901266135619
               5 C      0.150521361040   -0.670794725949    2.408650391517
               6 C      3.054665669767    0.242102620071    0.163512263136
               7 C      3.635456394714    1.493749100929   -0.043906867839
               8 C      2.941607957273    2.743064070483    0.119545175337
               9 C      3.756437359008    3.710723579124   -0.381852117410
              10 C      4.973238235178    3.058784279696   -0.785545635858
              11 C      6.108461874147    3.752187874147   -1.214904721896
              12 C      7.365440874923    3.146462558781   -1.230578204269
              13 N      7.614954791116    1.835531998289   -0.902690661874
              14 C      8.977526293513    1.726962187510   -0.813423475177
              15 C      9.695365709784    0.552129717603   -0.573157707560
              16 C      9.084910986729   -0.700763475064   -0.642859234002
              17 C      9.798610724010   -1.949881408011   -0.630546333836
              18 C      8.894688202871   -2.918673510267   -0.941098724618
              19 C      7.618563763004   -2.268008048970   -1.069642575321
              20 N      7.748196883165   -0.917914643238   -0.877149351090
              21 C      6.417080559259   -2.963017305591   -1.232787158611
              22 C      5.188151650133   -2.358274865577   -0.967238038561
              23 C      3.939330862001   -3.067844283590   -0.885299858167
              24 C      3.026912478339   -2.194303576341   -0.379181175794
              25 C      3.704144110807   -0.935426844628   -0.217638204189
              26 N      5.015085664198   -1.045415164153   -0.598964810215
              27 C      6.480869883041   -4.405430880566   -1.582014728991
              28 C      7.017379012255   -4.799091641542   -2.816354665727
              29 C      7.098262130503   -6.148049911467   -3.156836137556
              30 C      6.651047974933   -7.123487639787   -2.265479601847
              31 C      6.125637148908   -6.742557629150   -1.030457262867
              32 C      6.041125584949   -5.393893886315   -0.690082108150
              33 C     11.159398486513    0.659515673853   -0.346164736616
              34 C     11.638726806148    1.335228849037    0.785166578069
              35 C     13.008419638690    1.463758387610    1.007113781015
              36 C     13.919229212013    0.926052446983    0.097607680202
              37 C     13.452312662141    0.259422661252   -1.035534776769
              38 C     12.082835536541    0.126494830417   -1.256537032845
              39 C      9.602565358545    2.984352853375   -1.125459127614
              40 C      8.601569231520    3.855034464835   -1.428509661236
              41 C      5.967552630346    5.194971740658   -1.538067869187
              42 C      5.159827218170    5.591174812808   -2.613485329260
              43 C      4.995863079758    6.941253819136   -2.917735064276
              44 C      5.630886402426    7.915187686403   -2.147155889844
              45 C      6.429932541803    7.531546441996   -1.069723007824
              46 C      6.597993058532    6.181793774873   -0.766960094979
              47 N      4.889106462473    1.709239263222   -0.564301759993
              48 H     -1.943872685398   -0.226256076222    2.114027142128
              49 H     -1.555827131931    0.971079201143   -0.036993400761
              50 H      0.742044321425    1.191798034618   -0.942310782044
              51 H      2.288535635945   -0.971161569544    2.444231723080
              52 H     -0.011504566928   -1.200337551865    3.350517457904
              53 H      3.571698689523    4.781159062490   -0.436417169409
              54 H     10.860159348563   -2.067487891237   -0.426622221751
              55 H      9.062809150210   -3.989440129414   -1.032386574069
              56 Ni     6.317297811451    0.395349874485   -0.732394117777
              57 H      3.785628323743   -4.107616441954   -1.163595948514
              58 H      1.974512557386   -2.370635193388   -0.168837427143
              59 H      7.367148555212   -4.035725739660   -3.515763695744
              60 H      7.512987551045   -6.438279219357   -4.125273741703
              61 H      6.715851415910   -8.181354993116   -2.531417406697
              62 H      5.783752380071   -7.501479800353   -0.322442660852
              63 H      5.644582150637   -5.101363773606    0.285004725450
              64 H     10.926200888907    1.756675777689    1.498594282347
              65 H     13.365855750637    1.987788155209    1.896891025858
              66 H     14.993321504819    1.029525484221    0.269930141529
              67 H     14.159583886352   -0.155506147204   -1.757727015332
              68 H     11.720921415035   -0.382321444047   -2.152921122558
              69 H     10.675588202357    3.161004861944   -1.148380835581
              70 H      8.690070938807    4.892750813832   -1.740647793241
              71 H      4.661729767892    4.828801072648   -3.217396642924
              72 H      4.368092481527    7.233537234119   -3.762967550829
              73 H      5.499721881476    8.973919803447   -2.383554532129
              74 H      6.921197820509    8.289114231911   -0.454341962611
              75 H      7.209552197416    5.885826677379    0.088408226560
              76 H      1.950210293514    2.861043012225    0.549940515102
              77 C      6.667155461127    0.457663182919    2.240325937576
              78 O      6.857322496324    0.558793780777    3.347616035222
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     29 
    Coordinates:
               0 C     -0.930184192127   -0.122319573212    1.720829207295
               1 C     -0.713512773888    0.545562254204    0.515320535044
               2 C      0.577568778466    0.675155606724    0.007355680580
               3 C      1.672750502699    0.138395073988    0.699136459161
               4 C      1.443364565135   -0.537441427586    1.906159893650
               5 C      0.152065962560   -0.663976529174    2.414363949829
               6 C      3.054458187458    0.241962118157    0.164190631860
               7 C      3.632675600908    1.493686477764   -0.049481373303
               8 C      2.936605649277    2.742649998937    0.107575991437
               9 C      3.752058479861    3.709760532980   -0.393860109469
              10 C      4.971001786573    3.057816488527   -0.791519857895
              11 C      6.107712717591    3.751642278002   -1.215951290947
              12 C      7.364957493305    3.146594925285   -1.227250838822
              13 N      7.614214124856    1.834978547065   -0.901717196143
              14 C      8.976750729603    1.726817526120   -0.810621006137
              15 C      9.695602582897    0.551818625138   -0.574335675683
              16 C      9.085870375347   -0.701114679967   -0.647483502469
              17 C      9.800118906104   -1.949910794436   -0.639768642929
              18 C      8.895841459283   -2.918476210554   -0.949629402111
              19 C      7.619019647324   -2.268046308282   -1.073143008523
              20 N      7.748645400222   -0.918196694365   -0.878952660044
              21 C      6.417443195298   -2.964058161288   -1.231381208359
              22 C      5.189220765238   -2.360042416708   -0.960984220791
              23 C      3.941454964190   -3.070666737539   -0.872850522114
              24 C      3.029692073749   -2.196428335568   -0.367004089257
              25 C      3.706075003251   -0.936196676242   -0.211619826181
              26 N      5.016242172731   -1.046275352006   -0.596080843990
              27 C      6.480724824619   -4.406195914617   -1.581713045754
              28 C      7.011280283162   -4.797973241977   -2.819301060446
              29 C      7.091123510642   -6.146400203353   -3.162030188571
              30 C      6.648957633179   -7.123255907070   -2.269697248580
              31 C      6.129692629056   -6.744187829754   -1.031553593610
              32 C      6.046111615648   -5.396006231342   -0.688916425721
              33 C     11.159506792443    0.659096737126   -0.346805756814
              34 C     11.638015736698    1.329770971425    0.787780247906
              35 C     13.007540560562    1.457705203690    1.011071383518
              36 C     13.919005834222    0.924294068037    0.099766892188
              37 C     13.452907065021    0.262502870776   -1.036421807168
              38 C     12.083594023836    0.130142943881   -1.258808380861
              39 C      9.601859596046    2.985438678222   -1.117814447334
              40 C      8.601058767875    3.856431976533   -1.420371799478
              41 C      5.967997185982    5.194816594108   -1.538566510604
              42 C      5.170437200395    5.591286166443   -2.621398974381
              43 C      5.007417304600    6.941629696896   -2.925120075872
              44 C      5.633170769014    7.915184832867   -2.146564400634
              45 C      6.422094504229    7.531121775208   -1.061938174812
              46 C      6.589394918255    6.181106782969   -0.759729820927
              47 N      4.887271028570    1.708702096059   -0.567624484393
              48 H     -1.943153793936   -0.224194495250    2.117699962107
              49 H     -1.557308720526    0.962746932950   -0.039618785892
              50 H      0.740104897132    1.182263871967   -0.946467540765
              51 H      2.290610329074   -0.960876056410    2.451232968880
              52 H     -0.008974192862   -1.189001965094    3.359020942563
              53 H      3.566977378756    4.779974224188   -0.451932404882
              54 H     10.862283033281   -2.066952198619   -0.438761560694
              55 H      9.063447885262   -3.989072588226   -1.043278874401
              56 Ni     6.317078477316    0.394569883892   -0.733345012165
              57 H      3.788634268763   -4.111540001109   -1.147366850362
              58 H      1.978024528027   -2.372728146127   -0.153000903001
              59 H      7.356909765976   -4.033558106631   -3.519575017721
              60 H      7.500983497569   -6.435027616165   -4.132987734390
              61 H      6.712943921401   -8.180740584355   -2.537354672025
              62 H      5.791938174680   -7.504160772466   -0.322775212755
              63 H      5.654563835393   -5.105330586958    0.288671814739
              64 H     10.924875443186    1.747696347763    1.502511349511
              65 H     13.364520841031    1.977744577816    1.903240663318
              66 H     14.992974800686    1.027215920421    0.273204278413
              67 H     14.160844046144   -0.149076212877   -1.759847367801
              68 H     11.722149900185   -0.374858392294   -2.157453562250
              69 H     10.674926603688    3.161958759904   -1.138424865601
              70 H      8.688985139094    4.895215124032   -1.729301764931
              71 H      4.679627111686    4.828957985668   -3.231212254094
              72 H      4.387695797633    7.234429062082   -3.776037645447
              73 H      5.502634981651    8.974132824819   -2.382406685603
              74 H      6.905947016341    8.288580324581   -0.440639797372
              75 H      7.193253103107    5.884412244532    0.100781232908
              76 H      1.943726141099    2.860191697721    0.534815526405
              77 C      6.665238787171    0.463914453815    2.238601404648
              78 O      6.862742060029    0.575522864339    3.343602967317
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     30 
    Coordinates:
               0 C     -0.951132844418   -0.124822998070    1.702138971314
               1 C     -0.729700571794    0.538033272566    0.491323683321
               2 C      0.565980805039    0.668156533846   -0.012850243522
               3 C      1.661206981540    0.136832418657    0.687872340076
               4 C      1.426949851155   -0.534295346455    1.899891639788
               5 C      0.131152889526   -0.661076902917    2.404515281573
               6 C      3.047478205237    0.241258140201    0.157205907172
               7 C      3.626874282781    1.493445966764   -0.056245044408
               8 C      2.930289564019    2.743383708503    0.099996919395
               9 C      3.749526374711    3.713239615877   -0.394360467318
              10 C      4.970540140451    3.061258763266   -0.786906329971
              11 C      6.108022408570    3.757043102470   -1.204332012051
              12 C      7.365183103040    3.149885993247   -1.217414895370
              13 N      7.615063849845    1.835167228072   -0.899870652176
              14 C      8.980563443080    1.726120996706   -0.815226734116
              15 C      9.701799241111    0.551964022890   -0.585728445953
              16 C      9.090029649916   -0.701400298311   -0.656752901912
              17 C      9.804001286283   -1.951592787445   -0.648980022805
              18 C      8.897348159370   -2.922920105724   -0.952038406725
              19 C      7.619776658953   -2.272356387218   -1.069976947877
              20 N      7.750072352771   -0.919359193460   -0.880311534882
              21 C      6.419069029210   -2.970566747008   -1.221752671992
              22 C      5.191118219779   -2.364317626810   -0.951615874637
              23 C      3.942936889570   -3.075258324005   -0.861091935889
              24 C      3.027362752052   -2.197693173649   -0.361759397724
              25 C      3.703355574884   -0.936347985374   -0.211580003103
              26 N      5.016595064358   -1.047493873941   -0.593009054981
              27 C      6.482361119096   -4.415462190003   -1.568198259786
              28 C      7.009223421918   -4.811699990093   -2.808027726025
              29 C      7.088144530769   -6.162439034107   -3.148297308430
              30 C      6.648912512036   -7.137428691113   -2.251217989045
              31 C      6.133145806333   -6.753890866185   -1.011009991473
              32 C      6.050409103358   -5.403326114279   -0.670851999089
              33 C     11.169220636458    0.660227621863   -0.362671890667
              34 C     11.652728027670    1.324718192799    0.777417767650
              35 C     13.025470972355    1.453020788124    0.997707592265
              36 C     13.935345680303    0.926664521899    0.077633791286
              37 C     13.464300673309    0.271313741971   -1.064313552087
              38 C     12.091717819790    0.138257836787   -1.283547978438
              39 C      9.606107048289    2.985890448446   -1.117967565201
              40 C      8.602101199249    3.859982429744   -1.411426032520
              41 C      5.968581654010    5.203727583690   -1.523529958309
              42 C      5.180151501000    5.603470167375   -2.615983336960
              43 C      5.018177468211    6.956817245180   -2.918000402288
              44 C      5.635824607893    7.929928821328   -2.127853141373
              45 C      6.415453143728    7.542517592416   -1.033354063420
              46 C      6.582042784885    6.189383409060   -0.733108424675
              47 N      4.885439338760    1.709447375308   -0.567056779969
              48 H     -1.967658840546   -0.226982778477    2.096125547668
              49 H     -1.573380840703    0.950720774723   -0.070664095022
              50 H      0.732189279135    1.170774998041   -0.971076592942
              51 H      2.274127196905   -0.953287283241    2.452054106633
              52 H     -0.033356669758   -1.182100594553    3.353298700411
              53 H      3.566282913685    4.785278574813   -0.451086455323
              54 H     10.867700406286   -2.066728150765   -0.452622957411
              55 H      9.062939388116   -3.995535903857   -1.043815824236
              56 Ni     6.317523830176    0.393883610313   -0.731460900820
              57 H      3.793190451838   -4.118437352089   -1.130034236771
              58 H      1.973634771619   -2.372049756802   -0.148742190703
              59 H      7.352238300881   -4.048877560514   -3.512288619708
              60 H      7.494900652541   -6.454292462542   -4.121153581437
              61 H      6.712194419705   -8.196776017000   -2.516914503634
              62 H      5.797531872765   -7.512252855963   -0.298568740483
              63 H      5.661705921073   -5.109651609934    0.308453290687
              64 H     10.940655867029    1.736552242775    1.499120173360
              65 H     13.386417821436    1.967948769774    1.894227841527
              66 H     15.011809836598    1.029973500573    0.248659082456
              67 H     14.171014679245   -0.134478419059   -1.794544693292
              68 H     11.726072587526   -0.361202158384   -2.186936920644
              69 H     10.681206966524    3.160288534117   -1.142413772671
              70 H      8.687729249186    4.900931360492   -1.714971946403
              71 H      4.696125907525    4.841058314298   -3.234630316140
              72 H      4.405924092877    7.252346526187   -3.776597070079
              73 H      5.506193788843    8.991264659629   -2.362286313331
              74 H      6.892671043383    8.299869196335   -0.403274239213
              75 H      7.179050919280    5.889525716609    0.134535540652
              76 H      1.934619393390    2.858720853716    0.521902455302
              77 C      6.664982687582    0.468258582818    2.236172266541
              78 O      6.869520695401    0.589159785080    3.339185048350
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     31 
    Coordinates:
               0 C     -0.930282951547   -0.122417423351    1.718975471927
               1 C     -0.714482500336    0.537780476584    0.508561424669
               2 C      0.576403667746    0.667403486251    0.000746100089
               3 C      1.672221460057    0.138464480723    0.697588152197
               4 C      1.443775231492   -0.529764987723    1.909521363841
               5 C      0.152679288171   -0.656217542693    2.417628924540
               6 C      3.053938426892    0.241865501636    0.163124870854
               7 C      3.630226272513    1.493757736013   -0.054650762198
               8 C      2.932299465731    2.742632731475    0.097080349249
               9 C      3.748399261068    3.708795477218   -0.402704619559
              10 C      4.969673021757    3.056924461180   -0.793609556984
              11 C      6.107855187271    3.750939882011   -1.212914113461
              12 C      7.365340692293    3.146238203995   -1.221259040924
              13 N      7.614416038384    1.833776137103   -0.899291164850
              14 C      8.977194130150    1.726175958289   -0.808171219437
              15 C      9.696921872622    0.551044108087   -0.576536426220
              16 C      9.087318702278   -0.701890147791   -0.651723654950
              17 C      9.801758667479   -1.950794648980   -0.647792643630
              18 C      8.897309428129   -2.918652815869   -0.957263118445
              19 C      7.619733414168   -2.268550330131   -1.074506818189
              20 N      7.749451294735   -0.918690641049   -0.878963729424
              21 C      6.418101475609   -2.965347114234   -1.228566017118
              22 C      5.190675511615   -2.361572837237   -0.954004654461
              23 C      3.943723095180   -3.073098431413   -0.861622118877
              24 C      3.032147899434   -2.198109274728   -0.356222471724
              25 C      3.707998052663   -0.936802732608   -0.206364990976
              26 N      5.017815968898   -1.046824266611   -0.591365152058
              27 C      6.480202651710   -4.406979205792   -1.579900268960
              28 C      7.007527240212   -4.797456414109   -2.818922938167
              29 C      7.085468042667   -6.145075166496   -3.163442097763
              30 C      6.644366586411   -7.122443458385   -2.271706049435
              31 C      6.128233179168   -6.744641434428   -1.032404048317
              32 C      6.046933139448   -5.397212388705   -0.687730118960
              33 C     11.160602785262    0.658109286470   -0.349956590379
              34 C     11.639097759627    1.325265890026    0.786766963834
              35 C     13.008079118412    1.453598083573    1.009516516353
              36 C     13.918981693604    0.923753818492    0.095728231191
              37 C     13.452862549329    0.265275576739   -1.042421933487
              38 C     12.084001175198    0.132851066926   -1.264494056894
              39 C      9.602377492020    2.986004296086   -1.110676332820
              40 C      8.601224512152    3.857446293922   -1.410941219776
              41 C      5.969008251461    5.194521521607   -1.535730178162
              42 C      5.182782775530    5.589901019414   -2.628264110846
              43 C      5.019792613488    6.940208241522   -2.932088652761
              44 C      5.634098077621    7.914488699023   -2.143792389140
              45 C      6.411713584636    7.531371693428   -1.049633158077
              46 C      6.579202662042    6.181258825633   -0.747376241556
              47 N      4.886222335687    1.708226261555   -0.567901486747
              48 H     -1.943087081736   -0.224381453245    2.115665320958
              49 H     -1.558813091976    0.948672314010   -0.050326949196
              50 H      0.738226753655    1.168276903123   -0.956754584342
              51 H      2.291589345137   -0.947054759380    2.458521478669
              52 H     -0.007606072865   -1.175140766076    3.366109448049
              53 H      3.563270957743    4.778753380911   -0.463807889516
              54 H     10.864451967745   -2.067308549569   -0.450327317361
              55 H      9.064104376560   -3.989097508891   -1.053602518628
              56 Ni     6.317541246168    0.393607891428   -0.732070736231
              57 H      3.792093287670   -4.114984969044   -1.133237844970
              58 H      1.980780679741   -2.373954094638   -0.139938924483
              59 H      7.352264414143   -4.032670570686   -3.518868670593
              60 H      7.492902801708   -6.432583869341   -4.135401802708
              61 H      6.706650704932   -8.179322661428   -2.540839659625
              62 H      5.791225909691   -7.505001478958   -0.324148173547
              63 H      5.657772860901   -5.107834029809    0.290710319217
              64 H     10.926151342601    1.740553297545    1.503122819610
              65 H     13.365237513215    1.971157362757    1.903111953716
              66 H     14.992491752906    1.026974205676    0.268720556954
              67 H     14.160495721748   -0.143452323429   -1.767646793205
              68 H     11.722400867837   -0.369494914540   -2.164651243931
              69 H     10.675676331493    3.162068290211   -1.130334346904
              70 H      8.687827856986    4.897429942758   -1.716225427433
              71 H      4.700932737547    4.826763505844   -3.245204165346
              72 H      4.409013101797    7.232420981374   -3.790517522029
              73 H      5.503304832770    8.973454449426   -2.379478323676
              74 H      6.886332773421    8.289556109962   -0.421071679135
              75 H      7.174282215531    5.884882580728    0.120149063898
              76 H      1.937852802247    2.859877093217    0.519558261002
              77 C      6.666315841599    0.473270809466    2.246833951209
              78 O      6.875005948946    0.600336877951    3.348761176561
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     32 
    Coordinates:
               0 C     -0.928062086083   -0.117093908902    1.730888370542
               1 C     -0.711520518047    0.547315408932    0.525034860148
               2 C      0.578965597443    0.673823391073    0.016081542466
               3 C      1.673535677961    0.138766816228    0.708307754363
               4 C      1.444631585776   -0.533759649324    1.915517953787
               5 C      0.153702205827   -0.658144903692    2.424195571247
               6 C      3.054638332465    0.241075803786    0.172401958863
               7 C      3.631289715698    1.492532980004   -0.051166359281
               8 C      2.932756266522    2.741530478085    0.095726306545
               9 C      3.747501527527    3.708772266857   -0.415506046301
              10 C      4.967758297585    3.056196036586   -0.809699376045
              11 C      6.104343043240    3.749759471510   -1.237734544974
              12 C      7.361632902013    3.145164349222   -1.243242694704
              13 N      7.612068128433    1.833809058942   -0.912486237276
              14 C      8.973664766263    1.726131732861   -0.815377224067
              15 C      9.693321803393    0.550731265193   -0.574683635445
              16 C      9.084650474921   -0.701775973396   -0.649120729989
              17 C      9.800350503120   -1.949524899008   -0.639971704821
              18 C      8.896406444858   -2.917518514325   -0.946108070104
              19 C      7.618309884433   -2.267872992493   -1.072655944745
              20 N      7.747554235396   -0.918914358857   -0.880488228055
              21 C      6.416536555724   -2.965016518475   -1.224347888262
              22 C      5.189041404864   -2.361995536421   -0.948296895580
              23 C      3.942134626884   -3.073143946694   -0.854211729581
              24 C      3.031746098714   -2.199032110890   -0.346841145506
              25 C      3.706719253722   -0.937732599508   -0.199420377480
              26 N      5.015766315565   -1.047922727861   -0.587021509276
              27 C      6.479997979998   -4.407610439794   -1.583186023104
              28 C      6.987341766336   -4.790302313827   -2.837745013604
              29 C      7.066320075830   -6.138895874586   -3.192372766734
              30 C      6.648800700792   -7.125152244939   -2.293739446429
              31 C      6.154946351935   -6.755464982560   -1.037545412774
              32 C      6.070407604341   -5.406902671582   -0.683829676631
              33 C     11.157313086658    0.658373807855   -0.338807927872
              34 C     11.629393949088    1.317847024265    0.806650228613
              35 C     12.999083476763    1.445077041409    1.039698648526
              36 C     13.916709580778    0.924927378970    0.125910055742
              37 C     13.456888477317    0.276224868246   -1.021969993769
              38 C     12.087533417463    0.142800165322   -1.253282010340
              39 C      9.597275538067    2.985791993338   -1.124360911287
              40 C      8.597756382401    3.856636867577   -1.430360660556
              41 C      5.967556095727    5.192746037749   -1.555262634807
              42 C      5.170935409290    5.596901814934   -2.628965280988
              43 C      5.011119451190    6.947451886895   -2.923757140355
              44 C      5.639926813698    7.912859494931   -2.146611475924
              45 C      6.428929339250    7.520597257260   -1.072275264927
              46 C      6.592268722126    6.170647665031   -0.778070019069
              47 N      4.885132007464    1.707358509057   -0.574848540387
              48 H     -1.940619292427   -0.216658259323    2.128478922139
              49 H     -1.554892664755    0.964360231573   -0.029623972052
              50 H      0.741640138275    1.179310077207   -0.937695716242
              51 H      2.291486906199   -0.956871972309    2.460216991198
              52 H     -0.007384426230   -1.180722570125    3.368992612760
              53 H      3.560410511228    4.779317669653   -0.483843864968
              54 H     10.862810938608   -2.066838536891   -0.437655384689
              55 H      9.065309841516   -3.987475516325   -1.034684112046
              56 Ni     6.315842164038    0.394476104392   -0.734077426954
              57 H      3.788639627267   -4.114140515607   -1.125898376351
              58 H      1.981355071647   -2.375928590261   -0.128587563186
              59 H      7.312621608765   -4.018870125218   -3.543221661888
              60 H      7.456148329186   -6.419853513939   -4.177520004285
              61 H      6.712715818200   -8.182913499301   -2.570445846787
              62 H      5.837918078523   -7.522803474417   -0.323458892309
              63 H      5.700391716814   -5.123800349292    0.308135878865
              64 H     10.911758067766    1.724910238473    1.523829184129
              65 H     13.350789996137    1.954733648220    1.941162469328
              66 H     14.990887947887    1.028113126962    0.306705099498
              67 H     14.169262055179   -0.123995537491   -1.747653255689
              68 H     11.731435880666   -0.351306830098   -2.161166104746
              69 H     10.669377688537    3.163493602442   -1.141576436251
              70 H      8.685840602972    4.896076072709   -1.739386120297
              71 H      4.676500181980    4.840687345233   -3.237148316968
              72 H      4.390986598506    7.246985390083   -3.766379488599
              73 H      5.512022723342    8.971763257722   -2.375876245587
              74 H      6.916234229785    8.271448493625   -0.452684935033
              75 H      7.197772552114    5.867170331929    0.073328259299
              76 H      1.938727347187    2.859717278441    0.521805410438
              77 C      6.668758249135    0.475303620945    2.227441776533
              78 O      6.872253241219    0.597551096003    3.330578410946
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     33 
    Coordinates:
               0 C     -0.926866835190   -0.117974671692    1.735634326199
               1 C     -0.715230203868    0.536936400914    0.522805902758
               2 C      0.575068402212    0.664214168616    0.009394475268
               3 C      1.674222565294    0.137879966329    0.703285079986
               4 C      1.450004089797   -0.525794519188    1.917412695376
               5 C      0.159472414546   -0.649468853750    2.431222677206
               6 C      3.055211699240    0.240559961750    0.163795855783
               7 C      3.631110436544    1.491703629465   -0.056918428065
               8 C      2.932979328572    2.739821960901    0.094746578482
               9 C      3.748244905883    3.706256210102   -0.410266422140
              10 C      4.969225231135    3.055001028664   -0.802658967659
              11 C      6.106850393073    3.749550280535   -1.222265617582
              12 C      7.364561960390    3.145885306968   -1.227290145023
              13 N      7.614229242857    1.834082215261   -0.903539388325
              14 C      8.976518337327    1.726952659822   -0.807090312587
              15 C      9.695977080790    0.551606910734   -0.573856919533
              16 C      9.086763466160   -0.701156508194   -0.652992478988
              17 C      9.801837306622   -1.949194673398   -0.650962926523
              18 C      8.897044612242   -2.917689362333   -0.963203812303
              19 C      7.619421055147   -2.267981189198   -1.083137707009
              20 N      7.749221663468   -0.918604756786   -0.885148544627
              21 C      6.417754951111   -2.964853153076   -1.237714420689
              22 C      5.190698420681   -2.362052193519   -0.961874868550
              23 C      3.944917793635   -3.074193063686   -0.865908527947
              24 C      3.033877448328   -2.199711390146   -0.359147220966
              25 C      3.708488802378   -0.938156173067   -0.209190765823
              26 N      5.017434199079   -1.047925493521   -0.598021665126
              27 C      6.479726323106   -4.406390407536   -1.587899234467
              28 C      7.006048195219   -4.798106795393   -2.825892085285
              29 C      7.083776157196   -6.145842639048   -3.168460441960
              30 C      6.642753605531   -7.121881403114   -2.275850226402
              31 C      6.127474338265   -6.742806485896   -1.037431177677
              32 C      6.046794980954   -5.395362265855   -0.694618976473
              33 C     11.159855457005    0.658878511969   -0.342458036815
              34 C     11.635146996351    1.323082151077    0.797476296263
              35 C     13.004705615232    1.450290965688    1.025256906107
              36 C     13.919120428766    0.923217137349    0.112704170044
              37 C     13.456059346946    0.268716255232   -1.029156919371
              38 C     12.086688442987    0.137004102272   -1.256064266589
              39 C      9.601124647076    2.987127637088   -1.107390974703
              40 C      8.600507453226    3.858025913020   -1.410912303326
              41 C      5.967712957371    5.192953210404   -1.544101028860
              42 C      5.177425350694    5.590521483504   -2.631199774999
              43 C      5.014946229603    6.941336016528   -2.933282427702
              44 C      5.633940521134    7.913962183582   -2.148878912515
              45 C      6.415741045222    7.528586860908   -1.060118480934
              46 C      6.582321839502    6.178077238181   -0.759322601512
              47 N      4.886012160153    1.706671858814   -0.575245699044
              48 H     -1.939250926399   -0.217610951225    2.136958514281
              49 H     -1.562145929916    0.945854222552   -0.033740680496
              50 H      0.733639984325    1.161372101958   -0.949713945141
              51 H      2.300345369300   -0.940875006001    2.464262873478
              52 H      0.002446273909   -1.164069656594    3.381698253462
              53 H      3.562062174713    4.775761708486   -0.472392875699
              54 H     10.864649186625   -2.066060909331   -0.451543938349
              55 H      9.065017154275   -3.988023729049   -1.060316896219
              56 Ni     6.317130466453    0.393292658572   -0.737507075814
              57 H      3.792640026464   -4.116088283147   -1.136674672359
              58 H      1.983562717514   -2.376859617075   -0.140559487252
              59 H      7.350610033105   -4.034251604532   -3.526443869474
              60 H      7.490644990701   -6.434533198434   -4.139653886155
              61 H      6.704452890086   -8.178777379980   -2.543621376652
              62 H      5.790300060264   -7.502214446990   -0.328519804393
              63 H      5.657841857241   -5.104553990409    0.283041872487
              64 H     10.919627243394    1.736105284563    1.513118152456
              65 H     13.359208696367    1.964964182879    1.921767877825
              66 H     14.993169310729    1.025575420177    0.289679253045
              67 H     14.166248524655   -0.137701461622   -1.753574061777
              68 H     11.727770874431   -0.362658605308   -2.158925854778
              69 H     10.674060995460    3.164963943823   -1.122319083743
              70 H      8.688200793487    4.897983693569   -1.714974520902
              71 H      4.691517241455    4.828941735683   -3.245410393868
              72 H      4.400638862020    7.235206379172   -3.787396234149
              73 H      5.503781816211    8.973276881847   -2.383566462762
              74 H      6.894719843502    8.285220391180   -0.434553245049
              75 H      7.181391792686    5.880123434740    0.103877857393
              76 H      1.938960626936    2.857609959659    0.520724269535
              77 C      6.663395030566    0.470648273513    2.233484048138
              78 O      6.868522160448    0.594934340044    3.335667137557
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     34 
    Coordinates:
               0 C     -0.918393480459   -0.122343042165    1.708983949380
               1 C     -0.693916277833    0.567782849811    0.516149629213
               2 C      0.593730714637    0.698686917763    0.021148424892
               3 C      1.676613357530    0.144045163618    0.714877132983
               4 C      1.440378010000   -0.548443321241    1.911817790826
               5 C      0.152206010604   -0.680837636473    2.404603002634
               6 C      3.055828752564    0.246051323541    0.192610262922
               7 C      3.634621679680    1.498370126029   -0.018395285002
               8 C      2.932940676846    2.747444140939    0.117687772323
               9 C      3.749255481132    3.713171151860   -0.375437859327
              10 C      4.971361271023    3.059643894847   -0.758091031878
              11 C      6.109268362539    3.752329374783   -1.182600334730
              12 C      7.368697177274    3.146114925845   -1.185223768459
              13 N      7.617286533086    1.833922879199   -0.859370844740
              14 C      8.980250850746    1.728263150453   -0.770558170637
              15 C      9.697185927005    0.551937087653   -0.544122078667
              16 C      9.085459452398   -0.699856815386   -0.618280412964
              17 C      9.798886475622   -1.949679238871   -0.625759001454
              18 C      8.896275339351   -2.915310174560   -0.946029621642
              19 C      7.620252099475   -2.264514367109   -1.042881037378
              20 N      7.749334920057   -0.914657044404   -0.837208921500
              21 C      6.419419454696   -2.961294216390   -1.198828856695
              22 C      5.190510199593   -2.355365275743   -0.918749226549
              23 C      3.940374895743   -3.064808725492   -0.839044004647
              24 C      3.028885535876   -2.191007464818   -0.331712216291
              25 C      3.708205702282   -0.932396199984   -0.173386150996
              26 N      5.019745967103   -1.041130683083   -0.550273132719
              27 C      6.482674197583   -4.402282006669   -1.582973069306
              28 C      6.979202364631   -4.763527096531   -2.852341890116
              29 C      7.057125100302   -6.110887696958   -3.232533890401
              30 C      6.653172420189   -7.116491205654   -2.344749297331
              31 C      6.172912576194   -6.768025905670   -1.073964042342
              32 C      6.086927219345   -5.420474101786   -0.694563377510
              33 C     11.155884871496    0.652772949511   -0.333100211735
              34 C     11.644141523317    1.317577211056    0.792617674695
              35 C     13.008629385471    1.436592733829    1.000040336706
              36 C     13.904425964728    0.896420151767    0.083448856111
              37 C     13.428159437319    0.237011819743   -1.041489958976
              38 C     12.063627859107    0.115583845250   -1.249431224327
              39 C      9.606530409799    2.987098809820   -1.076735811266
              40 C      8.603813352719    3.855588249489   -1.389136021296
              41 C      5.964753243088    5.194129832947   -1.540852394139
              42 C      5.213831115503    5.554617863457   -2.678213421439
              43 C      5.047793171688    6.902210106153   -3.022445398464
              44 C      5.619999773705    7.908372610258   -2.227765832061
              45 C      6.359776889484    7.560267460133   -1.088414567868
              46 C      6.534105027188    6.212352871140   -0.747357542223
              47 N      4.891156385758    1.711101306302   -0.521727707103
              48 H     -1.928508595766   -0.227876706130    2.094101575447
              49 H     -1.529345433900    1.001086457183   -0.038857287267
              50 H      0.763582698937    1.226855959138   -0.921253144327
              51 H      2.279612186362   -0.987713344488    2.456533430019
              52 H     -0.015835378588   -1.224500317471    3.339094847601
              53 H      3.563405907085    4.783190989978   -0.444312271854
              54 H     10.860972679996   -2.066321296176   -0.437190257633
              55 H      9.061863195723   -3.985442733053   -1.057975506254
              56 Ni     6.319608446263    0.396502143793   -0.693617677341
              57 H      3.787517433638   -4.104320818731   -1.122871694233
              58 H      1.976058571661   -2.364824145644   -0.122592316614
              59 H      7.295873257193   -3.976606932167   -3.548788252338
              60 H      7.437485984172   -6.375104684926   -4.228517276208
              61 H      6.718093545363   -8.173401838637   -2.641178831044
              62 H      5.868428298921   -7.550611304923   -0.368260343424
              63 H      5.728503270669   -5.153865133018    0.308164794283
              64 H     10.942923387204    1.741447830153    1.510015636039
              65 H     13.374339844520    1.952599101699    1.884410879459
              66 H     14.974456382661    0.991148452086    0.245019077446
              67 H     14.124445810885   -0.182291096860   -1.767562295026
              68 H     11.694537490823   -0.390569859284   -2.137497445128
              69 H     10.679961980198    3.161726324547   -1.099042716618
              70 H      8.687568009095    4.893785266033   -1.707351451103
              71 H      4.767655210817    4.767221924363   -3.301069999715
              72 H      4.468599050505    7.166582447640   -3.917639289278
              73 H      5.485196281842    8.965510268578   -2.494210026111
              74 H      6.799343296850    8.343293411144   -0.454428653713
              75 H      7.097320819856    5.944535906016    0.155985323607
              76 H      1.936113465920    2.864382222997    0.528049537698
              77 C      6.672771269595    0.486965393888    2.306041017849
              78 O      6.896225254318    0.631799524067    3.403697397270
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     35 
    Coordinates:
               0 C     -0.922858765009   -0.126134051150    1.728762165741
               1 C     -0.709085468862    0.533684591216    0.516242646405
               2 C      0.579852099811    0.665928723012    0.007612114091
               3 C      1.675638222242    0.140194432994    0.705741209374
               4 C      1.449286709679   -0.526994488273    1.920083406269
               5 C      0.160051837076   -0.656275295860    2.428923324267
               6 C      3.055783341970    0.244189236763    0.169509401954
               7 C      3.630922656537    1.497223126395   -0.053062908448
               8 C      2.931762437319    2.747894359028    0.090736817076
               9 C      3.747288524937    3.711460814533   -0.410004483285
              10 C      4.969499412894    3.057424151459   -0.797078476335
              11 C      6.108984079993    3.748729138548   -1.217457914322
              12 C      7.366649085701    3.144249144322   -1.224953550992
              13 N      7.614347665184    1.831738839457   -0.904474060218
              14 C      8.976837697522    1.724470257838   -0.812597047595
              15 C      9.694950618486    0.548471229859   -0.583302030216
              16 C      9.085314260946   -0.704945631868   -0.660555226927
              17 C      9.799209751478   -1.955552609670   -0.661585124446
              18 C      8.895811599293   -2.920514836949   -0.969894415462
              19 C      7.618081125802   -2.268705774181   -1.079397707125
              20 N      7.747810847725   -0.919614188472   -0.882013457887
              21 C      6.415627774725   -2.963483910986   -1.228629228337
              22 C      5.188459149190   -2.359650231046   -0.949079983684
              23 C      3.940255784006   -3.070950910703   -0.851804065957
              24 C      3.030969330411   -2.196630057315   -0.341713256767
              25 C      3.708673056273   -0.935212653548   -0.197511971870
              26 N      5.017458328255   -1.045146718645   -0.586959340652
              27 C      6.476657147099   -4.403688545409   -1.584278897952
              28 C      6.990811412158   -4.789861329951   -2.831395031442
              29 C      7.068397025529   -6.135587945928   -3.180680064706
              30 C      6.641304393796   -7.115471721881   -2.285459359595
              31 C      6.138977444376   -6.742026264960   -1.037957079610
              32 C      6.057269894329   -5.396426704189   -0.688754896690
              33 C     11.158337443837    0.656002270101   -0.348523607883
              34 C     11.629460934270    1.311304294626    0.800910990827
              35 C     12.997784170204    1.439803685856    1.034724298814
              36 C     13.915578030749    0.922288190829    0.119272939411
              37 C     13.457074461153    0.275587830901   -1.031551091658
              38 C     12.088683088226    0.142206247522   -1.264419226055
              39 C      9.603730702299    2.985106218760   -1.112336094512
              40 C      8.603727602624    3.855899208725   -1.413576672085
              41 C      5.970568557498    5.190712706946   -1.543480912990
              42 C      5.197929240550    5.581922394155   -2.647436443782
              43 C      5.033037503024    6.929811507427   -2.952925725907
              44 C      5.631827969532    7.905492756685   -2.155135388017
              45 C      6.396234760022    7.526378191050   -1.049988505196
              46 C      6.565973963454    6.178629119630   -0.746224253739
              47 N      4.886770877115    1.709744458519   -0.565233294591
              48 H     -1.934094821005   -0.230577138816    2.125786691464
              49 H     -1.553360661466    0.941834289102   -0.043702396693
              50 H      0.740234159773    1.166390308468   -0.951685809825
              51 H      2.297124229940   -0.942207691189    2.469567766702
              52 H      0.001250386760   -1.175072056485    3.378961105978
              53 H      3.562535379857    4.781720115986   -0.476788817398
              54 H     10.861451808922   -2.073002417877   -0.468570564241
              55 H      9.061254882025   -3.990974831469   -1.069467537085
              56 Ni     6.317518207564    0.393540199948   -0.733194536878
              57 H      3.788223990544   -4.112516482386   -1.122374908800
              58 H      1.979388697777   -2.371210166227   -0.119441506928
              59 H      7.324800454699   -4.023252937914   -3.534059768086
              60 H      7.464933891547   -6.419561070705   -4.159070269669
              61 H      6.703957630823   -8.170884480285   -2.558156660407
              62 H      5.813672161042   -7.504306610122   -0.326832013389
              63 H      5.680063044067   -5.110589129444    0.296122654067
              64 H     10.911012594240    1.716271579700    1.518738967448
              65 H     13.348939479534    1.947569331346    1.938379360498
              66 H     14.988574219626    1.025750761032    0.300858595541
              67 H     14.170293039066   -0.123111866464   -1.758085622823
              68 H     11.733255153441   -0.350445405704   -2.174615282553
              69 H     10.677663825050    3.159999408624   -1.130434146215
              70 H      8.689887359070    4.896103108753   -1.717924290734
              71 H      4.728037554279    4.817191948908   -3.270925916390
              72 H      4.432830835916    7.219234849142   -3.819859138047
              73 H      5.498995600893    8.962489506844   -2.391726080759
              74 H      6.858264343278    8.285899557990   -0.414304259968
              75 H      7.149857643682    5.884897453082    0.129805403298
              76 H      1.936823895974    2.866081758579    0.509396628978
              77 C      6.673061696497    0.486938248461    2.261384257329
              78 O      6.897912531158    0.633438602949    3.358263578288
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     36 
    Coordinates:
               0 C     -0.945456828037   -0.090379259277    1.757883753190
               1 C     -0.744852320615    0.531768065451    0.530494139929
               2 C      0.549454675119    0.640936591007   -0.003797534229
               3 C      1.663503290436    0.128312421170    0.684989432909
               4 C      1.450145457254   -0.507381126160    1.911858061156
               5 C      0.155852449360   -0.611145477355    2.446951337914
               6 C      3.047865884238    0.227814848409    0.134559164441
               7 C      3.619901601980    1.474263126209   -0.094738980714
               8 C      2.917141087275    2.715570768820    0.051182188272
               9 C      3.735549596823    3.687916702299   -0.461492162415
              10 C      4.962009202985    3.044029870422   -0.836456351174
              11 C      6.098054192457    3.748228610467   -1.238943454335
              12 C      7.355592041389    3.147367134387   -1.223945716685
              13 N      7.612516579338    1.834221374818   -0.889920703854
              14 C      8.977056446513    1.729270708954   -0.776614216211
              15 C      9.706638129033    0.557188376409   -0.536240441901
              16 C      9.099254482810   -0.693125103342   -0.618889314127
              17 C      9.818369407119   -1.933638843661   -0.612582719274
              18 C      8.908091119924   -2.910510792689   -0.933877931075
              19 C      7.627197610717   -2.269241391843   -1.072553888718
              20 N      7.757685196628   -0.918311885109   -0.870187216174
              21 C      6.427526830388   -2.976032819175   -1.235808781513
              22 C      5.203647036781   -2.376686406826   -0.964800824044
              23 C      3.967448155954   -3.093640236146   -0.870613536584
              24 C      3.050292215251   -2.215594213591   -0.378832531041
              25 C      3.713141604518   -0.949774028287   -0.226869499619
              26 N      5.023498117510   -1.059367487563   -0.603698943410
              27 C      6.487879530402   -4.420000790209   -1.586787037763
              28 C      7.026544864559   -4.810789563358   -2.815945243269
              29 C      7.098229522613   -6.161431829080   -3.160223680814
              30 C      6.633846602312   -7.140981967348   -2.279051091402
              31 C      6.104838370888   -6.762535675882   -1.049753607647
              32 C      6.033432327343   -5.412328564662   -0.704182104566
              33 C     11.170848764713    0.663402606855   -0.329928458120
              34 C     11.665150033778    1.353419442404    0.775745899837
              35 C     13.034786414521    1.480236237319    0.971363729513
              36 C     13.928835441595    0.927470614342    0.060270000460
              37 C     13.445953625045    0.247797540607   -1.047306109788
              38 C     12.077272500861    0.117719903683   -1.242523248763
              39 C      9.592964349088    2.991447447730   -1.074366911348
              40 C      8.586746015641    3.864878545003   -1.385658182978
              41 C      5.962693241940    5.197225447767   -1.543809671123
              42 C      5.176557049874    5.617726637453   -2.617943128579
              43 C      5.024176823183    6.977029020523   -2.899433020083
              44 C      5.650549671329    7.934059569284   -2.108401343116
              45 C      6.429129757772    7.524852340854   -1.033285239148
              46 C      6.583287211917    6.166433682396   -0.751409999647
              47 N      4.879409647789    1.694301101673   -0.607471908466
              48 H     -1.961240316336   -0.172824810581    2.177155921678
              49 H     -1.603136630857    0.931256685396   -0.021307012980
              50 H      0.698638933849    1.114987091728   -0.972108960181
              51 H      2.311526627713   -0.909534263019    2.456753486124
              52 H      0.008402137730   -1.099123112953    3.409162459505
              53 H      3.545283645227    4.755663063004   -0.529296384719
              54 H     10.885685675670   -2.045519587245   -0.400373187513
              55 H      9.079355016282   -3.979692838280   -1.025961772058
              56 Ni     6.315855353791    0.387949158281   -0.742950534379
              57 H      3.820359585808   -4.140015087855   -1.136885570400
              58 H      2.003956530425   -2.397330062516   -0.171967603812
              59 H      7.388333644322   -4.043578833638   -3.507799769436
              60 H      7.516652598801   -6.449658212888   -4.124245838243
              61 H      6.687788696205   -8.200094696029   -2.549081177995
              62 H      5.747336953608   -7.525080015034   -0.350104414044
              63 H      5.629546847284   -5.121902688286    0.265916021222
              64 H     10.965293177183    1.789999722557    1.488534824088
              65 H     13.405021648896    2.016274312902    1.840698534898
              66 H     15.002642342804    1.030147860081    0.211665535247
              67 H     14.139397774478   -0.179408846525   -1.770031653199
              68 H     11.702328492283   -0.403406790366   -2.117590383840
              69 H     10.664474664462    3.174438126322   -1.077532864395
              70 H      8.671330282694    4.908487889128   -1.685099645684
              71 H      4.683268724532    4.868862304957   -3.238279647874
              72 H      4.411168072189    7.289518099039   -3.742866152733
              73 H      5.529501589247    8.999847473925   -2.328262166685
              74 H      6.916720423519    8.268509448908   -0.403469222450
              75 H      7.185239049693    5.849077394467    0.098591257896
              76 H      1.918465065661    2.830569575720    0.475434544082
              77 C      6.636278999358    0.480165051815    2.226030191990
              78 O      6.836350363167    0.620737311833    3.325452211984
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     37 
    Coordinates:
               0 C     -0.923962241864   -0.117521355462    1.734489613094
               1 C     -0.710253381499    0.539104367962    0.524607975615
               2 C      0.579370940109    0.665906393702    0.015574094171
               3 C      1.675557323914    0.138027666493    0.711096612403
               4 C      1.449546167280   -0.526402309725    1.922857617741
               5 C      0.159525880284   -0.650593153919    2.431779262099
               6 C      3.056000935864    0.239607162736    0.174242027489
               7 C      3.631589466515    1.490195203222   -0.049795637152
               8 C      2.932199851243    2.737413812289    0.099523817821
               9 C      3.747133383517    3.703744811971   -0.409243154109
              10 C      4.968722193234    3.052876943056   -0.801294403602
              11 C      6.106447571566    3.748023901877   -1.220844092002
              12 C      7.364612052429    3.145127895930   -1.222715345056
              13 N      7.614377114678    1.833838080205   -0.898751960638
              14 C      8.975573797389    1.727542357234   -0.802026850007
              15 C      9.694735148321    0.551658568258   -0.571294369447
              16 C      9.085820820474   -0.701145333628   -0.653670142382
              17 C      9.801644197584   -1.948451929539   -0.656987631861
              18 C      8.896779475381   -2.917079002603   -0.971597024048
              19 C      7.619178826516   -2.267616024386   -1.087325873443
              20 N      7.748829311160   -0.918741102951   -0.884496365107
              21 C      6.417683145953   -2.965037957897   -1.238588856276
              22 C      5.190819275629   -2.363165103828   -0.955575145119
              23 C      3.945449033014   -3.075815353683   -0.855356378511
              24 C      3.035001113247   -2.201420359022   -0.346516894804
              25 C      3.709226732246   -0.939685860471   -0.198128001953
              26 N      5.017960127472   -1.049427685106   -0.589342648847
              27 C      6.479709887434   -4.406147301968   -1.592925874878
              28 C      6.997650155405   -4.794731356643   -2.836014250321
              29 C      7.073287063655   -6.142405420583   -3.182957347336
              30 C      6.638945838632   -7.121113791074   -2.289529279512
              31 C      6.132709769419   -6.745136736007   -1.045744631237
              32 C      6.053874749293   -5.397853532688   -0.698596079747
              33 C     11.158390423075    0.659144959604   -0.339038868250
              34 C     11.631188798055    1.323677981400    0.801940583977
              35 C     13.000859986772    1.449990204341    1.033057969343
              36 C     13.917653529309    0.922494643329    0.122090467436
              37 C     13.457022245490    0.268536967517   -1.021375543297
              38 C     12.087412117256    0.137384871143   -1.251490655201
              39 C      9.599211130580    2.988153334551   -1.102163313598
              40 C      8.599749304004    3.858207594548   -1.405209542655
              41 C      5.966775866037    5.191440758730   -1.547381366646
              42 C      5.181628503953    5.585550634568   -2.639717891812
              43 C      5.021265620110    6.936992856697   -2.947922700475
              44 C      5.636384085814    7.913761594855   -2.163970064190
              45 C      6.412376278310    7.531826725031   -1.069529819128
              46 C      6.577287477120    6.180673952891   -0.762785813369
              47 N      4.886186980935    1.705062693322   -0.571107372759
              48 H     -1.935747950900   -0.217470322441    2.132014814503
              49 H     -1.555002293764    0.949638301353   -0.033097986008
              50 H      0.739960173099    1.164641139250   -0.941151123163
              51 H      2.297809878320   -0.943487270685    2.470653411025
              52 H      0.000603667668   -1.166861225270    3.379909182954
              53 H      3.559547424230    4.772516025314   -0.473084501777
              54 H     10.864677503344   -2.065954099845   -0.459540311370
              55 H      9.066036221444   -3.987077717351   -1.072302174270
              56 Ni     6.317377631203    0.392529863184   -0.732967067799
              57 H      3.791785667464   -4.117620408442   -1.126121960883
              58 H      1.985246384833   -2.379602765239   -0.125271593169
              59 H      7.336623837397   -4.028747703797   -3.537207358041
              60 H      7.473202354181   -6.428796299929   -4.158228459279
              61 H      6.698773309838   -8.177936937346   -2.560876393080
              62 H      5.800929401093   -7.506663831642   -0.336234092594
              63 H      5.671559700565   -5.109143974598    0.282886826648
              64 H     10.913944844528    1.737048291921    1.516284005315
              65 H     13.353130045741    1.964119818856    1.931028101342
              66 H     14.991961098677    1.024042096005    0.301671841282
              67 H     14.169067985784   -0.138192266485   -1.744573679694
              68 H     11.730889474135   -0.362666715356   -2.155277642903
              69 H     10.670690052861    3.167771580514   -1.117306051155
              70 H      8.688099253082    4.898128289779   -1.709020954337
              71 H      4.699172646084    4.821253363152   -3.254359067175
              72 H      4.411734125725    7.227964619368   -3.806673856343
              73 H      5.507904719635    8.973635637237   -2.403790242588
              74 H      6.888591848575    8.291409076096   -0.444214878253
              75 H      7.172463923976    5.885724398245    0.104380687625
              76 H      1.937813613294    2.855942877770    0.527040290046
              77 C      6.666073734534    0.476937889182    2.236307689409
              78 O      6.878022651036    0.611754004921    3.336007691320
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     38 
    Coordinates:
               0 C     -0.929288305833   -0.140061462337    1.729800110184
               1 C     -0.731461907841    0.482394217150    0.484469411366
               2 C      0.558058249695    0.621715243294   -0.042546406725
               3 C      1.669557199226    0.136791362374    0.668468656376
               4 C      1.458400001490   -0.496090422293    1.913885623862
               5 C      0.169442085494   -0.628176398178    2.442914765733
               6 C      3.050429155296    0.246377168369    0.120364678432
               7 C      3.624432053730    1.502134675733   -0.106420062499
               8 C      2.924509086682    2.755864762015    0.030910318522
               9 C      3.740429147200    3.718215778648   -0.453870040234
              10 C      4.966147952030    3.062949536354   -0.822436448726
              11 C      6.109438099168    3.753589894821   -1.222813794567
              12 C      7.370211528504    3.148896604948   -1.220253125892
              13 N      7.617331751758    1.835605215509   -0.896761977732
              14 C      8.984476764030    1.726932633118   -0.799207866581
              15 C      9.701159019182    0.549844139076   -0.567667321197
              16 C      9.089796944129   -0.704395425431   -0.637378717309
              17 C      9.803860762802   -1.956360485801   -0.627804274398
              18 C      8.901005421981   -2.920858414268   -0.926721686678
              19 C      7.622641851958   -2.268628071359   -1.042866975889
              20 N      7.751256987348   -0.918579203793   -0.858563280078
              21 C      6.419594563357   -2.962957099235   -1.196999400147
              22 C      5.189362933479   -2.359191918028   -0.937970142901
              23 C      3.940247292645   -3.071551819300   -0.852137492144
              24 C      3.027966595204   -2.196527644000   -0.362952639959
              25 C      3.706201010536   -0.934135623241   -0.224076321928
              26 N      5.017101566835   -1.043600971344   -0.596854619892
              27 C      6.481696266099   -4.402653213451   -1.556151169185
              28 C      7.021258217855   -4.785310741289   -2.797270482154
              29 C      7.097880722030   -6.130463237186   -3.153081943052
              30 C      6.643956685239   -7.113924637436   -2.270575525831
              31 C      6.115724913130   -6.744251727793   -1.028849750396
              32 C      6.034913083697   -5.399099448588   -0.673164589389
              33 C     11.164295992951    0.653197104704   -0.357303261734
              34 C     11.659571736627    1.314589622257    0.774293305631
              35 C     13.026423558547    1.440780335539    0.976615958092
              36 C     13.918831169655    0.910822867769    0.050112063272
              37 C     13.436633170168    0.254523725276   -1.080840318710
              38 C     12.069984818135    0.124836248371   -1.283030196693
              39 C      9.616249412848    2.987631619394   -1.091137911199
              40 C      8.612415287771    3.860507038022   -1.397649689009
              41 C      5.973685411756    5.195498688113   -1.529015199203
              42 C      5.194365609716    5.602655037990   -2.622433252214
              43 C      5.026163420910    6.949349603131   -2.902575521812
              44 C      5.630453177498    7.908587153407   -2.091661095923
              45 C      6.404020251883    7.514024546169   -0.998046740742
              46 C      6.575689286178    6.167473697202   -0.719103064967
              47 N      4.883493257355    1.713962306944   -0.597918448245
              48 H     -1.940829258404   -0.247724087995    2.142292985415
              49 H     -1.588372982820    0.855859452421   -0.086027492664
              50 H      0.705547801753    1.090470185656   -1.028028670875
              51 H      2.318385953763   -0.876640621710    2.474237009137
              52 H      0.023920712311   -1.116182099606    3.419217297835
              53 H      3.554374165498    4.789775412735   -0.521343060374
              54 H     10.866447933696   -2.074022723322   -0.434254058643
              55 H      9.067112278012   -3.991167155840   -1.018794678566
              56 Ni     6.315138441539    0.397955049987   -0.734776820645
              57 H      3.789903137851   -4.114435707169   -1.111994231365
              58 H      1.974604039616   -2.371667543554   -0.152517053402
              59 H      7.374640964639   -4.015845293694   -3.490905318957
              60 H      7.513514039461   -6.411205810533   -4.127289224999
              61 H      6.705454061091   -8.168956840484   -2.548629749982
              62 H      5.769454014047   -7.509401998511   -0.327429540497
              63 H      5.637410093113   -5.116639759251    0.307285947766
              64 H     10.960821787177    1.728445142051    1.501012439954
              65 H     13.396984382374    1.956125246717    1.864377195032
              66 H     14.990234604245    1.011739961891    0.207322197433
              67 H     14.130096943036   -0.155109140738   -1.815624993318
              68 H     11.695071435989   -0.374470509715   -2.178184758596
              69 H     10.695656454760    3.161945497735   -1.099185957196
              70 H      8.700603363192    4.901409645503   -1.699072758718
              71 H      4.718686549337    4.850926574323   -3.255069121687
              72 H      4.418146071273    7.251260447612   -3.759726993766
              73 H      5.494653229122    8.964277352901   -2.308089507433
              74 H      6.870409594934    8.260645373425   -0.352229357183
              75 H      7.164773750370    5.860859649756    0.148885927355
              76 H      1.928152896231    2.875430068879    0.433334243250
              77 C      6.643641849607    0.510062006374    2.263096237357
              78 O      6.857429433053    0.674661362812    3.359521732796
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     39 
    Coordinates:
               0 C     -0.936763391829   -0.118243521840    1.705956768744
               1 C     -0.718432439532    0.529045455890    0.489663982743
               2 C      0.573804203157    0.656514425193   -0.015035663580
               3 C      1.668075381292    0.138259085354    0.690870092392
               4 C      1.437429938500   -0.516934575661    1.908805646002
               5 C      0.144888423586   -0.641156521506    2.413795185316
               6 C      3.051147694218    0.240166615676    0.158975536455
               7 C      3.626548746293    1.491201062481   -0.064905556588
               8 C      2.925616795074    2.739446825206    0.077732570262
               9 C      3.743681790244    3.706190231937   -0.418532622474
              10 C      4.967798533487    3.055095592182   -0.802001805347
              11 C      6.107037711359    3.750639274672   -1.215529629199
              12 C      7.364420316424    3.146073403654   -1.220404321598
              13 N      7.614448608815    1.832316322311   -0.900559826842
              14 C      8.978037454123    1.725309288102   -0.808936062135
              15 C      9.699194247812    0.550091473917   -0.580656592229
              16 C      9.089195173078   -0.702450854655   -0.654813168441
              17 C      9.804722194889   -1.950657521867   -0.653859052765
              18 C      8.899444217236   -2.919471533607   -0.957449004573
              19 C      7.620869964522   -2.270462312141   -1.070258075613
              20 N      7.750294199901   -0.920018180023   -0.876179387257
              21 C      6.419791381446   -2.969307389203   -1.220441287748
              22 C      5.192778985066   -2.365619787289   -0.945085732117
              23 C      3.946745793690   -3.078066092956   -0.850530800649
              24 C      3.033765978443   -2.201532689911   -0.343989809518
              25 C      3.708040313542   -0.938884880266   -0.202203760627
              26 N      5.018767756286   -1.049197983416   -0.587109663668
              27 C      6.481790030307   -4.411448398818   -1.571586170482
              28 C      7.005642033618   -4.801870834371   -2.812184704056
              29 C      7.082629366897   -6.149775030259   -3.156789495824
              30 C      6.644468372231   -7.127259649691   -2.263385186275
              31 C      6.132213456535   -6.749489419757   -1.022389295430
              32 C      6.051754464906   -5.401850417470   -0.677638509673
              33 C     11.164152154269    0.656333493168   -0.358985615822
              34 C     11.646450694843    1.318481823453    0.779215711007
              35 C     13.016299331242    1.446156260359    0.997963471283
              36 C     13.924050639690    0.920471770227    0.078578809727
              37 C     13.454172172825    0.266794712872   -1.060926745278
              38 C     12.084402645470    0.134875363111   -1.278989174350
              39 C      9.602266461695    2.986780571434   -1.106683194044
              40 C      8.599284466399    3.859219612349   -1.407837610897
              41 C      5.970185100516    5.195900361560   -1.530364189703
              42 C      5.193148982881    5.598612512386   -2.625844022006
              43 C      5.029499500190    6.950494706552   -2.918649812003
              44 C      5.633954946382    7.918426217080   -2.116479565050
              45 C      6.402878532189    7.527712357337   -1.019741058472
              46 C      6.571108914682    6.176130800960   -0.728475301283
              47 N      4.884569452208    1.705905615082   -0.574780367031
              48 H     -1.950605698251   -0.218490290436    2.100290240249
              49 H     -1.561636499543    0.931672046553   -0.076152617459
              50 H      0.738107081443    1.147933045262   -0.976615226518
              51 H      2.284255372634   -0.926033603280    2.464743875635
              52 H     -0.017496965402   -1.149885438246    3.366959223671
              53 H      3.557734276743    4.776306365853   -0.484076130914
              54 H     10.868507852443   -2.066003525386   -0.461889344235
              55 H      9.066447777441   -3.989992074698   -1.053592099806
              56 Ni     6.317187936315    0.392180101317   -0.732741193615
              57 H      3.796440357600   -4.121450366968   -1.119198431659
              58 H      1.982342464653   -2.377164346933   -0.124838078798
              59 H      7.348287900408   -4.036945328365   -3.513424714695
              60 H      7.487195765250   -6.437230018360   -4.130104010685
              61 H      6.706155313125   -8.184249857698   -2.532536685066
              62 H      5.797891160558   -7.509872517351   -0.312714014340
              63 H      5.666181015944   -5.112287093750    0.302163808739
              64 H     10.935822217481    1.730653169516    1.499773131076
              65 H     13.376290393871    1.959996633663    1.892688685988
              66 H     14.998200127384    1.023212518798    0.248324441579
              67 H     14.159247818123   -0.138575282046   -1.790455911777
              68 H     11.720021007156   -0.363559648669   -2.180325735245
              69 H     10.675794172078    3.163323858754   -1.124316879265
              70 H      8.683982855131    4.900954611839   -1.711197086971
              71 H      4.717813196155    4.840345446562   -3.252929677521
              72 H      4.425147130617    7.248814827123   -3.778953037165
              73 H      5.501971535832    8.978405709779   -2.343221098079
              74 H      6.869619450126    8.280669073306   -0.380429015472
              75 H      7.159064444498    5.873307601243    0.140954508264
              76 H      1.928235233939    2.855847477996    0.492439184779
              77 C      6.662474284093    0.495824062281    2.255992870360
              78 O      6.885130331061    0.654657202546    3.351169085664
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     40 
    Coordinates:
               0 C     -0.897310406915   -0.114005748901    1.807129491679
               1 C     -0.707372288743    0.527099650983    0.582246889392
               2 C      0.575530811368    0.652467400205    0.047258354299
               3 C      1.688483805491    0.138423753057    0.731962603155
               4 C      1.486042923209   -0.512235443860    1.957861063171
               5 C      0.203066152549   -0.634031155046    2.493156469634
               6 C      3.062360561631    0.240441811671    0.173491980677
               7 C      3.632793315091    1.491039411318   -0.056489571104
               8 C      2.931817611528    2.737401719564    0.089245059235
               9 C      3.742745767015    3.699359328956   -0.427606087563
              10 C      4.966270649967    3.048327289634   -0.812191825796
              11 C      6.106310353867    3.740928851813   -1.227544118960
              12 C      7.365343848877    3.141167397369   -1.217914215691
              13 N      7.613041217878    1.831885713795   -0.894504523983
              14 C      8.971527257398    1.727104624906   -0.789378790788
              15 C      9.688932598067    0.550155291363   -0.558948412587
              16 C      9.082648632013   -0.702651715694   -0.650318931945
              17 C      9.799085063979   -1.949075920781   -0.658316165614
              18 C      8.896466167621   -2.913651842682   -0.980341852966
              19 C      7.618053753001   -2.264566996235   -1.094939053625
              20 N      7.747165291412   -0.918959740350   -0.884813435578
              21 C      6.415230063454   -2.960103171232   -1.247058629478
              22 C      5.189273644112   -2.361183702400   -0.958371296596
              23 C      3.945664752427   -3.074560319722   -0.851868390169
              24 C      3.040333320540   -2.202377504756   -0.349805201600
              25 C      3.714225203619   -0.940417911310   -0.198732190173
              26 N      5.018337880001   -1.049101946094   -0.593439604467
              27 C      6.475041862689   -4.397199224554   -1.619155350434
              28 C      6.981957669142   -4.768606966239   -2.873587510936
              29 C      7.053629144974   -6.112026846921   -3.241040327556
              30 C      6.626141996010   -7.104090075648   -2.356869112027
              31 C      6.131299257437   -6.745618296237   -1.101610024704
              32 C      6.056076563716   -5.402340845092   -0.734100764331
              33 C     11.150244082884    0.657333487497   -0.310333478273
              34 C     11.610309474449    1.309217326287    0.843387558988
              35 C     12.977539387659    1.434501401276    1.091091012435
              36 C     13.904819170525    0.917752511227    0.184668040272
              37 C     13.456953818347    0.276438099007   -0.971201134752
              38 C     12.089703642676    0.146809273191   -1.218177127684
              39 C      9.595620320889    2.988567979191   -1.084225234949
              40 C      8.601315361573    3.856251379280   -1.385060882167
              41 C      5.966020174735    5.181050989011   -1.573205816380
              42 C      5.192623701943    5.558556419014   -2.679487554968
              43 C      5.033514814410    6.906851664569   -3.008926278231
              44 C      5.638702018282    7.897035335031   -2.232717013539
              45 C      6.403141853792    7.531663438702   -1.124704836617
              46 C      6.566439046716    6.183424401747   -0.796319361355
              47 N      4.885470289407    1.704032839625   -0.575349737457
              48 H     -1.903844765798   -0.211948747882    2.225493448301
              49 H     -1.565490611518    0.926755515900    0.033205439029
              50 H      0.717080456723    1.138867983119   -0.920873588915
              51 H      2.347399056676   -0.917746468789    2.497387580217
              52 H      0.063113029679   -1.137692160434    3.453094714374
              53 H      3.553059640494    4.765861987310   -0.497268199237
              54 H     10.861340573993   -2.067884175080   -0.458166033639
              55 H      9.066622642164   -3.981369438070   -1.085256618127
              56 Ni     6.316043087812    0.391415921035   -0.734378755452
              57 H      3.790681955145   -4.115419537476   -1.119626478140
              58 H      1.993791563075   -2.381290329796   -0.130313384781
              59 H      7.313954418558   -3.992342956846   -3.568179596028
              60 H      7.443986797521   -6.384491337940   -4.225406600888
              61 H      6.682293075336   -8.157772316811   -2.644515430281
              62 H      5.804982690875   -7.517967671937   -0.399224697923
              63 H      5.682730524749   -5.127788371112    0.256367349386
              64 H     10.884804428015    1.713284676417    1.554755905664
              65 H     13.319737808560    1.938821379688    1.998783003394
              66 H     14.977293412941    1.018010780461    0.377511678570
              67 H     14.177344657476   -0.121697053568   -1.690964502428
              68 H     11.743385959108   -0.343071986640   -2.131627597858
              69 H     10.665560347386    3.169659875254   -1.092597387691
              70 H      8.691795679688    4.895841724348   -1.681338999522
              71 H      4.718762007411    4.783539387879   -3.288361470381
              72 H      4.433474937664    7.184753129649   -3.878540599267
              73 H      5.511932960078    8.954710536457   -2.489659459115
              74 H      6.872320494197    8.302246360661   -0.506036009646
              75 H      7.153802758919    5.901392055833    0.080569349718
              76 H      1.938269977815    2.857744910385    0.517156698883
              77 C      6.661127938306    0.487406784165    2.253481548783
              78 O      6.882091894235    0.640998128283    3.348818015102
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     41 
    Coordinates:
               0 C     -0.919035501412   -0.122167169724    1.747538071228
               1 C     -0.711062182199    0.524595558022    0.529321149348
               2 C      0.577049820788    0.654251273415    0.015347081745
               3 C      1.677389079629    0.139076693817    0.714277038219
               4 C      1.457039696208   -0.515981963882    1.933987731269
               5 C      0.168668819603   -0.642499612466    2.448107517098
               6 C      3.056514220148    0.241823416605    0.173424266392
               7 C      3.629851725247    1.493339668193   -0.057216817410
               8 C      2.928714369923    2.742380443733    0.081530347871
               9 C      3.742825549050    3.706888707981   -0.431908095835
              10 C      4.966972479426    3.054055060428   -0.812248165105
              11 C      6.107041741064    3.747088731827   -1.226769551411
              12 C      7.366363295348    3.144325817056   -1.219150385576
              13 N      7.614795112567    1.832536971239   -0.895822098859
              14 C      8.977421988122    1.726342059242   -0.791490211147
              15 C      9.695396432589    0.549798041980   -0.563101777716
              16 C      9.085798234358   -0.703457822063   -0.651429496133
              17 C      9.800763430621   -1.952612689635   -0.661114020311
              18 C      8.895644999287   -2.919468727091   -0.981308622936
              19 C      7.617844213803   -2.268304962277   -1.089016851528
              20 N      7.748054904416   -0.919492810498   -0.881678308573
              21 C      6.415760549476   -2.964154041306   -1.238217367404
              22 C      5.189303493145   -2.362064094733   -0.951443936474
              23 C      3.943477532451   -3.074744009952   -0.843632804391
              24 C      3.034739592486   -2.200355140590   -0.336055253717
              25 C      3.710028804683   -0.938151347248   -0.193564359003
              26 N      5.017650335380   -1.047809520922   -0.588803559215
              27 C      6.477168380704   -4.403852916939   -1.596654194895
              28 C      6.988553126291   -4.787900294777   -2.844845220829
              29 C      7.065143754667   -6.133560349558   -3.196786639575
              30 C      6.638684052375   -7.115122183086   -2.303248393936
              31 C      6.139084058896   -6.743784618336   -1.054409681816
              32 C      6.058946630408   -5.398377000259   -0.702375004192
              33 C     11.158278191572    0.656048941801   -0.331966558468
              34 C     11.633968328560    1.309316418460    0.814075471500
              35 C     13.002146726424    1.435493488988    1.041799647327
              36 C     13.914681909516    0.917794730828    0.123478549731
              37 C     13.451165937262    0.274052459434   -1.024175808184
              38 C     12.083171257285    0.143671741272   -1.251266684201
              39 C      9.604060792324    2.987843758379   -1.082914029947
              40 C      8.604681741564    3.858214443066   -1.389245542827
              41 C      5.968266349750    5.189680915700   -1.554929151664
              42 C      5.197298498299    5.582006087555   -2.658146745728
              43 C      5.034861609512    6.931905034479   -2.966056272404
              44 C      5.634223303191    7.908360631930   -2.171407456083
              45 C      6.396893310572    7.527994936325   -1.066920203153
              46 C      6.563949571912    6.178409485198   -0.760429335298
              47 N      4.885287904250    1.706554975425   -0.573580965775
              48 H     -1.929609645256   -0.224316907313    2.148997940008
              49 H     -1.559086088937    0.924780394172   -0.030981560546
              50 H      0.733173662751    1.144671311845   -0.948041466329
              51 H      2.308582409002   -0.923312172883    2.483985883956
              52 H      0.014337272407   -1.151090056402    3.402638599014
              53 H      3.554881053742    4.776387564062   -0.505834680886
              54 H     10.863943449359   -2.070537605800   -0.465221331831
              55 H      9.062856802648   -3.990031557320   -1.088913435052
              56 Ni     6.316830999946    0.392666363553   -0.731055041486
              57 H      3.790412223872   -4.116880989857   -1.109667079179
              58 H      1.985021988416   -2.377128896443   -0.110436247152
              59 H      7.321376701262   -4.019846902336   -3.546266111782
              60 H      7.459619524792   -6.416097728146   -4.176099904948
              61 H      6.699598126184   -8.170429031857   -2.578378860893
              62 H      5.813859230798   -7.507577810459   -0.344644400026
              63 H      5.682785755062   -5.113661227281    0.283354706766
              64 H     10.919888823640    1.714724465934    1.534248481761
              65 H     13.357012629762    1.941668393414    1.942845535794
              66 H     14.987643848610    1.019066357580    0.300528852652
              67 H     14.159887007896   -0.125186029753   -1.752963462692
              68 H     11.724110806645   -0.347502831036   -2.158640987807
              69 H     10.678170079396    3.166125093166   -1.088860956457
              70 H      8.693307992022    4.899015091946   -1.687401405051
              71 H      4.726892706649    4.817260842285   -3.280045902082
              72 H      4.436017240526    7.222043581359   -3.832642956626
              73 H      5.503860138044    8.966951595522   -2.410579119699
              74 H      6.860663973977    8.287787412432   -0.433784109661
              75 H      7.148421386456    5.884076135825    0.114437698817
              76 H      1.933043285076    2.861429657228    0.503516323903
              77 C      6.662334026155    0.493536786034    2.254653918159
              78 O      6.886715417554    0.652731483496    3.348827779344
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     42 
    Coordinates:
               0 C     -0.930889850348   -0.111218421682    1.721877080715
               1 C     -0.717818327960    0.527531611886    0.499321822466
               2 C      0.573082421664    0.652130389429   -0.011742216192
               3 C      1.671124615000    0.138767651064    0.693710709443
               4 C      1.445757829601   -0.507256388644    1.918169864548
               5 C      0.154572234077   -0.628251505160    2.429709959040
               6 C      3.052827655418    0.239373245621    0.156919426505
               7 C      3.625215734435    1.489533019561   -0.074672300627
               8 C      2.921224206437    2.735719272810    0.061025107324
               9 C      3.741218488745    3.700701730749   -0.424194215016
              10 C      4.966202508720    3.051843637254   -0.811037785277
              11 C      6.105508000885    3.750063319429   -1.225385264243
              12 C      7.361235323045    3.147457869060   -1.233801314083
              13 N      7.611679488512    1.832251563139   -0.913566169944
              14 C      8.974063526026    1.725448325191   -0.822054215628
              15 C      9.697583585528    0.550362283270   -0.592497376004
              16 C      9.089903721244   -0.700240021499   -0.663431693431
              17 C      9.807740347972   -1.945498643117   -0.658410165037
              18 C      8.903582198969   -2.912594072786   -0.951175024479
              19 C      7.623133011036   -2.266690962598   -1.066638840872
              20 N      7.750698362129   -0.917817624136   -0.880542614080
              21 C      6.422539460335   -2.968706381311   -1.213708980317
              22 C      5.196686939645   -2.367138397451   -0.938650668224
              23 C      3.953330169603   -3.081943163177   -0.846469079338
              24 C      3.040760503155   -2.205234661433   -0.329102350302
              25 C      3.712472938398   -0.940061059530   -0.197026901262
              26 N      5.021744181933   -1.049317849472   -0.583800419152
              27 C      6.483743297087   -4.410731222944   -1.569796292644
              28 C      7.011104357792   -4.793391728679   -2.809937969648
              29 C      7.084377579892   -6.141035348967   -3.162733821161
              30 C      6.638215183243   -7.126347712746   -2.278272254253
              31 C      6.122821438621   -6.756335353283   -1.037918338763
              32 C      6.046772702309   -5.408707825539   -0.684564212512
              33 C     11.162871286141    0.654980334226   -0.360631499350
              34 C     11.635832383352    1.311416390538    0.783609698621
              35 C     13.006515118652    1.433364170444    1.015125857190
              36 C     13.924332321737    0.908272318564    0.102072745070
              37 C     13.463685985999    0.260815464804   -1.043631347226
              38 C     12.093075942514    0.133818119553   -1.274186316917
              39 C      9.595948413161    2.988382389692   -1.121245323073
              40 C      8.591445573455    3.860877562066   -1.434351020989
              41 C      5.969527784917    5.194760645176   -1.535517163799
              42 C      5.196516434368    5.597935683273   -2.634427131880
              43 C      5.031188296771    6.948722210889   -2.920566753392
              44 C      5.629605022966    7.915050395791   -2.108170178682
              45 C      6.394166734216    7.523870191147   -1.007749953099
              46 C      6.564450059593    6.173481888607   -0.723713871276
              47 N      4.883914314331    1.703928728327   -0.584071479322
              48 H     -1.943722144082   -0.208791193164    2.121509291073
              49 H     -1.564103788464    0.926149485395   -0.066122430408
              50 H      0.733396788174    1.137991436693   -0.977337854126
              51 H      2.295502378252   -0.911374421100    2.474450180988
              52 H     -0.003566369888   -1.129749419134    3.388092102736
              53 H      3.555106613028    4.768844806691   -0.486131703929
              54 H     10.872392313711   -2.059794273148   -0.468420987106
              55 H      9.072146589483   -3.980423528144   -1.039688860343
              56 Ni     6.317266457092    0.392558351917   -0.742938484281
              57 H      3.804058707319   -4.126948515517   -1.117345268683
              58 H      1.990958712569   -2.382229670543   -0.105050338926
              59 H      7.359529264997   -4.022221030559   -3.504526542860
              60 H      7.491512197117   -6.422081136842   -4.135605369555
              61 H      6.696227657933   -8.183285497232   -2.554222558247
              62 H      5.782182109096   -7.522895279126   -0.335422107641
              63 H      5.658187370516   -5.125638695793    0.294192876148
              64 H     10.917057322049    1.722675854628    1.499103329544
              65 H     13.359350281951    1.941984151281    1.914665005650
              66 H     14.999177981609    1.006324919730    0.281973059909
              67 H     14.176905065800   -0.144242204270   -1.768010514648
              68 H     11.735892872929   -0.360604766272   -2.179509660749
              69 H     10.667203041793    3.164942284915   -1.141366608920
              70 H      8.673699465994    4.903046048436   -1.749071049468
              71 H      4.725974012052    4.841298086756   -3.269480322442
              72 H      4.430304347438    7.247466114040   -3.783715099086
              73 H      5.495436916605    8.973923473436   -2.329070497592
              74 H      6.854838042539    8.275241608022   -0.359969797813
              75 H      7.146487871979    5.870066082800    0.149321154216
              76 H      1.922191193999    2.851296637237    0.471232620989
              77 C      6.664807618788    0.513437981967    2.246685766070
              78 O      6.900390602304    0.692002239494    3.336764920072
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     43 
    Coordinates:
               0 C     -0.927645296456   -0.116652334098    1.731509327557
               1 C     -0.716299226621    0.524420566819    0.510471724236
               2 C      0.573761833692    0.651125325938   -0.001176694321
               3 C      1.672650946970    0.138154857511    0.702718610807
               4 C      1.448937954359   -0.511232787458    1.925198816985
               5 C      0.158648841556   -0.634437987004    2.437194951131
               6 C      3.053714626318    0.239844371211    0.165482825919
               7 C      3.626791472767    1.490973790566   -0.063520201142
               8 C      2.924167201157    2.738842850745    0.074096338669
               9 C      3.740684109897    3.703910945402   -0.427559876029
              10 C      4.966225369178    3.052677384506   -0.805863412131
              11 C      6.106353002196    3.747783500472   -1.217393611165
              12 C      7.364629056338    3.145290551613   -1.215285393839
              13 N      7.613899543076    1.832085884322   -0.896581423296
              14 C      8.976379873490    1.726016539017   -0.799516979695
              15 C      9.696590053581    0.549973895607   -0.574225299484
              16 C      9.087785095012   -0.702786335974   -0.656631291691
              17 C      9.803971144576   -1.950576239708   -0.662724372850
              18 C      8.899046554802   -2.918224912738   -0.971870874522
              19 C      7.619878304771   -2.269327839225   -1.081167526029
              20 N      7.749287080395   -0.919931669286   -0.880079345510
              21 C      6.418063853561   -2.967778647179   -1.229132714197
              22 C      5.191745720642   -2.365773475204   -0.945889524937
              23 C      3.946890103243   -3.079214859979   -0.845274976215
              24 C      3.036371764329   -2.203631314770   -0.336034746130
              25 C      3.710083730063   -0.940217613598   -0.195664125996
              26 N      5.018639318758   -1.049950831086   -0.585745518024
              27 C      6.479178992584   -4.408536695031   -1.584980211544
              28 C      6.992722484248   -4.794140464026   -2.831854164865
              29 C      7.068908055449   -6.140508117867   -3.181742428259
              30 C      6.640075608304   -7.121298165728   -2.287405868173
              31 C      6.138178828572   -6.748434217152   -1.040069599901
              32 C      6.058340954676   -5.402307383210   -0.690138764993
              33 C     11.160393753847    0.656125922492   -0.345779958180
              34 C     11.637695712950    1.307913135494    0.800678815956
              35 C     13.006609751741    1.434339293243    1.026133030744
              36 C     13.918252218840    0.918268000494    0.105130919857
              37 C     13.453209059362    0.275497791789   -1.042768477815
              38 C     12.084427227238    0.144643299011   -1.267476943452
              39 C      9.600764486896    2.988590179374   -1.092250822102
              40 C      8.600206227328    3.860144766416   -1.392797076759
              41 C      5.968878464032    5.191720524710   -1.541012187724
              42 C      5.201027212648    5.587681987622   -2.644939424437
              43 C      5.040137001987    6.938796744909   -2.948117133348
              44 C      5.638032840000    7.912669039328   -2.148041179742
              45 C      6.397616196774    7.528580065344   -1.042875648976
              46 C      6.563076705457    6.177750461719   -0.741107976718
              47 N      4.884196554700    1.704925519431   -0.573436690858
              48 H     -1.939763429558   -0.216071269458    2.131387971148
              49 H     -1.563170769277    0.922841119101   -0.053655066424
              50 H      0.732572525788    1.137747574149   -0.966274101360
              51 H      2.299295368651   -0.916020055114    2.479546737460
              52 H      0.001813285062   -1.138146279197    3.394134411807
              53 H      3.552894656235    4.773060415311   -0.498160194203
              54 H     10.867803217889   -2.066808018780   -0.471033322517
              55 H      9.066970396328   -3.988051361370   -1.073369643904
              56 Ni     6.316808368640    0.391340075888   -0.731663921370
              57 H      3.795405242309   -4.122528682402   -1.113897443269
              58 H      1.986641738631   -2.380323532875   -0.113691161005
              59 H      7.327616762329   -4.026644770448   -3.533904892865
              60 H      7.465200568427   -6.424081982915   -4.160009211391
              61 H      6.701008674725   -8.177105883260   -2.560742460772
              62 H      5.811304052895   -7.511500489376   -0.329683434806
              63 H      5.680843327711   -5.116632371736    0.294547045150
              64 H     10.924066904244    1.712359003852    1.522643032274
              65 H     13.362780661535    1.939644708425    1.927465604905
              66 H     14.991693753107    1.019999037074    0.280236625054
              67 H     14.161294051868   -0.122295006197   -1.773577941097
              68 H     11.723909235608   -0.345494391884   -2.175073687578
              69 H     10.673444576345    3.166707040906   -1.105362280848
              70 H      8.686548998889    4.902211759463   -1.691671382546
              71 H      4.731466181477    4.824877536351   -3.270966891884
              72 H      4.443488864971    7.231871330783   -3.815199629545
              73 H      5.508677087267    8.972165765341   -2.383388503474
              74 H      6.859907710043    8.286248613862   -0.405528530670
              75 H      7.145044518255    5.880175546185    0.134031365199
              76 H      1.926500645059    2.856415571879    0.488316432085
              77 C      6.662381176047    0.500442932124    2.255058192783
              78 O      6.894452279214    0.671122759535    3.346137386854
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     44 
    Coordinates:
               0 C     -0.912773144408   -0.120254753290    1.759341219034
               1 C     -0.708809858593    0.522014742625    0.538372016191
               2 C      0.578036087095    0.650573629939    0.020367121371
               3 C      1.681017949582    0.139194433406    0.718267416595
               4 C      1.464788276509   -0.510888528551    1.941108117213
               5 C      0.177654611825   -0.636809582142    2.458973604509
               6 C      3.059092026404    0.241208117957    0.173520937483
               7 C      3.629799492543    1.492233315911   -0.064242716923
               8 C      2.926343215413    2.739948489004    0.069247413544
               9 C      3.740484232558    3.703758489720   -0.445548592485
              10 C      4.965979719366    3.052080129219   -0.824117639609
              11 C      6.106498785625    3.746258229347   -1.236776616501
              12 C      7.365921049809    3.144950040851   -1.226408353399
              13 N      7.614496065257    1.832693906045   -0.903098604964
              14 C      8.976579775296    1.726825377445   -0.795102251518
              15 C      9.695286899380    0.549931072610   -0.567181169302
              16 C      9.086910606583   -0.702657199691   -0.656871758210
              17 C      9.802944913834   -1.950528886442   -0.668818737022
              18 C      8.898235363004   -2.916633857158   -0.985815502857
              19 C      7.619801094337   -2.266628576924   -1.089452841173
              20 N      7.749279122689   -0.918795649913   -0.884414398765
              21 C      6.418060828290   -2.963440187534   -1.233088702978
              22 C      5.192505392922   -2.362733311265   -0.942961192264
              23 C      3.948723802073   -3.077183572404   -0.826139607825
              24 C      3.040558457920   -2.202868443372   -0.323002109906
              25 C      3.714102664202   -0.939210447528   -0.188386401181
              26 N      5.020386814430   -1.048122489460   -0.585754337092
              27 C      6.478190868772   -4.402780860592   -1.596664720412
              28 C      6.986571153052   -4.781336757825   -2.846550419726
              29 C      7.057494486251   -6.126808019080   -3.206263529671
              30 C      6.628007961666   -7.113689350528   -2.318853430699
              31 C      6.131911676315   -6.747776876418   -1.068319375666
              32 C      6.058068452900   -5.402424412328   -0.708124331916
              33 C     11.158118944445    0.655240445933   -0.329660217060
              34 C     11.628274398941    1.302050400353    0.821655199022
              35 C     12.996809188137    1.424567947993    1.057531177250
              36 C     13.915087680754    0.910123350337    0.141770432686
              37 C     13.456971055934    0.273508425932   -1.011462972798
              38 C     12.088561042323    0.146540399311   -1.246668990302
              39 C      9.602699535521    2.989287968987   -1.082948263328
              40 C      8.602945552736    3.859455185111   -1.396520352218
              41 C      5.967748142222    5.188608136258   -1.562955779991
              42 C      5.204055158516    5.581012529623   -2.671969998639
              43 C      5.039283401179    6.930433085361   -2.976307879803
              44 C      5.628485891205    7.906211681143   -2.171939200933
              45 C      6.383580650154    7.525755384821   -1.061387722609
              46 C      6.553173306940    6.176670230465   -0.758757020935
              47 N      4.885386170510    1.705433250704   -0.581408905115
              48 H     -1.922352779371   -0.221762475942    2.163840086651
              49 H     -1.559028800974    0.919637275077   -0.020933106200
              50 H      0.731168017147    1.138074881252   -0.944697708050
              51 H      2.318597639551   -0.915642921139    2.490268845634
              52 H      0.026494716174   -1.141972295723    3.415665936273
              53 H      3.551679986475    4.772176288869   -0.521272397044
              54 H     10.866527998843   -2.068133680172   -0.476226699992
              55 H      9.066186002887   -3.986195703055   -1.093544821370
              56 Ni     6.317933336580    0.392954663586   -0.736038472999
              57 H      3.796577304755   -4.120333197141   -1.084203461536
              58 H      1.992147035789   -2.380850110509   -0.093235166900
              59 H      7.320997496667   -4.008976659158   -3.543480818476
              60 H      7.449169850526   -6.404941499071   -4.186977058681
              61 H      6.683440588030   -8.168999816065   -2.600489530422
              62 H      5.803827838247   -7.515905244476   -0.363579110759
              63 H      5.683167308974   -5.122110903433    0.278322665158
              64 H     10.909603541119    1.704652868306    1.539821539190
              65 H     13.347425820094    1.925103527430    1.962945681034
              66 H     14.988410854082    1.008295085786    0.325380096529
              67 H     14.170264741883   -0.123082275611   -1.738247983025
              68 H     11.733744982414   -0.339788361794   -2.157887370214
              69 H     10.676486800917    3.168062505018   -1.085017106294
              70 H      8.691140892896    4.900565027455   -1.696663934692
              71 H      4.741106207140    4.816962384178   -3.301187327792
              72 H      4.446134520051    7.220638640606   -3.847553338078
              73 H      5.495620956305    8.964319025916   -2.407877637978
              74 H      6.838658306086    8.284819536724   -0.420348844489
              75 H      7.130253376391    5.882100143089    0.121413005522
              76 H      1.929775201224    2.858660412642    0.490923998592
              77 C      6.663672299938    0.509686788871    2.251296403755
              78 O      6.899919996743    0.688301454519    3.340507627553
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     45 
    Coordinates:
               0 C     -0.918351521064   -0.118425443198    1.752188497719
               1 C     -0.712618203832    0.519159063330    0.528436065493
               2 C      0.575243701676    0.647133179862    0.012020077640
               3 C      1.677485390354    0.139193593671    0.713956105510
               4 C      1.459420041135   -0.506625961491    1.939280348153
               5 C      0.171305067977   -0.631268744196    2.455929453373
               6 C      3.056562432502    0.240889389724    0.171421512673
               7 C      3.627787243159    1.491867828744   -0.064404243701
               8 C      2.924087368096    2.739596849895    0.068450353507
               9 C      3.739448246409    3.703252168807   -0.439739252214
              10 C      4.965511876369    3.051693258527   -0.816626348034
              11 C      6.106247623218    3.746226623061   -1.227604237878
              12 C      7.365197324920    3.144814438064   -1.219059852230
              13 N      7.613786432177    1.832018394496   -0.898659254885
              14 C      8.975830091263    1.726253033730   -0.794416737829
              15 C      9.695189676352    0.549597820093   -0.568929706768
              16 C      9.086812553855   -0.702984913737   -0.657471035883
              17 C      9.803113722203   -1.950655351003   -0.668352179393
              18 C      8.898088968996   -2.917081826565   -0.983282478985
              19 C      7.619028508970   -2.267614749526   -1.088756999910
              20 N      7.748618931811   -0.919324047339   -0.883351343969
              21 C      6.416971278047   -2.965274437522   -1.234262481858
              22 C      5.191427271411   -2.364312935453   -0.945282262272
              23 C      3.947348699730   -3.078435166137   -0.836127242326
              24 C      3.038854217187   -2.203542259292   -0.325228195566
              25 C      3.712371367016   -0.939649091450   -0.189340675652
              26 N      5.019205296740   -1.049009128409   -0.585623485429
              27 C      6.477432928677   -4.404930017463   -1.594923607170
              28 C      6.986353968603   -4.785648488678   -2.844897588189
              29 C      7.060993887277   -6.130954174567   -3.200470194142
              30 C      6.634917395941   -7.115556149818   -2.308832765879
              31 C      6.137954931483   -6.747546694530   -1.058323562011
              32 C      6.059979424551   -5.402430783058   -0.702541935860
              33 C     11.158230638384    0.655080523215   -0.334725870398
              34 C     11.630912791314    1.301674308709    0.816036070857
              35 C     12.999347034367    1.425688536223    1.047939494296
              36 C     13.915013540308    0.912623509876    0.128998659249
              37 C     13.454450841049    0.275649072939   -1.023412215566
              38 C     12.086155919149    0.147239860557   -1.254639356350
              39 C      9.601256802776    2.989227677882   -1.082525294012
              40 C      8.601689431350    3.860058558772   -1.389592694534
              41 C      5.968314305905    5.189086708876   -1.554298287735
              42 C      5.205851514779    5.581669747814   -2.663375533043
              43 C      5.043723349449    6.931679919188   -2.969218740915
              44 C      5.634840547816    7.907766298249   -2.166648351635
              45 C      6.388983803304    7.527025645607   -1.056307631961
              46 C      6.555773847797    6.177328617347   -0.751959155596
              47 N      4.884448495863    1.704966279186   -0.577608508265
              48 H     -1.928741452939   -0.219071651262    2.155657338107
              49 H     -1.562177373537    0.913614467336   -0.034169235387
              50 H      0.729701629568    1.130751126977   -0.955293836177
              51 H      2.312479136811   -0.907967902496    2.491858599338
              52 H      0.018844877741   -1.132457625947    3.414914973521
              53 H      3.550876772137    4.771693846253   -0.514256407889
              54 H     10.867115864996   -2.067734201992   -0.475800307569
              55 H      9.065984862271   -3.986505737946   -1.089310578860
              56 Ni     6.316927201560    0.391839383211   -0.733899520362
              57 H      3.795141144262   -4.121761578056   -1.101171410046
              58 H      1.990219835324   -2.380907188185   -0.096933232008
              59 H      7.318736116868   -4.015141653309   -3.544932845591
              60 H      7.453475514122   -6.410692058452   -4.181168245719
              61 H      6.694124593719   -8.170600223017   -2.586837616859
              62 H      5.813159009319   -7.513718207130   -0.350099152476
              63 H      5.685908541058   -5.120548892369    0.284377649862
              64 H     10.914195712526    1.703427824121    1.536542879715
              65 H     13.351990565082    1.926501603847    1.952704725721
              66 H     14.988170874488    1.012145880843    0.309389895232
              67 H     14.165718596193   -0.119873016586   -1.752596801115
              68 H     11.729243514969   -0.338904882090   -2.165362880633
              69 H     10.674349818634    3.167888255718   -1.088412456362
              70 H      8.689250178235    4.901988157307   -1.687506815313
              71 H      4.741643057929    4.817222052356   -3.291297516253
              72 H      4.451437813946    7.222171009966   -3.840342828615
              73 H      5.504425471082    8.966372973424   -2.404045815100
              74 H      6.845923471334    8.286437254954   -0.417008585965
              75 H      7.133177317396    5.882370266640    0.127274654718
              76 H      1.926593748029    2.858044597031    0.485365173440
              77 C      6.662399604729    0.508268969840    2.253822273092
              78 O      6.901185975329    0.689268606000    3.341834595126
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     46 
    Coordinates:
               0 C     -0.917790178993   -0.115732157173    1.754349973729
               1 C     -0.712439115687    0.518515853134    0.528968088034
               2 C      0.575441234758    0.644987227019    0.011943303150
               3 C      1.678079727155    0.138920400335    0.714950456063
               4 C      1.460416600775   -0.503579357749    1.941913325787
               5 C      0.172314094266   -0.626803637711    2.459126443992
               6 C      3.057132997335    0.240135459459    0.172550428380
               7 C      3.627241209137    1.491021409751   -0.065805052780
               8 C      2.922298015314    2.738614864690    0.062723454455
               9 C      3.737462450991    3.701948096803   -0.446391983585
              10 C      4.964892858377    3.050475521892   -0.818176814638
              11 C      6.106166670215    3.745361901940   -1.227260250802
              12 C      7.365427008303    3.144572673002   -1.215873196640
              13 N      7.614046536875    1.831445433174   -0.895946010672
              14 C      8.975987845354    1.725813617818   -0.790822915153
              15 C      9.695527496954    0.548883134786   -0.568124965176
              16 C      9.087512303774   -0.703773435264   -0.658950098632
              17 C      9.803928637894   -1.951390582216   -0.673933786651
              18 C      8.899023189886   -2.917453461959   -0.987499068873
              19 C      7.619594714693   -2.268256076252   -1.089931465022
              20 N      7.749207677075   -0.920026526441   -0.882698595154
              21 C      6.417296206133   -2.966324826219   -1.233975143109
              22 C      5.192192912238   -2.365806373195   -0.942112715336
              23 C      3.948756507131   -3.080465176954   -0.830963705599
              24 C      3.040657084620   -2.205314820493   -0.319725999452
              25 C      3.713686423005   -0.940825922360   -0.185515927437
              26 N      5.020004756669   -1.050147715144   -0.582832945746
              27 C      6.477045450074   -4.405784578755   -1.595832430238
              28 C      6.982525656331   -4.785599533480   -2.847392703931
              29 C      7.055928446251   -6.130592822532   -3.204288213962
              30 C      6.632142305942   -7.115768325451   -2.312390102896
              31 C      6.138586400097   -6.748655600338   -1.060393521713
              32 C      6.061799498235   -5.403888857831   -0.703295493084
              33 C     11.158490101385    0.654402093646   -0.333484775800
              34 C     11.630723037319    1.296482839639    0.820382896518
              35 C     12.998843635002    1.421594367452    1.052532136291
              36 C     13.914617913340    0.914083257265    0.130856603083
              37 C     13.454567874674    0.281347411315   -1.024524497944
              38 C     12.086580270235    0.151745611903   -1.255967070823
              39 C      9.601181082459    2.989490036019   -1.076911659873
              40 C      8.601591436916    3.860567968858   -1.384580615019
              41 C      5.968441046441    5.188290530212   -1.554931310855
              42 C      5.210678889017    5.580348028495   -2.667379564331
              43 C      5.048753183577    6.930391517647   -2.973808594736
              44 C      5.635277178590    7.906903873609   -2.168481204288
              45 C      6.384732169054    7.526623311562   -1.054829195793
              46 C      6.551376916658    6.176923877316   -0.749891602818
              47 N      4.884320388102    1.703971953135   -0.577099168627
              48 H     -1.928205542954   -0.215069679073    2.158388540798
              49 H     -1.562351248655    0.911747499441   -0.034326662749
              50 H      0.729612959193    1.126229230477   -0.956387767482
              51 H      2.313793576436   -0.903258454205    2.495446263520
              52 H      0.020210403733   -1.125253049050    3.419417260704
              53 H      3.547897043272    4.770413584686   -0.525035782313
              54 H     10.867870615526   -2.068537043799   -0.484893790732
              55 H      9.067043795953   -3.986719720202   -1.095838084346
              56 Ni     6.317345640636    0.390880232614   -0.732173477166
              57 H      3.796648547669   -4.124244858067   -1.095562328799
              58 H      1.992561918504   -2.382819530229   -0.090856628700
              59 H      7.313008953076   -4.014628929564   -3.547672254083
              60 H      7.445639016842   -6.409594829948   -4.186202686474
              61 H      6.690386065985   -8.170549450286   -2.591400102284
              62 H      5.815594618773   -7.515254973054   -0.351989208090
              63 H      5.690410930547   -5.122809290946    0.284772688165
              64 H     10.913814753700    1.694076888553    1.542878097189
              65 H     13.351140407585    1.919105760290    1.959619643841
              66 H     14.987457561694    1.014657181090    0.311325836365
              67 H     14.165952101031   -0.109641314946   -1.755852173261
              68 H     11.729926361956   -0.330635836456   -2.169188854659
              69 H     10.673886223409    3.168358571657   -1.082293545068
              70 H      8.688913250590    4.903082886765   -1.682274238680
              71 H      4.749824939672    4.815489298132   -3.297314895994
              72 H      4.460046268810    7.220570402925   -3.847453331431
              73 H      5.504925936530    8.965510517140   -2.406314671570
              74 H      6.838024238749    8.286365722912   -0.413437821185
              75 H      7.125205032202    5.882151972335    0.131754277344
              76 H      1.924050825897    2.857128206905    0.475870324033
              77 C      6.662011177559    0.513217554596    2.255424531255
              78 O      6.907165882129    0.703670964942    3.340430099558
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     47 
    Coordinates:
               0 C     -0.915766815014   -0.112012621515    1.760758292069
               1 C     -0.712567490136    0.508872476138    0.528231529286
               2 C      0.574970655488    0.633546063319    0.009642966742
               3 C      1.679220013037    0.138896602255    0.718224936240
               4 C      1.463868480284   -0.490175306680    1.952471107993
               5 C      0.176100407575   -0.611492475437    2.471264475849
               6 C      3.058062729807    0.238811231028    0.174750785347
               7 C      3.625287280593    1.489189733402   -0.072371211844
               8 C      2.916658814016    2.735858749868    0.045035015840
               9 C      3.731927859370    3.698006626421   -0.464587644907
              10 C      4.962882338971    3.047316304046   -0.825793682384
              11 C      6.105669544731    3.743415677497   -1.228016353103
              12 C      7.365680137146    3.144780171047   -1.208886206945
              13 N      7.613978044457    1.830673617600   -0.893001300549
              14 C      8.975760439291    1.725713942992   -0.783051691429
              15 C      9.695827121073    0.547826618831   -0.566756850155
              16 C      9.088704206518   -0.704675838783   -0.664635476751
              17 C      9.806220882685   -1.951458142978   -0.688734537414
              18 C      8.900807561071   -2.916926361852   -1.002375856595
              19 C      7.620077946280   -2.268697348795   -1.096578800024
              20 N      7.749744478809   -0.920852028831   -0.884379848771
              21 C      6.417377757509   -2.967936540678   -1.234923335622
              22 C      5.193497685644   -2.368870663540   -0.934769603199
              23 C      3.952003203491   -3.085357986537   -0.814395200654
              24 C      3.045092876572   -2.209686744780   -0.300535806499
              25 C      3.716430099335   -0.943265366745   -0.175852200702
              26 N      5.021195973775   -1.052270864693   -0.577924812888
              27 C      6.475695871847   -4.406913302220   -1.599176002046
              28 C      6.970998348858   -4.784147170705   -2.855585910201
              29 C      7.042241754138   -6.128348063565   -3.215477607668
              30 C      6.626521646138   -7.115204868819   -2.321741365722
              31 C      6.143152200385   -6.750660688011   -1.065023961373
              32 C      6.068561923405   -5.406723468233   -0.704878708476
              33 C     11.158651521035    0.652299872594   -0.330574533915
              34 C     11.629777601224    1.279834681812    0.831971390691
              35 C     12.997479730948    1.404149787451    1.065630348824
              36 C     13.913586948919    0.910380122892    0.136951349473
              37 C     13.454566370057    0.292048923456   -1.026959382893
              38 C     12.087023792728    0.163040837895   -1.259891877113
              39 C      9.600581241559    2.991731541877   -1.060326127689
              40 C      8.601573362731    3.863383405991   -1.367782632290
              41 C      5.968486259130    5.186416591438   -1.557095847261
              42 C      5.226148866209    5.577405161415   -2.680032686579
              43 C      5.064872075933    6.927570875899   -2.987127484165
              44 C      5.636388048978    7.904885499562   -2.172070857509
              45 C      6.370509051369    7.525460412941   -1.048080680697
              46 C      6.536569702684    6.175686347163   -0.742408287247
              47 N      4.883679544908    1.701741284976   -0.579689432893
              48 H     -1.925904961558   -0.209869609474    2.166043860474
              49 H     -1.563830414078    0.893210034409   -0.039270359896
              50 H      0.727695471907    1.104702455770   -0.963781196598
              51 H      2.318619617993   -0.880762077592    2.510412522898
              52 H      0.025745134689   -1.099270014567    3.437221801123
              53 H      3.540121760763    4.765587138631   -0.550484266005
              54 H     10.871098893985   -2.068485154067   -0.505382182810
              55 H      9.069476789953   -3.985456387453   -1.116352150035
              56 Ni     6.317688371008    0.389158769328   -0.731608262600
              57 H      3.800118678924   -4.130492054641   -1.074675972099
              58 H      1.998489354806   -2.388114293261   -0.065280206573
              59 H      7.294972952379   -4.011783386529   -3.557348443262
              60 H      7.423840693860   -6.405242419540   -4.201190909680
              61 H      6.683025466181   -8.169330543581   -2.603073581940
              62 H      5.826621520646   -7.518590357774   -0.355242870931
              63 H      5.705307956466   -5.127693884437    0.286789742374
              64 H     10.912353657497    1.666883653843    1.559673693078
              65 H     13.349091354206    1.890444521318    1.979368723017
              66 H     14.985979030118    1.010497150873    0.318540669580
              67 H     14.166219492155   -0.087909341669   -1.763677620804
              68 H     11.730893212787   -0.307822199466   -2.179633788440
              69 H     10.672856009650    3.171879287128   -1.060298045878
              70 H      8.689116079375    4.907708314019   -1.659800256571
              71 H      4.776567415490    4.811872090986   -3.317390095631
              72 H      4.488066396169    7.217186072493   -3.868791820287
              73 H      5.506346915421    8.963516319199   -2.410476045511
              74 H      6.812090897787    8.285749985584   -0.399312397213
              75 H      7.098676084621    5.881183012859    0.146788294125
              76 H      1.916086814507    2.854443878117    0.451098551632
              77 C      6.659883332653    0.534344858154    2.254195077234
              78 O      6.928988924079    0.760498872926    3.326633145044
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     48 
    Coordinates:
               0 C     -0.911888639808   -0.105042142052    1.772524299813
               1 C     -0.712195829688    0.493408624351    0.528494170917
               2 C      0.574761742738    0.614695964461    0.007135727742
               3 C      1.681596825080    0.138760085062    0.724427699209
               4 C      1.470016927372   -0.467743092247    1.970426583637
               5 C      0.182816397336   -0.585453833781    2.492023820116
               6 C      3.060041634078    0.236297507887    0.179063954003
               7 C      3.622572715264    1.485596303370   -0.083125686283
               8 C      2.907869383969    2.730587422445    0.015056006614
               9 C      3.723219770194    3.690618532058   -0.494797260606
              10 C      4.959949070700    3.041409202307   -0.838127567414
              11 C      6.105091355584    3.739643626017   -1.229065096520
              12 C      7.366288106338    3.144752777404   -1.197043453245
              13 N      7.613928239343    1.829141646601   -0.887521983320
              14 C      8.975453724065    1.725184085553   -0.769380970512
              15 C      9.696520333636    0.545734623846   -0.563194161060
              16 C      9.090895936802   -0.706419550339   -0.672804065529
              17 C      9.810061862318   -1.951751843532   -0.711636282958
              18 C      8.903681317032   -2.916066871386   -1.026487782654
              19 C      7.620911358843   -2.269368212173   -1.107456584362
              20 N      7.750863585773   -0.922227306757   -0.886322780690
              21 C      6.417489308012   -2.970423969151   -1.237114565402
              22 C      5.195865107843   -2.373784599649   -0.922692150875
              23 C      3.957764791177   -3.093383325641   -0.786555397615
              24 C      3.052911845531   -2.217049232224   -0.267472286262
              25 C      3.721270398379   -0.947515709585   -0.158985572223
              26 N      5.023250296804   -1.055740977663   -0.569088156085
              27 C      6.473099916726   -4.408496793318   -1.606011959063
              28 C      6.951348864494   -4.781023042001   -2.870396339975
              29 C      7.018433568292   -6.123811636739   -3.235880820099
              30 C      6.615822698829   -7.113771292653   -2.339745227361
              31 C      6.149512814757   -6.753918040428   -1.075278288523
              32 C      6.079073309996   -5.411469176083   -0.709477912280
              33 C     11.159073463119    0.648558233069   -0.324263544233
              34 C     11.628161131510    1.251736323518    0.852522193476
              35 C     12.994978122201    1.375721777434    1.088530741559
              36 C     13.911653862855    0.905987909643    0.148254875108
              37 C     13.454592217736    0.311625400845   -1.029606290136
              38 C     12.087992245064    0.182496674924   -1.264814638918
              39 C      9.599442880441    2.994962716927   -1.033054484289
              40 C      8.601539723937    3.867561834105   -1.340000001288
              41 C      5.968634954174    5.182624987087   -1.561268588963
              42 C      5.251866962418    5.571357669309   -2.701062240866
              43 C      5.091517750195    6.921606642872   -3.009903289572
              44 C      5.637980803747    7.900624429535   -2.179933101567
              45 C      6.346659615777    7.523102806015   -1.039319954860
              46 C      6.511889949576    6.173332772474   -0.731772639814
              47 N      4.883080483041    1.697482292796   -0.583761969891
              48 H     -1.921560148357   -0.200064076406    2.180031740879
              49 H     -1.565646952682    0.863183840173   -0.045569759526
              50 H      0.725122536715    1.069010736025   -0.974425473000
              51 H      2.326982174341   -0.843311821315    2.535307163153
              52 H      0.035318629756   -1.055247323005    3.467113329581
              53 H      3.527606803718    4.756561734280   -0.592927429242
              54 H     10.876412300338   -2.068731234137   -0.537103700355
              55 H      9.073296574013   -3.983283886258   -1.150135937707
              56 Ni     6.318755677625    0.385899597548   -0.730208674160
              57 H      3.806281929950   -4.140664819348   -1.039603911661
              58 H      2.008870956573   -2.397155558195   -0.020854693593
              59 H      7.264727104791   -4.006083813036   -3.574104335473
              60 H      7.386387154412   -6.396872373492   -4.227843156789
              61 H      6.669036832896   -8.166725885773   -2.625393175692
              62 H      5.843482177598   -7.524300009207   -0.363726938048
              63 H      5.729431322771   -5.136194317910    0.288095865322
              64 H     10.909827447005    1.620542791880    1.588763036611
              65 H     13.345259540188    1.843402596460    2.013138614545
              66 H     14.983100046759    1.006320945786    0.331491921350
              67 H     14.166680844379   -0.048931316336   -1.775281517040
              68 H     11.732878924647   -0.268864103318   -2.195371150746
              69 H     10.670807736355    3.177201818170   -1.024538194215
              70 H      8.689465459450    4.914764006834   -1.623057756055
              71 H      4.821008904446    4.804400238679   -3.349800979993
              72 H      4.534375395597    7.209898084052   -3.904423444823
              73 H      5.508313949345    8.959190100913   -2.419803267789
              74 H      6.768659380805    8.284563976085   -0.379228720896
              75 H      7.054560081679    5.879645576014    0.169565779878
              76 H      1.903545710717    2.849280130462    0.408581097173
              77 C      6.656070936815    0.569352386859    2.253592386059
              78 O      6.965658663755    0.854371753007    3.300818305366
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     49 
    Coordinates:
               0 C     -0.916618691439   -0.101234552146    1.758146348344
               1 C     -0.713803876474    0.482634759787    0.507928772916
               2 C      0.575124979660    0.601354649343   -0.009967627765
               3 C      1.679743611950    0.136534007933    0.717239722767
               4 C      1.465526689105   -0.455122236116    1.969690023503
               5 C      0.176297353708   -0.569759159331    2.487893796203
               6 C      3.060169424574    0.232180455626    0.175620847871
               7 C      3.623540647367    1.480440181812   -0.088377884140
               8 C      2.904767815700    2.723572546914    0.000176794554
               9 C      3.720720109877    3.684202023258   -0.501644468810
              10 C      4.960503466893    3.037407243580   -0.836922439755
              11 C      6.105293056208    3.738540040951   -1.221589829426
              12 C      7.367293121045    3.146372969110   -1.186896975534
              13 N      7.615284443300    1.829568723344   -0.884643570081
              14 C      8.977175596970    1.726533455135   -0.763346444821
              15 C      9.697982007705    0.545400778685   -0.563360143285
              16 C      9.092089388914   -0.706322972249   -0.676831646378
              17 C      9.813571919383   -1.949631639664   -0.722204109510
              18 C      8.905810490911   -2.915513675990   -1.034985912578
              19 C      7.621650284181   -2.270594853671   -1.109764810041
              20 N      7.751289954605   -0.922824370981   -0.885694653232
              21 C      6.418498123160   -2.973074230292   -1.236354339741
              22 C      5.197129414415   -2.377347907305   -0.919217666319
              23 C      3.960896362351   -3.099183060442   -0.776855905887
              24 C      3.055229980113   -2.222886850101   -0.257287066370
              25 C      3.721178232036   -0.952089200894   -0.157128950227
              26 N      5.023046788879   -1.058975426104   -0.566792961145
              27 C      6.473008572222   -4.412250900822   -1.602316914041
              28 C      6.943174885578   -4.788694933143   -2.868228797057
              29 C      7.007168914776   -6.132932950810   -3.229716216579
              30 C      6.610089313885   -7.119719373337   -2.327683124005
              31 C      6.151815862722   -6.755889565689   -1.061513697346
              32 C      6.084285495715   -5.412176672923   -0.699691097255
              33 C     11.161536609363    0.645552679552   -0.327945828555
              34 C     11.635216559861    1.226110468711    0.858990756745
              35 C     13.002696139729    1.348607990085    1.089536109513
              36 C     13.914234849055    0.900620524316    0.133529970119
              37 C     13.452331142300    0.328516852814   -1.054356347371
              38 C     12.085198775665    0.199985567551   -1.283853364949
              39 C      9.599278276496    2.999194552185   -1.019202755647
              40 C      8.601481048500    3.872583574795   -1.322326898261
              41 C      5.968095511130    5.181991242359   -1.552867288391
              42 C      5.263174338635    5.572616936571   -2.698655837164
              43 C      5.102593214940    6.923937140250   -3.004040656113
              44 C      5.636410544002    7.901974435292   -2.164903307022
              45 C      6.333535775576    7.522432710922   -1.018334864850
              46 C      6.498952712947    6.171691621101   -0.714110013441
              47 N      4.885715460256    1.693642371366   -0.582604119658
              48 H     -1.927773652192   -0.193978792754    2.162986584146
              49 H     -1.565822760087    0.843750859982   -0.073565652043
              50 H      0.728882689116    1.046017613545   -0.995278252979
              51 H      2.321124982074   -0.821568104338    2.542198759142
              52 H      0.026154731645   -1.027514428558    3.468151915131
              53 H      3.521337550074    4.748966673343   -0.603010473438
              54 H     10.881717213315   -2.066042533321   -0.554130206554
              55 H      9.078294793404   -3.981937547761   -1.162643447666
              56 Ni     6.319965313306    0.384286108714   -0.728206703809
              57 H      3.809345849234   -4.147516998623   -1.024778849680
              58 H      2.012058771126   -2.405416273438   -0.005580500068
              59 H      7.252183295405   -4.015908426714   -3.576382186757
              60 H      7.368464143275   -6.409291014233   -4.223150671878
              61 H      6.660994221529   -8.173658926901   -2.610241349472
              62 H      5.850109194150   -7.523891742051   -0.345521778611
              63 H      5.740592613483   -5.132673022941    0.298766078997
              64 H     10.920542292619    1.579042960841    1.606977474214
              65 H     13.356742816290    1.798891842647    2.022269101543
              66 H     14.985816496103    1.000646159252    0.312142344245
              67 H     14.160049072992   -0.014619259133   -1.812300678240
              68 H     11.725966401490   -0.233693999238   -2.222054210244
              69 H     10.669394914764    3.184794906222   -1.006998112496
              70 H      8.690263915945    4.921871614292   -1.599252197426
              71 H      4.841018876733    4.807049656167   -3.355037724252
              72 H      4.554068729474    7.213692337211   -3.903160141863
              73 H      5.505969178058    8.961126235249   -2.402340610680
              74 H      6.745996424382    8.282357254101   -0.350807111255
              75 H      7.032334363477    5.876369554719    0.191934747667
              76 H      1.897517140474    2.841756902665    0.382301938738
              77 C      6.653803169052    0.606386785424    2.251851739358
              78 O      7.005583560838    0.954039634294    3.265459566448
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     50 
    Coordinates:
               0 C     -0.908583071448   -0.101223791950    1.782312858988
               1 C     -0.711706346476    0.468317271520    0.524422556435
               2 C      0.575503872063    0.587061452138    0.002403260520
               3 C      1.684405539643    0.136903332732    0.733142761260
               4 C      1.476121092315   -0.440705988639    1.993228168653
               5 C      0.188680782260   -0.555461773519    2.515524508515
               6 C      3.063453928945    0.231383847442    0.187561152784
               7 C      3.622364585267    1.478322700606   -0.091897519183
               8 C      2.899410892722    2.720300310327   -0.018965185600
               9 C      3.714022455926    3.677717535263   -0.529983707415
              10 C      4.958281904331    3.031654937427   -0.850087386427
              11 C      6.105122669492    3.733597111405   -1.226917717628
              12 C      7.368200155497    3.144735138878   -1.176745164069
              13 N      7.614822331801    1.827443163822   -0.875350507132
              14 C      8.976138051060    1.724897572728   -0.746019097201
              15 C      9.697377561248    0.542717744358   -0.553013978047
              16 C      9.092767060770   -0.708479324423   -0.677061127231
              17 C      9.814422488132   -1.950955065828   -0.736704367549
              18 C      8.906216474973   -2.913867299352   -1.050525487499
              19 C      7.620831968786   -2.269198004221   -1.117194850814
              20 N      7.751332972557   -0.923024588229   -0.881954902949
              21 C      6.416584381664   -2.971930242769   -1.241728172290
              22 C      5.197858755130   -2.378507503658   -0.910721688085
              23 C      3.964278894768   -3.102412184360   -0.756637755869
              24 C      3.062170588313   -2.226543848518   -0.226565822755
              25 C      3.726280828492   -0.953740843035   -0.137249944178
              26 N      5.024686526064   -1.059654734039   -0.556517817671
              27 C      6.468278935374   -4.408816697215   -1.617755369394
              28 C      6.926891700003   -4.776043280792   -2.891006343229
              29 C      6.988298390171   -6.117322470504   -3.262863316840
              30 C      6.600114207093   -7.110376081260   -2.364093859774
              31 C      6.153054994506   -6.755769861538   -1.091017575304
              32 C      6.088297060015   -5.415112553745   -0.718785456260
              33 C     11.160162337928    0.641593438139   -0.314164443231
              34 C     11.630935459260    1.203689635446    0.882719316628
              35 C     12.997273608132    1.325046293513    1.117189539870
              36 C     13.910314128640    0.894373326306    0.155369634629
              37 C     13.451256639241    0.340960116232   -1.042532390343
              38 C     12.085286919445    0.213564106115   -1.276023681749
              39 C      9.598490684989    2.999768849737   -0.991463145975
              40 C      8.602442200061    3.873456368460   -1.297074004068
              41 C      5.968249471973    5.175849924173   -1.566394996123
              42 C      5.286555615097    5.559416917526   -2.728673214707
              43 C      5.126543841898    6.909420178206   -3.041901569977
              44 C      5.637599757736    7.892594277713   -2.194421365630
              45 C      6.311631949998    7.519797402967   -1.031579154564
              46 C      6.476703684566    6.170456412981   -0.719565305773
              47 N      4.885852821708    1.689940796046   -0.583900640890
              48 H     -1.918343148185   -0.194283681782    2.190251011763
              49 H     -1.567088655817    0.817843906381   -0.059789006870
              50 H      0.724694484524    1.019580417767   -0.988947247617
              51 H      2.335147624683   -0.796341532071    2.568235388777
              52 H      0.043405092078   -1.002249488848    3.501575700076
              53 H      3.511892200189    4.740604162131   -0.644223362780
              54 H     10.883111741475   -2.068149225810   -0.575282621028
              55 H      9.078341874369   -3.978708552577   -1.186631904747
              56 Ni     6.321362910141    0.381551774340   -0.722744839661
              57 H      3.812515143278   -4.151656804101   -1.002471383594
              58 H      2.021519311286   -2.409958258116    0.035986863460
              59 H      7.228884724766   -3.998309993187   -3.596700427235
              60 H      7.340738639355   -6.386204080442   -4.261819835182
              61 H      6.649063698128   -8.161913305253   -2.654606977606
              62 H      5.858523586304   -7.528652129604   -0.377589253048
              63 H      5.754083323693   -5.143242412160    0.285191462599
              64 H     10.914759034183    1.543092965132    1.635075008140
              65 H     13.349321379129    1.761000270978    2.057503827928
              66 H     14.980917199980    0.993469234704    0.337152482086
              67 H     14.160212459661    0.011853613616   -1.804954846978
              68 H     11.727813924131   -0.205027811892   -2.221856321719
              69 H     10.668334948038    3.186134611681   -0.970132452721
              70 H      8.691960144062    4.924240575180   -1.567355531111
              71 H      4.881895140828    4.789472866111   -3.391264016840
              72 H      4.596043257467    7.194121363866   -3.953621396286
              73 H      5.507401526288    8.950635596154   -2.437957258898
              74 H      6.706112522978    8.283905249730   -0.357902506012
              75 H      6.992793659105    5.879679995741    0.198179529802
              76 H      1.890165107071    2.839140782811    0.358491924611
              77 C      6.649600448816    0.643981167197    2.274645301902
              78 O      7.041615945869    1.049866697713    3.251880963930
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     51 
    Coordinates:
               0 C     -0.913449303890   -0.130883230426    1.765212300854
               1 C     -0.711157965206    0.476178930735    0.525594874782
               2 C      0.578147683544    0.608124067854    0.012487249468
               3 C      1.682944739675    0.133663371277    0.734306685000
               4 C      1.468997042953   -0.482106431457    1.975505235677
               5 C      0.179635474378   -0.610050243868    2.488913186804
               6 C      3.064148191059    0.234059599261    0.194201835687
               7 C      3.632550923368    1.484695169757   -0.057993563873
               8 C      2.917336040642    2.728883122258    0.042298199350
               9 C      3.729194317950    3.688439697922   -0.473282417257
              10 C      4.965333205228    3.040791129375   -0.821332664632
              11 C      6.107338773616    3.738823910186   -1.218826052420
              12 C      7.370087062683    3.146445195790   -1.179891063180
              13 N      7.615496423636    1.832231549598   -0.864376850926
              14 C      8.976703120974    1.726952895200   -0.744094578809
              15 C      9.691136632155    0.544942130790   -0.536759557200
              16 C      9.082586337998   -0.705140511927   -0.644452008196
              17 C      9.804692639822   -1.947435733407   -0.688702165026
              18 C      8.897886882912   -2.912887423061   -1.001589696468
              19 C      7.614934042195   -2.266772515498   -1.092356658830
              20 N      7.742961138784   -0.919738595784   -0.858999172634
              21 C      6.412573543343   -2.965180580161   -1.248319221602
              22 C      5.189789035585   -2.369395420667   -0.941625141156
              23 C      3.949442479818   -3.088043760096   -0.817320131315
              24 C      3.046336543861   -2.216613224418   -0.279446880454
              25 C      3.716121455103   -0.949896547388   -0.160436769200
              26 N      5.018320569012   -1.056527231168   -0.569735985342
              27 C      6.469278538900   -4.402690428437   -1.623886489351
              28 C      6.960737960163   -4.776163041209   -2.883562326866
              29 C      7.030643243764   -6.119764567812   -3.247566207143
              30 C      6.617885018739   -7.108168450581   -2.354435627586
              31 C      6.136994199162   -6.747201449729   -1.094523352373
              32 C      6.063986056108   -5.404645457847   -0.730304524846
              33 C     11.155618384716    0.641481289741   -0.310463517104
              34 C     11.639839548375    1.215400699388    0.873672359712
              35 C     13.009189480521    1.331242550069    1.093854890753
              36 C     13.911202760827    0.884382846908    0.129360904047
              37 C     13.438289765528    0.321296432593   -1.057340568665
              38 C     12.069349774279    0.199620382084   -1.276387236995
              39 C      9.601455238220    2.996422474601   -1.008828982007
              40 C      8.606919090580    3.868817270579   -1.318653130180
              41 C      5.967626705300    5.178041186427   -1.568135926297
              42 C      5.247710446439    5.555277965786   -2.709987403152
              43 C      5.087620193643    6.903213466897   -3.033024522920
              44 C      5.637666091660    7.891995556254   -2.216773743322
              45 C      6.350550957452    7.526127301490   -1.074069509409
              46 C      6.515348422349    6.178993155788   -0.752615124891
              47 N      4.891627453020    1.697618494002   -0.561725611648
              48 H     -1.924606730433   -0.235159213330    2.165768638488
              49 H     -1.563298873629    0.843970593207   -0.051999243515
              50 H      0.732299910754    1.067945950238   -0.966261963078
              51 H      2.324938344330   -0.859102439898    2.542006544481
              52 H      0.029714393367   -1.087395994123    3.460343096399
              53 H      3.527895085230    4.751953707303   -0.570985451178
              54 H     10.872564150161   -2.065617321779   -0.516613876930
              55 H      9.074145029396   -3.977923342170   -1.128253488901
              56 Ni     6.314872551809    0.389925338616   -0.706942419407
              57 H      3.792018757152   -4.131485499589   -1.081713174419
              58 H      2.001913107467   -2.400692713126   -0.029096012165
              59 H      7.283383698502   -4.001870445526   -3.584319739964
              60 H      7.410038704055   -6.394300155043   -4.235860794387
              61 H      6.674066742124   -8.161204176644   -2.638792926486
              62 H      5.822684325942   -7.516501911328   -0.385352037921
              63 H      5.703262270680   -5.125574811650    0.263366803319
              64 H     10.932992185696    1.567195152007    1.628943657527
              65 H     13.371463671079    1.775259068454    2.025379170733
              66 H     14.984379015135    0.978445774680    0.300429626202
              67 H     14.137871197168   -0.020701623330   -1.822548171850
              68 H     11.701509673957   -0.228067971855   -2.213044143827
              69 H     10.672316769737    3.183092904445   -0.993644142423
              70 H      8.701872714404    4.914282518438   -1.602099972173
              71 H      4.813419400721    4.782140555063   -3.350047692579
              72 H      4.526965721429    7.181941536324   -3.929063757756
              73 H      5.507550242528    8.948207504921   -2.468185299385
              74 H      6.776041967939    8.293971462269   -0.423380007982
              75 H      7.060975543031    5.895000853612    0.150669759276
              76 H      1.913841924283    2.850010222958    0.440820517700
              77 C      6.639361346250    0.661365819839    2.329053081164
              78 O      7.036001798790    1.087343659349    3.294974082177
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     52 
    Coordinates:
               0 C     -0.907549188253   -0.122201334668    1.794227968446
               1 C     -0.709106405827    0.471671170274    0.548239885040
               2 C      0.578514385397    0.600077138105    0.029481196815
               3 C      1.686682134670    0.135746165365    0.751460239504
               4 C      1.476120945925   -0.465939486028    1.999352959893
               5 C      0.188465089191   -0.590528195853    2.518424229237
               6 C      3.065921189472    0.234755426935    0.207042285303
               7 C      3.627383627184    1.484061308371   -0.059948900971
               8 C      2.908013922810    2.728051727889    0.019911964269
               9 C      3.719772873118    3.683375152608   -0.496613230834
              10 C      4.960371874196    3.034954150988   -0.829743507394
              11 C      6.105808564214    3.732839087910   -1.223031490210
              12 C      7.368513059118    3.143509563880   -1.170753652783
              13 N      7.612859555504    1.829334225654   -0.854554680795
              14 C      8.972990152886    1.724082472996   -0.726190801723
              15 C      9.689740134748    0.541849017578   -0.525916533527
              16 C      9.084436347888   -0.708843851551   -0.648871463260
              17 C      9.806494869666   -1.951699965380   -0.706491647879
              18 C      8.897930467037   -2.914370596692   -1.041149674933
              19 C      7.615025234032   -2.267318570956   -1.106390080774
              20 N      7.743766163090   -0.922886893989   -0.861721998214
              21 C      6.410803368541   -2.965286454243   -1.250381914472
              22 C      5.189356275308   -2.372364163956   -0.924562732698
              23 C      3.950482909306   -3.091963794593   -0.788554407404
              24 C      3.051688385611   -2.219839468591   -0.250628180907
              25 C      3.721244393839   -0.950652190263   -0.137198807820
              26 N      5.019709209583   -1.058274386794   -0.556865246242
              27 C      6.466769319006   -4.399965388232   -1.636251162109
              28 C      6.943279144634   -4.761939100279   -2.905279430661
              29 C      7.011982626367   -6.102282119016   -3.281832473002
              30 C      6.611760733459   -7.100022570771   -2.392686549618
              31 C      6.146888988260   -6.750483326482   -1.123468916463
              32 C      6.075824603768   -5.410981341070   -0.746534101897
              33 C     11.154036928832    0.640919751508   -0.294305185547
              34 C     11.631761830775    1.204304174765    0.897667562007
              35 C     13.000388177368    1.324122334589    1.125663090360
              36 C     13.909408634811    0.890395550973    0.161718614939
              37 C     13.443264241334    0.338225327756   -1.033017706596
              38 C     12.074914789565    0.213375393076   -1.260205274193
              39 C      9.598602593574    2.994967934155   -0.982830037581
              40 C      8.604832568413    3.867113144346   -1.301809810244
              41 C      5.968086970249    5.170261381523   -1.579810139832
              42 C      5.260788271624    5.540229975313   -2.731964624188
              43 C      5.103744456127    6.885951951641   -3.064884011931
              44 C      5.645084030693    7.879242649761   -2.248698352112
              45 C      6.345243484794    7.520281201132   -1.096045904842
              46 C      6.506850401144    6.175492927638   -0.764651135465
              47 N      4.887716614245    1.693922493158   -0.558444754269
              48 H     -1.917604159943   -0.223019336446    2.199703478394
              49 H     -1.563680150653    0.831942054796   -0.029427385857
              50 H      0.728837618360    1.049493983271   -0.954357062296
              51 H      2.334101409603   -0.833218390570    2.567236826339
              52 H      0.041935560535   -1.056850187439    3.495097185977
              53 H      3.516907034150    4.746129840493   -0.608916257115
              54 H     10.874673463283   -2.070866689029   -0.535789552740
              55 H      9.071430754938   -3.979082615526   -1.187388337539
              56 Ni     6.315536418630    0.385246670855   -0.700465882227
              57 H      3.792568799705   -4.136516655084   -1.051733083089
              58 H      2.010061484738   -2.403265507919    0.001797417827
              59 H      7.254947493043   -3.980900275479   -3.603476616318
              60 H      7.379254898646   -6.367554386712   -4.277085806359
              61 H      6.666099613197   -8.150780230127   -2.687142684632
              62 H      5.842760289618   -7.526988131600   -0.417184916170
              63 H      5.728174990390   -5.142434567884    0.254605634778
              64 H     10.919441353275    1.545408205584    1.652684575075
              65 H     13.357360590875    1.760306544803    2.062771059801
              66 H     14.982311114419    0.986736441185    0.339476302437
              67 H     14.148685319719    0.007172810511   -1.797938827756
              68 H     11.711916112322   -0.204757727197   -2.203033602897
              69 H     10.669217345592    3.180842520656   -0.961431601530
              70 H      8.699395199340    4.913322244044   -1.584821958050
              71 H      4.834335687081    4.762695124207   -3.371581236322
              72 H      4.553850940882    7.159579430288   -3.968618828384
              73 H      5.518338725092    8.933893749498   -2.507977137969
              74 H      6.763847477332    8.292663914797   -0.446139557897
              75 H      7.043778388394    5.896088565572    0.144754688780
              76 H      1.902617644385    2.849783418760    0.406476795531
              77 C      6.635101510604    0.666425821539    2.323012384293
              78 O      7.049209125150    1.114545759678    3.273126513492
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     53 
    Coordinates:
               0 C     -0.923425417749   -0.109235759784    1.759065144558
               1 C     -0.714699193652    0.471751935080    0.508459085224
               2 C      0.576717953094    0.593696763066   -0.001356930050
               3 C      1.678915095117    0.134869230447    0.733357689104
               4 C      1.458380922756   -0.452160666758    1.986692184067
               5 C      0.166620276747   -0.570007354736    2.497060399387
               6 C      3.061449642441    0.229867644884    0.197721740752
               7 C      3.621257245585    1.477137306338   -0.072942327389
               8 C      2.898069145298    2.719096032837   -0.001581471593
               9 C      3.713023952304    3.675686078808   -0.512172411943
              10 C      4.958472964541    3.029484805036   -0.829375595427
              11 C      6.105413923518    3.731561588944   -1.210050633177
              12 C      7.367433275779    3.143794122129   -1.162123365030
              13 N      7.612042624974    1.826742782328   -0.860031152683
              14 C      8.974365448653    1.721778517090   -0.730491997095
              15 C      9.696845233611    0.539318996006   -0.537148295627
              16 C      9.091983455091   -0.711290520583   -0.665208351352
              17 C      9.813707699355   -1.953961954215   -0.729753147938
              18 C      8.903695786202   -2.915600090701   -1.052208130004
              19 C      7.618539498664   -2.270546234866   -1.109156664714
              20 N      7.748127345743   -0.925410145681   -0.871249054879
              21 C      6.414692788998   -2.972105754321   -1.237358357434
              22 C      5.194300057311   -2.379727380467   -0.907761576514
              23 C      3.958127581065   -3.102240742769   -0.760322680185
              24 C      3.056013867556   -2.227576067701   -0.235062600427
              25 C      3.722792466717   -0.955730893801   -0.132687428242
              26 N      5.021793128577   -1.061995628888   -0.550694892687
              27 C      6.469259672145   -4.407804471663   -1.614610118207
              28 C      6.932069326473   -4.774221390238   -2.886516534504
              29 C      6.995595908519   -6.115602180070   -3.258418370973
              30 C      6.605062921494   -7.110350106600   -2.361502915967
              31 C      6.154459340648   -6.756405260708   -1.089600736536
              32 C      6.087303176098   -5.415630061376   -0.717509861910
              33 C     11.163172833977    0.637872626300   -0.310182772418
              34 C     11.644907735766    1.185861374331    0.889173077398
              35 C     13.013545762959    1.312672554237    1.109756052830
              36 C     13.918563555165    0.900190868688    0.132192989683
              37 C     13.448868383450    0.359558288539   -1.067971889411
              38 C     12.080893830318    0.226460912061   -1.287444847809
              39 C      9.597645466012    2.995210534988   -0.981994558670
              40 C      8.602033724711    3.869738765612   -1.290393363791
              41 C      5.968808711094    5.171383703615   -1.554802934840
              42 C      5.274535758923    5.548693450525   -2.711816083894
              43 C      5.119214348028    6.896562087851   -3.034827491410
              44 C      5.647249398737    7.883990198802   -2.202425251861
              45 C      6.331979309537    7.517368100679   -1.044001572272
              46 C      6.492439309519    6.170284523993   -0.722362653721
              47 N      4.886180187883    1.688019097792   -0.563162403857
              48 H     -1.936670261714   -0.204479849189    2.157766399340
              49 H     -1.564583493987    0.827710505104   -0.079161810372
              50 H      0.734919520226    1.035286769911   -0.987398853426
              51 H      2.311499811373   -0.812380869155    2.565908081827
              52 H      0.012138885612   -1.024868970541    3.477816068874
              53 H      3.509981873968    4.738896653607   -0.630809355428
              54 H     10.883139308360   -2.071503720099   -0.567776903965
              55 H      9.075294869872   -3.979780024623   -1.195891828304
              56 Ni     6.318762163988    0.379522885265   -0.711271141490
              57 H      3.804928517102   -4.149904598853   -1.011646093790
              58 H      2.014338084409   -2.411070361110    0.019164437590
              59 H      7.235000162969   -3.995909676699   -3.591272094210
              60 H      7.350728065585   -6.384159991793   -4.256062347402
              61 H      6.655618344860   -8.162147517781   -2.652347366376
              62 H      5.858010638673   -7.530413091320   -0.377472996863
              63 H      5.750723910639   -5.144744988910    0.285439117606
              64 H     10.934921552747    1.512339899809    1.653394184620
              65 H     13.373931039908    1.738815355993    2.051481102179
              66 H     14.990562897524    1.003992299015    0.303138315487
              67 H     14.151489292117    0.045304273995   -1.842867599527
              68 H     11.714065034756   -0.180683861539   -2.234782640563
              69 H     10.667282424108    3.180084993932   -0.964943822022
              70 H      8.693307447989    4.919371345952   -1.566823331041
              71 H      4.858254937178    4.775503194602   -3.363636313665
              72 H      4.580931283376    7.176289390718   -3.942982952283
              73 H      5.521721013555    8.940592317363   -2.454006557770
              74 H      6.738804609116    8.285262564741   -0.381558789908
              75 H      7.016677558063    5.884220389262    0.191475261713
              76 H      1.888732742132    2.837563441969    0.371719135577
              77 C      6.634935482835    0.685828968422    2.297086839023
              78 O      7.084187852908    1.175724046869    3.210260918005
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     54 
    Coordinates:
               0 C     -0.927832152107   -0.102918186194    1.747138897635
               1 C     -0.714763059739    0.468009024492    0.492833358635
               2 C      0.578980322538    0.585831233777   -0.013985295137
               3 C      1.679397622720    0.133122708487    0.727488840960
               4 C      1.454837634964   -0.443473597739    1.984723405731
               5 C      0.160578566572   -0.557569140149    2.491940510798
               6 C      3.063698616388    0.225924912800    0.195162279648
               7 C      3.621087551301    1.472408078366   -0.082916264777
               8 C      2.892555197010    2.711794148230   -0.021572372169
               9 C      3.706509668565    3.670530903261   -0.527989045013
              10 C      4.956400429306    3.028831584423   -0.833181511871
              11 C      6.105396794413    3.734639737725   -1.203100713827
              12 C      7.369722372941    3.149075138985   -1.148245706991
              13 N      7.614032326951    1.831010207605   -0.851194222505
              14 C      8.975750411448    1.723598311510   -0.718142245714
              15 C      9.698019023056    0.537837411805   -0.535637531898
              16 C      9.093749096202   -0.712807634583   -0.672585839933
              17 C      9.814434513599   -1.954816140800   -0.749425704925
              18 C      8.903443475300   -2.914190567643   -1.067467716915
              19 C      7.617239197628   -2.270098752609   -1.113567455145
              20 N      7.749550379359   -0.924574581663   -0.871822675781
              21 C      6.414696308914   -2.975596689995   -1.233078558885
              22 C      5.195784517642   -2.386622923342   -0.895962696048
              23 C      3.961518450816   -3.110166620811   -0.740156171871
              24 C      3.059918404088   -2.233804060833   -0.212047924439
              25 C      3.726215919081   -0.960900768503   -0.123293375549
              26 N      5.023789140832   -1.068500980686   -0.543658430758
              27 C      6.469384690067   -4.411711627235   -1.608894277460
              28 C      6.919077997450   -4.779015185060   -2.884542973901
              29 C      6.981896123717   -6.121100790086   -3.254587392595
              30 C      6.604443168772   -7.115531495960   -2.352053652847
              31 C      6.166535104962   -6.760656400843   -1.076776255464
              32 C      6.099473659408   -5.419194470778   -0.706593532290
              33 C     11.165566674682    0.633491241177   -0.311548127522
              34 C     11.652034337396    1.158132363262    0.896369823521
              35 C     13.021943431795    1.284364703268    1.112295647601
              36 C     13.923051575648    0.893905214072    0.122200746508
              37 C     13.448478232692    0.374746194799   -1.085608169513
              38 C     12.079469943185    0.241724081186   -1.300441935842
              39 C      9.599763283886    2.998426697245   -0.959965192281
              40 C      8.605407902623    3.875125064241   -1.265156530426
              41 C      5.968128591329    5.174780377297   -1.546827041262
              42 C      5.281784639883    5.552946930744   -2.708048772711
              43 C      5.125874514795    6.901032060695   -3.030354497132
              44 C      5.644573405878    7.887797164476   -2.192762199474
              45 C      6.320783227591    7.520480556499   -1.030093112329
              46 C      6.481785803284    6.173187601058   -0.708811058800
              47 N      4.888010457404    1.687756334768   -0.566128303552
              48 H     -1.943020277628   -0.194926466522    2.143438718063
              49 H     -1.563305971014    0.819700312110   -0.099829558648
              50 H      0.740412330150    1.020850612864   -1.002009964378
              51 H      2.306729268076   -0.798460039152    2.569625412909
              52 H      0.002854967298   -1.004273020113    3.475595977296
              53 H      3.499168430831    4.732355944066   -0.650527234085
              54 H     10.883777468836   -2.073481162899   -0.598016856960
              55 H      9.075132782937   -3.977253455705   -1.217726175682
              56 Ni     6.320754794912    0.381910431328   -0.710360325212
              57 H      3.807969595768   -4.158995611595   -0.986077179225
              58 H      2.018869409553   -2.417978370762    0.049901899871
              59 H      7.212111549602   -4.000875409311   -3.593579115862
              60 H      7.326700517499   -6.390622736399   -4.254973346440
              61 H      6.655036191152   -8.167835708001   -2.641281910999
              62 H      5.880345030789   -7.534328789156   -0.360463617076
              63 H      5.772820786764   -5.147784859880    0.298954417813
              64 H     10.944807547188    1.467701855544    1.670012319477
              65 H     13.386425529728    1.692532956972    2.060515658817
              66 H     14.995765537924    0.997617451030    0.289401388736
              67 H     14.148236039990    0.077376326686   -1.869786642300
              68 H     11.708135298820   -0.149041850035   -2.253090967042
              69 H     10.668967708924    3.183821329272   -0.938980748881
              70 H      8.699324405558    4.926048600561   -1.535218686457
              71 H      4.871937231010    4.780507966032   -3.364001511774
              72 H      4.593602569625    7.181132784536   -3.941758895305
              73 H      5.518489912991    8.944568633587   -2.443877813972
              74 H      6.719749150847    8.287673265102   -0.363299182561
              75 H      6.998460836488    5.886617187245    0.209170110023
              76 H      1.880699365616    2.827711447000    0.343834358725
              77 C      6.621391354147    0.714076208324    2.267950005018
              78 O      7.097554139385    1.247706796528    3.141664440631
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     55 
    Coordinates:
               0 C     -0.940932683730    0.089385476854    1.680221629997
               1 C     -0.683282313007    0.608278635899    0.411278434963
               2 C      0.620403300566    0.642996723552   -0.080435803930
               3 C      1.686639709899    0.158458866586    0.690764257311
               4 C      1.417245151283   -0.366050825659    1.962330942114
               5 C      0.113151545964   -0.397096893519    2.454439374827
               6 C      3.079431593330    0.159890518648    0.173341259622
               7 C      3.713055800977    1.309277107652   -0.133956066334
               8 C      2.935881881177    2.525373927961   -0.074558808371
               9 C      3.691623739491    3.525264212321   -0.557895141449
              10 C      4.964418820120    2.952776434593   -0.846956983449
              11 C      6.105286657485    3.711194068711   -1.188445269092
              12 C      7.409816407159    3.168262713293   -1.125510407936
              13 N      7.710900410823    1.854972954434   -0.843377004987
              14 C      9.071237877177    1.774213237730   -0.708386835695
              15 C      9.806746477777    0.557491203772   -0.553445658336
              16 C      9.206611568974   -0.726150876379   -0.712172289647
              17 C      9.885642423246   -1.992857228097   -0.805855763006
              18 C      8.931659711201   -2.935115694558   -1.112747238012
              19 C      7.651790631728   -2.263178333666   -1.142934857856
              20 N      7.869305961634   -0.917291343087   -0.911712450685
              21 C      6.371752287922   -2.966432229254   -1.220019048627
              22 C      5.081542439747   -2.413608343847   -0.844449510514
              23 C      3.856181654099   -3.139401596955   -0.676995043537
              24 C      2.971276337324   -2.244316638643   -0.164311776732
              25 C      3.667697291755   -0.982739942642   -0.096263715782
              26 N      4.930675146798   -1.092934783809   -0.493471141957
              27 C      6.428081341893   -4.404136023106   -1.588917787622
              28 C      6.845273578054   -4.776705351231   -2.874461513846
              29 C      6.910738721667   -6.120451470220   -3.235972062840
              30 C      6.568162735758   -7.110971201904   -2.315491716877
              31 C      6.160954592597   -6.750676366233   -1.031204833702
              32 C      6.091438168004   -5.407590581052   -0.669472166853
              33 C     11.274418789005    0.657280960138   -0.332768927871
              34 C     11.763163715448    1.154324243719    0.886143042712
              35 C     13.133147734028    1.287448216153    1.096235929600
              36 C     14.031269700438    0.932066442892    0.089671671311
              37 C     13.553869968977    0.440032999741   -1.128761564513
              38 C     12.185025214630    0.300196909182   -1.337922792423
              39 C      9.656168226278    3.073927699447   -0.919266322449
              40 C      8.629942454445    3.930461452750   -1.216540571910
              41 C      5.919352414068    5.149856725921   -1.516288761652
              42 C      5.230301735141    5.515640631855   -2.679957617231
              43 C      5.028667650900    6.860462560538   -2.989240221486
              44 C      5.505004933902    7.856252703905   -2.136740295545
              45 C      6.184450994701    7.501218506015   -0.972295633476
              46 C      6.390731870394    6.157272543321   -0.663614668067
              47 N      5.012808403607    1.604633425972   -0.614297131223
              48 H     -1.963899933113    0.061791933160    2.064325116477
              49 H     -1.504906096620    0.983283381044   -0.204673553299
              50 H      0.815837799692    1.035854320071   -1.080073998371
              51 H      2.242245320159   -0.746449039259    2.570046012008
              52 H     -0.079389687892   -0.804093785492    3.449356721738
              53 H      3.431714882223    4.576275868011   -0.667434405568
              54 H     10.952896984305   -2.145854811061   -0.660698745700
              55 H      9.074482104357   -4.002810279186   -1.254221594100
              56 Ni     6.472751590897    0.349961065693   -0.743237432297
              57 H      3.695024734763   -4.188128235928   -0.917569074762
              58 H      1.926703323674   -2.404305076083    0.097251457225
              59 H      7.111569897394   -4.001780201110   -3.597452642100
              60 H      7.230795423522   -6.394409123078   -4.243824171926
              61 H      6.621398870455   -8.164452913352   -2.597892153659
              62 H      5.901625439885   -7.521025122506   -0.301335243093
              63 H      5.788957662590   -5.131724687506    0.342814937144
              64 H     11.057870306728    1.437462379827    1.672234970096
              65 H     13.500091415209    1.674180758752    2.052932627592
              66 H     15.103785991156    1.042005184885    0.252159087560
              67 H     14.251156671380    0.170252996649   -1.925332825503
              68 H     11.810539820571   -0.069205162972   -2.298234509318
              69 H     10.719126246697    3.291927190285   -0.890854238064
              70 H      8.695878422112    4.988256536422   -1.469102763123
              71 H      4.853525081935    4.735930225713   -3.347527111243
              72 H      4.493898800087    7.130846001278   -3.902217510713
              73 H      5.343258924850    8.910259231653   -2.377647386969
              74 H      6.550257778205    8.275202899875   -0.294078573518
              75 H      6.909662744798    5.879838907560    0.255936622962
              76 H      1.917461465769    2.591511402262    0.286935048533
              77 C      6.712211156037    0.656512211252    2.210613739029
              78 O      6.826815083317    0.892991563449    3.308624456026
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     56 
    Coordinates:
               0 C     -0.955702675413    0.011721774790    1.722150259260
               1 C     -0.721186326432    0.544254665393    0.453664969959
               2 C      0.577063674148    0.615021885035   -0.047573163232
               3 C      1.661564694672    0.154720182260    0.713615164838
               4 C      1.415114219129   -0.384514076434    1.983779105072
               5 C      0.116428565563   -0.452426799142    2.485581414714
               6 C      3.052611415282    0.190394043954    0.187203341097
               7 C      3.676020274783    1.384083566071   -0.124256128763
               8 C      2.926628018193    2.617284611584   -0.061594454360
               9 C      3.709630402559    3.600786797332   -0.555047689428
              10 C      4.967314266868    2.991648652187   -0.849213995109
              11 C      6.112520958346    3.723923818201   -1.197692703329
              12 C      7.395565736465    3.158145416259   -1.138297674903
              13 N      7.671746436531    1.844174189518   -0.853099299553
              14 C      9.031311857514    1.750152714361   -0.721719268038
              15 C      9.756288696370    0.549337988887   -0.561815379051
              16 C      9.156116657321   -0.717376632975   -0.711645033390
              17 C      9.846524801477   -1.975381488170   -0.800263417082
              18 C      8.908412749808   -2.921246468566   -1.104493180509
              19 C      7.629296788187   -2.256439572693   -1.139998403536
              20 N      7.820072864153   -0.913395757931   -0.908938976025
              21 C      6.390569228646   -2.960370380515   -1.222911239164
              22 C      5.132010034243   -2.406806950484   -0.861212333588
              23 C      3.911294920823   -3.144868767849   -0.696997429619
              24 C      3.006654304961   -2.266344616772   -0.177930087454
              25 C      3.676172858332   -0.992082887623   -0.102194719626
              26 N      4.955025536191   -1.090879894969   -0.508000143795
              27 C      6.457043104600   -4.397746638968   -1.591439228803
              28 C      6.888262127680   -4.767963881412   -2.874050035160
              29 C      6.964549848062   -6.110932964770   -3.237943640752
              30 C      6.618314684078   -7.103261609502   -2.322685634801
              31 C      6.197023891863   -6.745652154899   -1.041215727204
              32 C      6.117277251834   -5.403054885527   -0.676793984241
              33 C     11.221037051291    0.646266902935   -0.337656553886
              34 C     11.706656508985    1.159292531219    0.875356186385
              35 C     13.075641717740    1.288569015344    1.092888206562
              36 C     13.976742813191    0.911913625057    0.099348412652
              37 C     13.502422358308    0.403795339710   -1.113153490854
              38 C     12.133820483904    0.269365067179   -1.330150769881
              39 C      9.635849812071    3.037446311664   -0.939179125170
              40 C      8.623863722889    3.902712143037   -1.237709073384
              41 C      5.951973813511    5.165117764942   -1.529847222531
              42 C      5.262754024240    5.541191554742   -2.690796252075
              43 C      5.083671833191    6.889104288873   -3.004356676205
              44 C      5.583301184347    7.878372681775   -2.158818767249
              45 C      6.263456047193    7.513466442888   -0.997047474254
              46 C      6.447102388778    6.166132888602   -0.684162723391
              47 N      4.966597981162    1.642330296156   -0.607394634443
              48 H     -1.974274054665   -0.044704205789    2.113762546388
              49 H     -1.556923400124    0.901501983890   -0.154675408691
              50 H      0.753916577443    1.017829509828   -1.047502023125
              51 H      2.254417184747   -0.748587310030    2.583163168790
              52 H     -0.057936175067   -0.871086998846    3.479791316579
              53 H      3.478177796184    4.658550674698   -0.666911702312
              54 H     10.913168732651   -2.118523872443   -0.654653858767
              55 H      9.059407265806   -3.989324639791   -1.245068282986
              56 Ni     6.415294444746    0.364008268857   -0.739063469714
              57 H      3.765947112007   -4.195210683752   -0.940071586238
              58 H      1.966241456070   -2.447585346191    0.082704367151
              59 H      7.157732801570   -3.991152425401   -3.592903408420
              60 H      7.296138521283   -6.382498116536   -4.243704796030
              61 H      6.679752827705   -8.156271367160   -2.606855383373
              62 H      5.934680380054   -7.517754376851   -0.315218468307
              63 H      5.803596200030   -5.129491018568    0.333742198480
              64 H     10.999026407340    1.458502850647    1.651804016377
              65 H     13.439750050727    1.688173391326    2.044884076557
              66 H     15.049462601281    1.017755472830    0.267838305775
              67 H     14.202609621129    0.116342004015   -1.899754048286
              68 H     11.762733477400   -0.114097652315   -2.285977716280
              69 H     10.703250287662    3.240624207315   -0.912586758538
              70 H      8.703056225430    4.957372479905   -1.494435604168
              71 H      4.867929699398    4.766458367592   -3.352577607535
              72 H      4.548212464723    7.167141034054   -3.915278962565
              73 H      5.439318381402    8.934827018307   -2.402828480128
              74 H      6.647647500799    8.282689019846   -0.324154216829
              75 H      6.966802329285    5.881767280502    0.233686273005
              76 H      1.912606577409    2.710048508769    0.306474136396
              77 C      6.667909103767    0.661735736311    2.211744151586
              78 O      6.789994994169    0.902291474221    3.307469898503
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     57 
    Coordinates:
               0 C     -0.934517814200   -0.050535626810    1.749137495259
               1 C     -0.723816025037    0.494877600842    0.482063735356
               2 C      0.567422547795    0.593514992242   -0.034085603488
               3 C      1.667523041621    0.148173165907    0.711767383783
               4 C      1.445153127800   -0.405741285751    1.979743515194
               5 C      0.153785460753   -0.500685579483    2.496247104896
               6 C      3.050867721460    0.215590176833    0.179360219501
               7 C      3.645292531327    1.439942749744   -0.113902133899
               8 C      2.911046382635    2.676594647663   -0.036135342078
               9 C      3.715356029433    3.649523011683   -0.536385594301
              10 C      4.965981778402    3.016453818632   -0.845453917381
              11 C      6.112535667631    3.729749714751   -1.208323052650
              12 C      7.376841268041    3.144369191171   -1.155090904791
              13 N      7.632778732932    1.827842868961   -0.863262541278
              14 C      8.993083808316    1.725500209931   -0.736564608415
              15 C      9.714311800107    0.542632552352   -0.567730954931
              16 C      9.112631467756   -0.708725055353   -0.706841075338
              17 C      9.818540390153   -1.959244050615   -0.786558834134
              18 C      8.894107641398   -2.910183459799   -1.096191800002
              19 C      7.612075961547   -2.252749319470   -1.135184391516
              20 N      7.772440591981   -0.910362392440   -0.901504261747
              21 C      6.409061295206   -2.954465843973   -1.225552384517
              22 C      5.183826909738   -2.388221488009   -0.876881397232
              23 C      3.959338914513   -3.128205097434   -0.715019712448
              24 C      3.044875053792   -2.258391761658   -0.197653790082
              25 C      3.698884366440   -0.978943527966   -0.115134918037
              26 N      4.991210720301   -1.074103187818   -0.523866549057
              27 C      6.473035978658   -4.394114272587   -1.594932298582
              28 C      6.909124081664   -4.763526984785   -2.875592747645
              29 C      6.983369201282   -6.106058872356   -3.240171814098
              30 C      6.628664443078   -7.099743831291   -2.328026917465
              31 C      6.202296947660   -6.742859577649   -1.048646294678
              32 C      6.125413294970   -5.400559821667   -0.683614484070
              33 C     11.178511407895    0.640614897340   -0.338935148415
              34 C     11.654591066929    1.174062639343    0.867087153984
              35 C     13.022395163179    1.302033331464    1.095849117393
              36 C     13.933787827393    0.902974908003    0.119771250318
              37 C     13.469320245158    0.375846744310   -1.086368391634
              38 C     12.101260063135    0.243648181433   -1.315077863800
              39 C      9.611987149091    3.004301388989   -0.965443142948
              40 C      8.612069862409    3.875755616359   -1.265777991955
              41 C      5.971479438935    5.172356463938   -1.541945537980
              42 C      5.275978936985    5.553978871886   -2.697725752160
              43 C      5.112398815505    6.902155847666   -3.011793994532
              44 C      5.635623041550    7.886439657543   -2.172074854920
              45 C      6.323369751416    7.515914806169   -1.016171519570
              46 C      6.490785289271    6.168156457198   -0.702789692992
              47 N      4.920916675849    1.668817593957   -0.591849518263
              48 H     -1.947680550825   -0.127495815195    2.152856384205
              49 H     -1.572291394719    0.841048024142   -0.113255446324
              50 H      0.725918213551    1.007612347210   -1.032250548617
              51 H      2.297120986127   -0.756967454580    2.566805111201
              52 H     -0.001980536416   -0.928812875086    3.489305373558
              53 H      3.505650125913    4.711156749044   -0.646614337434
              54 H     10.887466095550   -2.089520065650   -0.637031065487
              55 H      9.052267202041   -3.977736131247   -1.238273995523
              56 Ni     6.363180568531    0.376145129935   -0.728291314819
              57 H      3.821390794806   -4.179678549033   -0.957694771382
              58 H      2.005123597629   -2.448299517666    0.060567647065
              59 H      7.184858579833   -3.985996739660   -3.591946630388
              60 H      7.319104571075   -6.376879153166   -4.244146890634
              61 H      6.687871044195   -8.152385992323   -2.612936021769
              62 H      5.933032588535   -7.515762502653   -0.324861381915
              63 H      5.807359137480   -5.127278375921    0.325208853087
              64 H     10.940158341427    1.489407320843    1.630475243923
              65 H     13.378341303903    1.717073875290    2.042611557446
              66 H     15.006362911314    1.006934342276    0.297615261877
              67 H     14.177371080464    0.070916061186   -1.859627246700
              68 H     11.739334296123   -0.155618853499   -2.266309408913
              69 H     10.682621792159    3.193155314395   -0.941580504056
              70 H      8.698243663500    4.927817342031   -1.527968111757
              71 H      4.863319001395    4.782477555062   -3.353544506418
              72 H      4.571373697628    7.185118335998   -3.917941985191
              73 H      5.504250627794    8.943368757566   -2.416295077425
              74 H      6.726638988050    8.281951992373   -0.348591922283
              75 H      7.016589022105    5.879798299617    0.210206638285
              76 H      1.898226381854    2.780740778309    0.341645015244
              77 C      6.631840175891    0.667925383841    2.219835597451
              78 O      6.762000639236    0.916695347165    3.312397241035
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     58 
    Coordinates:
               0 C     -0.922310427818   -0.091364059900    1.755995984858
               1 C     -0.719035684086    0.476094103492    0.497855467469
               2 C      0.569262305612    0.595130593241   -0.018219038150
               3 C      1.674918529813    0.145667200006    0.716885120089
               4 C      1.459663561106   -0.428720506180    1.977940001955
               5 C      0.170618600684   -0.542493502911    2.494850848476
               6 C      3.056665917514    0.233831997505    0.178262006612
               7 C      3.626445763131    1.474282554806   -0.099361014319
               8 C      2.901003070698    2.714346673257   -0.019318103592
               9 C      3.718460511864    3.677897528054   -0.517216386320
              10 C      4.963307409462    3.032420783517   -0.842523398145
              11 C      6.109943937274    3.734297766991   -1.215731425664
              12 C      7.367908533676    3.141479257247   -1.167033683246
              13 N      7.616714555794    1.823393205605   -0.868712572293
              14 C      8.979981650434    1.720578004452   -0.742849685865
              15 C      9.703962620361    0.542643697540   -0.556192513372
              16 C      9.099452793247   -0.706022597236   -0.689905854458
              17 C      9.816965568420   -1.950867830327   -0.762818697643
              18 C      8.903635322136   -2.909173938816   -1.076417176560
              19 C      7.617817951828   -2.261067422732   -1.122018422093
              20 N      7.754845237302   -0.915945676893   -0.888062295425
              21 C      6.418766901527   -2.964480471493   -1.233818519882
              22 C      5.202869540836   -2.380985057834   -0.889878850005
              23 C      3.969122432380   -3.109966227194   -0.735217540381
              24 C      3.059020981991   -2.236112337915   -0.231200061771
              25 C      3.717996762265   -0.959599231568   -0.133159879925
              26 N      5.019236297626   -1.064459182047   -0.547778343019
              27 C      6.475528301111   -4.404117852353   -1.602946231327
              28 C      6.914151939573   -4.776182641963   -2.882588919937
              29 C      6.983751963038   -6.118497798765   -3.245847022342
              30 C      6.621071020114   -7.109573224459   -2.333287188876
              31 C      6.193879924429   -6.749565132032   -1.053915706793
              32 C      6.122431775560   -5.407466834617   -0.690488089814
              33 C     11.170187628753    0.641865607787   -0.329927250956
              34 C     11.647626514469    1.194771253429    0.865932888152
              35 C     13.016685314953    1.315617317610    1.094484523185
              36 C     13.928247602666    0.892173865333    0.127434491317
              37 C     13.462530412304    0.348860845370   -1.069790217491
              38 C     12.093649182281    0.222413825783   -1.297680487122
              39 C      9.602757340414    2.995806991772   -0.984088911908
              40 C      8.604025414519    3.868574768735   -1.291275613142
              41 C      5.974338696590    5.176336811983   -1.548682484188
              42 C      5.267267730228    5.560657582140   -2.696877846194
              43 C      5.106973900606    6.909203136036   -3.010910603657
              44 C      5.644394519469    7.891044128109   -2.177988489912
              45 C      6.342536480411    7.517746301054   -1.028580421163
              46 C      6.506621314688    6.169550469246   -0.715325949927
              47 N      4.892522316269    1.687688873568   -0.585304443040
              48 H     -1.933010818898   -0.184321226033    2.159148932656
              49 H     -1.570792779039    0.823456549626   -0.090555803450
              50 H      0.722629382206    1.025311692535   -1.010245138947
              51 H      2.315064534865   -0.780846673043    2.558075532832
              52 H      0.020235669494   -0.986901260825    3.481216687359
              53 H      3.521034826419    4.742017502888   -0.621742782936
              54 H     10.886808821199   -2.070230688397   -0.609327190760
              55 H      9.070526426756   -3.974335209619   -1.218316269060
              56 Ni     6.331795045559    0.382335085107   -0.719779412388
              57 H      3.823723599584   -4.161122826138   -0.976103225936
              58 H      2.017393499034   -2.421041936989    0.017348144602
              59 H      7.195504918734   -4.000819825003   -3.599569550748
              60 H      7.320910257285   -6.391400810035   -4.249453626303
              61 H      6.675563762986   -8.162313816061   -2.617621777941
              62 H      5.919117809097   -7.520083730392   -0.329448445206
              63 H      5.803937087221   -5.131882973760    0.317969895866
              64 H     10.933331155230    1.526979709037    1.622981760285
              65 H     13.373476124335    1.743497538849    2.033664998233
              66 H     15.001639769959    0.989864044682    0.305269866313
              67 H     14.170644686981    0.025102263368   -1.836137924802
              68 H     11.731488073672   -0.189908260024   -2.241822056436
              69 H     10.674703163521    3.179827417699   -0.964061195365
              70 H      8.690997743271    4.918932063553   -1.561736409159
              71 H      4.844442322704    4.791019341529   -3.347512128966
              72 H      4.557788592224    7.194367234537   -3.911681118977
              73 H      5.516016719996    8.948667963963   -2.422439885867
              74 H      6.757116754580    8.282212506684   -0.366654273562
              75 H      7.041346631433    5.878997247080    0.192092835011
              76 H      1.889685169317    2.826241981963    0.361859325281
              77 C      6.608652109123    0.677463786764    2.236059054291
              78 O      6.751890003630    0.962513690025    3.318953191881
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     59 
    Coordinates:
               0 C     -0.917652783176   -0.132545294224    1.743577558469
               1 C     -0.713956469552    0.482816896094    0.508154300377
               2 C      0.574866711040    0.613043279852   -0.007707800175
               3 C      1.679655184782    0.132369872236    0.708280030811
               4 C      1.464317725523   -0.492982466528    1.944809544834
               5 C      0.175109696946   -0.621083317919    2.460087446041
               6 C      3.060847714307    0.237807054609    0.170428658366
               7 C      3.629031191800    1.487265842417   -0.072131734576
               8 C      2.915426278920    2.731313961359    0.035926474425
               9 C      3.734065404145    3.695196314047   -0.474220594267
              10 C      4.968800233585    3.045623501876   -0.823274845276
              11 C      6.112555488330    3.742059121940   -1.218003727773
              12 C      7.373170086721    3.143785561850   -1.184908868643
              13 N      7.620549063158    1.829670254598   -0.873505141490
              14 C      8.981698713568    1.725082543995   -0.759631856381
              15 C      9.700034458726    0.545124349251   -0.552683395252
              16 C      9.091989801507   -0.705699177737   -0.664553269354
              17 C      9.811634729973   -1.949286037095   -0.711277827163
              18 C      8.903544186514   -2.911132866591   -1.030492567753
              19 C      7.621478540060   -2.263020438617   -1.096369988071
              20 N      7.750929731605   -0.917823500595   -0.872234007711
              21 C      6.423662899371   -2.961287624460   -1.231784280853
              22 C      5.205379220912   -2.365379590286   -0.917321471040
              23 C      3.964563474191   -3.085109973022   -0.793576174899
              24 C      3.054895145889   -2.212884150782   -0.279406496214
              25 C      3.721723128187   -0.945103264937   -0.166728450214
              26 N      5.029905283255   -1.051329764742   -0.563605565672
              27 C      6.478107063044   -4.400789023281   -1.598369787366
              28 C      6.955668294718   -4.779265057286   -2.858507273363
              29 C      7.016667749927   -6.125956082417   -3.218183304625
              30 C      6.608139621459   -7.113531081610   -2.320254589326
              31 C      6.143326079888   -6.746922021282   -1.059254761609
              32 C      6.080605270600   -5.400457574968   -0.698772726145
              33 C     11.166397782228    0.644065481695   -0.328197185024
              34 C     11.648526922591    1.231494462948    0.849165824874
              35 C     13.019893381158    1.348273120890    1.071075493552
              36 C     13.927197497312    0.888954406706    0.115186676084
              37 C     13.456071888396    0.311597966210   -1.063401191264
              38 C     12.085129919586    0.189666920660   -1.284646593143
              39 C      9.607841815614    2.992039136663   -1.024994447632
              40 C      8.611474771933    3.862846226620   -1.330813133345
              41 C      5.973414717311    5.182593078491   -1.552018732276
              42 C      5.228175137865    5.566741614081   -2.676082083571
              43 C      5.062817043191    6.913929570958   -2.989690385128
              44 C      5.633118630456    7.896035813479   -2.179971577134
              45 C      6.369387517452    7.524051420962   -1.054414199312
              46 C      6.539236465178    6.177167034020   -0.742007483361
              47 N      4.889182812301    1.700000235516   -0.568643796321
              48 H     -1.928956963504   -0.235127865939    2.146458607470
              49 H     -1.565840282755    0.858557065852   -0.063796342846
              50 H      0.728847996838    1.081210279635   -0.982714981876
              51 H      2.320144016293   -0.874973828920    2.507331055187
              52 H      0.024233543126   -1.105144309782    3.428217201100
              53 H      3.541261836025    4.762090044815   -0.567256490787
              54 H     10.879987277479   -2.066391448740   -0.542191756614
              55 H      9.074141985690   -3.977137073208   -1.163049823525
              56 Ni     6.326691180504    0.391923619511   -0.709879333094
              57 H      3.813337397237   -4.130399680633   -1.047439204930
              58 H      2.008156962194   -2.395363273931   -0.038069057441
              59 H      7.273515978361   -4.006426627045   -3.563936490896
              60 H      7.383981797538   -6.404700766628   -4.207110143952
              61 H      6.655168513964   -8.169749011488   -2.602440902568
              62 H      5.831368859677   -7.515163754589   -0.346410419747
              63 H      5.728903190296   -5.118404886540    0.294695830990
              64 H     10.937624735917    1.591939636306    1.597478702633
              65 H     13.380813294780    1.801517482324    1.996966588885
              66 H     15.002269918945    0.983275099322    0.287375927440
              67 H     14.160856025689   -0.042017055880   -1.820525308568
              68 H     11.719284445914   -0.251703161338   -2.213844562292
              69 H     10.679995156230    3.173457084708   -1.017520660245
              70 H      8.702135656210    4.907111120113   -1.616318607835
              71 H      4.780137393311    4.798178984145   -3.309883093986
              72 H      4.483739724218    7.197560900358   -3.872285060158
              73 H      5.499872899107    8.952361320065   -2.423512198396
              74 H      6.809541414052    8.287985951398   -0.409278493177
              75 H      7.101340951822    5.889520489004    0.150026422086
              76 H      1.910752159281    2.847982282046    0.435897318389
              77 C      6.618900810858    0.686579357350    2.273448524637
              78 O      6.771267902208    0.983737292056    3.351650059006
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     60 
    Coordinates:
               0 C     -0.925754891350   -0.129696226739    1.731050071622
               1 C     -0.714311835500    0.488183063886    0.498375508520
               2 C      0.577526755009    0.618092792872   -0.007594193028
               3 C      1.677259647094    0.132286859967    0.714248260995
               4 C      1.453778677356   -0.493485248716    1.948818900779
               5 C      0.161833447865   -0.620471162752    2.454764136266
               6 C      3.060764814995    0.235349004534    0.182383566339
               7 C      3.626834019815    1.489259188875   -0.056673970332
               8 C      2.914723937040    2.733749135329    0.059022282239
               9 C      3.732408832594    3.696678617099   -0.450708156535
              10 C      4.966957533630    3.049127195193   -0.808108945662
              11 C      6.111999048801    3.745125170964   -1.208015136482
              12 C      7.373149302642    3.147998690333   -1.178268173999
              13 N      7.618254973383    1.832812892293   -0.864938750274
              14 C      8.978914845568    1.725923223790   -0.748540549676
              15 C      9.693881161432    0.544161703398   -0.544540893217
              16 C      9.086195955854   -0.706083603115   -0.657963203767
              17 C      9.809950950937   -1.947484782371   -0.707723330904
              18 C      8.904433974116   -2.912739792441   -1.025863099692
              19 C      7.619990467451   -2.269607982029   -1.098009953918
              20 N      7.744347133086   -0.923572265121   -0.870242440611
              21 C      6.418320682002   -2.970407898469   -1.237287772528
              22 C      5.193898802311   -2.375537507538   -0.929191235997
              23 C      3.951497546345   -3.091747920528   -0.808716915038
              24 C      3.045482876105   -2.215956796054   -0.294460340727
              25 C      3.716725247593   -0.949568609033   -0.168990930840
              26 N      5.022434913032   -1.061214430789   -0.572368208832
              27 C      6.477516685351   -4.408570566495   -1.601385071496
              28 C      6.958653331487   -4.788857217823   -2.862243540184
              29 C      7.032713722360   -6.134870611784   -3.215670542661
              30 C      6.634801261707   -7.119295096035   -2.310842617849
              31 C      6.164882921316   -6.751222262501   -1.049428380902
              32 C      6.086854859037   -5.405955416366   -0.695938856247
              33 C     11.161060423815    0.641920053650   -0.326185341917
              34 C     11.651202513321    1.220884020783    0.853217310799
              35 C     13.023264242571    1.339361402564    1.065102973211
              36 C     13.922691205834    0.889493534537    0.097864146465
              37 C     13.443762039626    0.320038147789   -1.082888940807
              38 C     12.072329553330    0.195888341063   -1.293807040804
              39 C      9.607218064637    2.992743739652   -1.011841691026
              40 C      8.610959441022    3.865734236781   -1.328651344097
              41 C      5.974735365455    5.184807515048   -1.546843452868
              42 C      5.222930930887    5.567918646925   -2.666456597366
              43 C      5.063629208905    6.915076304789   -2.985300046948
              44 C      5.647835964714    7.898757064026   -2.186557563086
              45 C      6.390929657959    7.527891252123   -1.065412322430
              46 C      6.553924308237    6.181253501016   -0.747452951291
              47 N      4.886625836854    1.705248886745   -0.560184158323
              48 H     -1.939291703240   -0.231928410423    2.126468147906
              49 H     -1.562133465583    0.866078575662   -0.079065823069
              50 H      0.737880189740    1.086818635364   -0.981166814910
              51 H      2.305106140056   -0.877646966675    2.516735965851
              52 H      0.004916974228   -1.105879245358    3.421170199082
              53 H      3.537539982643    4.762532731827   -0.536584532620
              54 H     10.879159110578   -2.062177715461   -0.536983891256
              55 H      9.080522992478   -3.977239656118   -1.157692070787
              56 Ni     6.314896520313    0.394114107586   -0.712822123905
              57 H      3.794892434284   -4.136083808561   -1.066968494669
              58 H      1.999069968334   -2.396571574728   -0.058462096196
              59 H      7.269153013508   -4.018543857994   -3.572450996546
              60 H      7.403269933825   -6.415258523013   -4.204999314425
              61 H      6.694416908215   -8.174378254770   -2.587239715198
              62 H      5.862383145153   -7.517095648269   -0.331087732316
              63 H      5.734567516146   -5.122126532198    0.298845777844
              64 H     10.946280198535    1.574513749214    1.610198379569
              65 H     13.390343587500    1.787148518432    1.992536944364
              66 H     14.998065026635    0.985374946184    0.262065815512
              67 H     14.142061127924   -0.024942077999   -1.849323652803
              68 H     11.699587009961   -0.237500850171   -2.225337861385
              69 H     10.679905327720    3.174392558753   -1.000662856915
              70 H      8.705280802629    4.909788056568   -1.619438026280
              71 H      4.764174053872    4.798574250644   -3.293138096717
              72 H      4.479327389566    7.197520711555   -3.864290373288
              73 H      5.520210596081    8.954874816826   -2.435081206540
              74 H      6.842489532297    8.292663367237   -0.428310645941
              75 H      7.121693402128    5.894756843085    0.140712135728
              76 H      1.911534580103    2.851915310847    0.464453241362
              77 C      6.598570775489    0.693348934518    2.265431888067
              78 O      6.766187571248    1.024850218111    3.330071335605
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     61 
    Coordinates:
               0 C     -0.933460996524   -0.122779074766    1.717404144942
               1 C     -0.717217981914    0.501256390037    0.489267811573
               2 C      0.576196368861    0.628857052293   -0.014405408561
               3 C      1.672784537588    0.133353320985    0.704741627283
               4 C      1.444640044465   -0.497400706101    1.935419129221
               5 C      0.150864462052   -0.621637518351    2.439266191560
               6 C      3.057763996523    0.235501352732    0.173579448515
               7 C      3.628414278571    1.486286052103   -0.059663298835
               8 C      2.919745920133    2.732011623073    0.060230425324
               9 C      3.738882231584    3.695876365344   -0.434940360773
              10 C      4.968424866893    3.047229723822   -0.803437174579
              11 C      6.109899194081    3.744811943985   -1.206595901102
              12 C      7.369880166872    3.146519086728   -1.192247612702
              13 N      7.618541929524    1.832042774438   -0.879500375399
              14 C      8.980849514365    1.726901582346   -0.766547469616
              15 C      9.698346747118    0.545658296225   -0.556280519713
              16 C      9.090222422671   -0.706257127536   -0.658592770757
              17 C      9.810296868654   -1.950115284070   -0.700826589226
              18 C      8.904210353092   -2.915640680968   -1.008876164491
              19 C      7.622012749696   -2.270072104660   -1.093287503646
              20 N      7.750320352225   -0.922822221199   -0.872172710540
              21 C      6.420487808455   -2.969321222115   -1.233961988062
              22 C      5.195642026657   -2.369565131525   -0.938076437632
              23 C      3.953050139448   -3.083818228885   -0.825546116284
              24 C      3.044004853577   -2.207422384798   -0.320278930920
              25 C      3.716360384922   -0.943515420500   -0.183500370285
              26 N      5.025701960011   -1.053771190928   -0.578476724740
              27 C      6.479390461075   -4.409412889036   -1.591685123530
              28 C      6.969382411707   -4.796583912158   -2.847383867692
              29 C      7.047172394482   -6.144127383307   -3.193043573471
              30 C      6.643918240278   -7.122935198290   -2.285881593412
              31 C      6.164250725493   -6.748335393377   -1.029954675488
              32 C      6.082195570477   -5.401475381381   -0.684211783363
              33 C     11.165469644365    0.644407496101   -0.337986026279
              34 C     11.657150577396    1.240599563796    0.830918801567
              35 C     13.030995601953    1.353821855518    1.043325606931
              36 C     13.930561674514    0.880435893549    0.087256761190
              37 C     13.449936068983    0.293812545563   -1.082994659770
              38 C     12.076502002138    0.176043172127   -1.294938580061
              39 C      9.606476402397    2.992501455788   -1.037465078601
              40 C      8.606864722421    3.864319283423   -1.347994219366
              41 C      5.969527925262    5.186433868783   -1.536301968515
              42 C      5.209060500406    5.575922282768   -2.647668651962
              43 C      5.044318324654    6.924949182980   -2.956844899498
              44 C      5.630456406866    7.903921755913   -2.155374330017
              45 C      6.382154839512    7.526825114483   -1.042400799357
              46 C      6.551091706738    6.178124639858   -0.734304812508
              47 N      4.888577510753    1.700591860053   -0.564333276022
              48 H     -1.948104527611   -0.223589614364    2.110605383712
              49 H     -1.562343106315    0.885579214192   -0.086749581956
              50 H      0.740135420405    1.103337421239   -0.984254834774
              51 H      2.293570787406   -0.888517701188    2.501651352916
              52 H     -0.010074375027   -1.111847395843    3.402077876126
              53 H      3.547399441719    4.763189098146   -0.510869785940
              54 H     10.876939949634   -2.065335384189   -0.532386033641
              55 H      9.076921879801   -3.982386517632   -1.133315095085
              56 Ni     6.320121383663    0.389476129947   -0.722717143368
              57 H      3.798698731967   -4.127677353029   -1.088373323622
              58 H      1.995950105219   -2.386126514002   -0.095054965994
              59 H      7.285439309877   -4.030365644260   -3.558821109857
              60 H      7.425627797748   -6.429894587249   -4.178107754653
              61 H      6.707146368214   -8.179186241521   -2.555774574225
              62 H      5.857823908923   -7.510045327025   -0.309776733091
              63 H      5.722961730742   -5.112454452971    0.306887116985
              64 H     10.952636614878    1.611324187188    1.579909738411
              65 H     13.399529960636    1.814190991751    1.962920668749
              66 H     15.007928179303    0.970661375406    0.252581078038
              67 H     14.148616402952   -0.071143208902   -1.840424898275
              68 H     11.702816352971   -0.273569719861   -2.217564982218
              69 H     10.679909872356    3.174291206374   -1.030496447676
              70 H      8.697957005029    4.907917283235   -1.637934183285
              71 H      4.747841145006    4.810195018988   -3.275893752230
              72 H      4.453025708512    7.212046909995   -3.829773093272
              73 H      5.498016858140    8.961645975079   -2.395869834038
              74 H      6.835302549691    8.287808399925   -0.403056767432
              75 H      7.125146567963    5.887100483202    0.148531574961
              76 H      1.917767478085    2.849654950011    0.463962065225
              77 C      6.616342046635    0.682967420773    2.260577902451
              78 O      6.778710540007    1.000058515723    3.331216535728
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     62 
    Coordinates:
               0 C     -0.927746913834   -0.127205665646    1.722052357604
               1 C     -0.714320735191    0.490009327867    0.488964694469
               2 C      0.577902838222    0.619968368688   -0.016316092420
               3 C      1.676273038683    0.133538731176    0.705717755096
               4 C      1.451003929066   -0.490065594299    1.941220154710
               5 C      0.158362100249   -0.616400546209    2.446824573017
               6 C      3.060090069694    0.233960114538    0.172365219622
               7 C      3.630107936908    1.483847945224   -0.068100544098
               8 C      2.917487150175    2.728724090204    0.044366130171
               9 C      3.733887161138    3.694408217220   -0.458126262036
              10 C      4.967501002436    3.046374998485   -0.811045102992
              11 C      6.110512731696    3.744949530285   -1.206002425018
              12 C      7.370654126524    3.146504455707   -1.185016455217
              13 N      7.618356243140    1.830806302857   -0.876122824743
              14 C      8.979748566443    1.725713654310   -0.761825877423
              15 C      9.698757102418    0.544936067639   -0.555876156646
              16 C      9.091899320082   -0.706777651449   -0.661510280304
              17 C      9.812807008693   -1.951168076847   -0.702789170334
              18 C      8.905356921521   -2.916084020917   -1.019945243408
              19 C      7.622586580701   -2.269914920188   -1.094877622027
              20 N      7.751785865234   -0.923368120708   -0.872475727406
              21 C      6.421694420646   -2.970380927535   -1.228394308316
              22 C      5.197515367966   -2.372959656690   -0.927270373560
              23 C      3.956193244844   -3.089013665626   -0.808372466257
              24 C      3.047643746048   -2.212419335887   -0.300485233782
              25 C      3.719507334341   -0.946741664187   -0.175192960660
              26 N      5.026960802386   -1.057159750137   -0.569916344859
              27 C      6.480020515331   -4.410770342412   -1.589567162462
              28 C      6.966763835662   -4.794228942464   -2.845980320370
              29 C      7.035840785141   -6.141913582858   -3.198068662067
              30 C      6.624708924113   -7.125297307234   -2.297448575707
              31 C      6.149365199250   -6.754086926583   -1.040863714277
              32 C      6.078156447965   -5.406765205312   -0.687954511824
              33 C     11.165720127232    0.644168053165   -0.336499584029
              34 C     11.655488818733    1.237180288515    0.835245295989
              35 C     13.028243961791    1.355230407066    1.047577409096
              36 C     13.929198684636    0.888944064865    0.089026743406
              37 C     13.450657089815    0.304942014178   -1.083879791477
              38 C     12.078355768491    0.182641797754   -1.295846924437
              39 C      9.604503054712    2.992703446573   -1.033386283201
              40 C      8.607754670535    3.865303435509   -1.334954726967
              41 C      5.971412739179    5.186687675567   -1.534716444705
              42 C      5.225240742266    5.575190048013   -2.656377091366
              43 C      5.062162884831    6.923774019624   -2.966109333343
              44 C      5.635321754223    7.902672400185   -2.154525872140
              45 C      6.372230017063    7.526129232767   -1.031160695006
              46 C      6.539946335588    6.177835697837   -0.722861902310
              47 N      4.891774854324    1.699710446356   -0.566660876412
              48 H     -1.941388906540   -0.230149316856    2.116389057187
              49 H     -1.561004686442    0.866779399567   -0.089302021308
              50 H      0.739507566692    1.088913759750   -0.990081964748
              51 H      2.301464884679   -0.874374692007    2.509404246952
              52 H     -0.000388583563   -1.101474298765    3.413280861728
              53 H      3.539141478651    4.762342346554   -0.546295635814
              54 H     10.880752549375   -2.066509961785   -0.531192809609
              55 H      9.076755436771   -3.982801296999   -1.148322893965
              56 Ni     6.321388658370    0.388563574785   -0.719197849490
              57 H      3.803617334601   -4.133938406294   -1.068041674943
              58 H      2.000044107553   -2.391201648453   -0.068608230827
              59 H      7.286667099836   -4.024681588080   -3.553291888128
              60 H      7.410840367686   -6.424691334181   -4.183587042796
              61 H      6.678547514708   -8.182253179686   -2.573402637787
              62 H      5.835585232809   -7.519383583844   -0.326027112063
              63 H      5.719435750426   -5.121034347201    0.302431113079
              64 H     10.949894617491    1.603786735696    1.585660156373
              65 H     13.395301317370    1.814314872037    1.968601619091
              66 H     15.005445861278    0.983871118079    0.253987443482
              67 H     14.150323527900   -0.053823982448   -1.843506408066
              68 H     11.705884636638   -0.263140396693   -2.220946587064
              69 H     10.675504736042    3.173614690975   -1.030880329247
              70 H      8.698319684787    4.910254997021   -1.621911638511
              71 H      4.774886571141    4.809185527907   -3.292076710499
              72 H      4.482921737665    7.210561874969   -3.847360865708
              73 H      5.504172482529    8.960194084113   -2.395221072680
              74 H      6.814736960298    8.287363222261   -0.384195243237
              75 H      7.102850456974    5.886880941912    0.167115134690
              76 H      1.913864734448    2.844288759242    0.441680541007
              77 C      6.617936195237    0.696509754869    2.256746654866
              78 O      6.793677503474    1.039211444573    3.318451398460
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     63 
    Coordinates:
               0 C     -0.936118994610   -0.128370981616    1.703046179193
               1 C     -0.716650243251    0.500188945406    0.477248363633
               2 C      0.577861246594    0.628559827862   -0.023115027150
               3 C      1.672411686013    0.129945430588    0.697121921835
               4 C      1.441176189304   -0.506816383126    1.924275812662
               5 C      0.146344558030   -0.631664519418    2.424974092341
               6 C      3.057633070790    0.232095381808    0.169857565337
               7 C      3.629802250292    1.483755691688   -0.057670012465
               8 C      2.921262133582    2.728837415567    0.070913024089
               9 C      3.738087714818    3.695313001206   -0.429442160361
              10 C      4.968853253420    3.047683115697   -0.796142608345
              11 C      6.110597606233    3.746006152899   -1.198085498898
              12 C      7.370464016656    3.146473035655   -1.184600062116
              13 N      7.618036918158    1.831531819240   -0.873797367468
              14 C      8.979247152293    1.725065537480   -0.765166574149
              15 C      9.697161776173    0.544898131427   -0.557417490585
              16 C      9.089415463037   -0.706891207098   -0.658840222608
              17 C      9.811044412986   -1.950995920183   -0.692494156088
              18 C      8.905124328163   -2.917257923110   -1.004952050612
              19 C      7.622573252208   -2.271491375950   -1.088404899196
              20 N      7.749934978843   -0.924892913523   -0.871661161513
              21 C      6.422004888038   -2.970959910039   -1.227218273017
              22 C      5.196652087403   -2.371763502433   -0.934248789582
              23 C      3.953772837141   -3.086925059364   -0.824976832160
              24 C      3.043159991199   -2.211833684786   -0.317247546400
              25 C      3.715639368570   -0.947694734279   -0.184840320676
              26 N      5.024508995415   -1.057139701492   -0.573508135252
              27 C      6.481029107993   -4.412010277533   -1.584587678386
              28 C      6.977212910559   -4.800002473054   -2.836471037467
              29 C      7.048896312863   -6.148534809716   -3.183274504134
              30 C      6.631649152927   -7.128151988985   -2.281622419061
              31 C      6.146088966539   -6.752463632190   -1.029605550476
              32 C      6.071678126368   -5.404356921274   -0.682321347306
              33 C     11.164814285848    0.644820420751   -0.342024344338
              34 C     11.659305476588    1.245606304013    0.824247295020
              35 C     13.032685169319    1.366290567580    1.029905904386
              36 C     13.929358886101    0.895849584481    0.069876601948
              37 C     13.446145630442    0.303588642328   -1.097464061380
              38 C     12.073458674176    0.178044238546   -1.302383978609
              39 C      9.605868739531    2.990823887821   -1.036271121179
              40 C      8.607736599473    3.863593308409   -1.341975878233
              41 C      5.971451593601    5.187985636276   -1.527364818720
              42 C      5.212538393419    5.576848791275   -2.639924961944
              43 C      5.051343101686    6.925669343273   -2.951458351341
              44 C      5.639993314035    7.904890063792   -2.151195192983
              45 C      6.390206096617    7.528191515768   -1.037137387828
              46 C      6.555670578121    6.179591291962   -0.726845446458
              47 N      4.890629411406    1.700472283163   -0.557158617151
              48 H     -1.951717155771   -0.229465604040    2.094025818830
              49 H     -1.560351007955    0.887644124259   -0.099130062897
              50 H      0.744072113882    1.106488106162   -0.991053007593
              51 H      2.288496144088   -0.900918060675    2.490847860776
              52 H     -0.017104081536   -1.125515612745    3.385688105263
              53 H      3.545172106285    4.762713189486   -0.505394887189
              54 H     10.878707954485   -2.065587058301   -0.516899028552
              55 H      9.078007725490   -3.983867853156   -1.125784615221
              56 Ni     6.319603264481    0.389327172301   -0.715486735612
              57 H      3.801517201286   -4.130348074344   -1.087713314763
              58 H      1.993952735589   -2.391313153889   -0.089091445052
              59 H      7.302614792132   -4.033338352633   -3.544360118583
              60 H      7.431750223119   -6.434923574693   -4.165333432088
              61 H      6.688552098408   -8.185609202395   -2.553004313281
              62 H      5.827440210411   -7.514714038096   -0.313993800284
              63 H      5.705422265680   -5.114873543074    0.304873951632
              64 H     10.957157545393    1.616087541156    1.575746871096
              65 H     13.403461770986    1.831686359824    1.946757291790
              66 H     15.005792329987    0.993755273885    0.229137925556
              67 H     14.142214353187   -0.058549574019   -1.858293921326
              68 H     11.697170619468   -0.273487265929   -2.223565952282
              69 H     10.678550581293    3.171459114641   -1.033011372736
              70 H      8.699161516975    4.907499407609   -1.631307808000
              71 H      4.750205920481    4.810690562405   -3.267144993488
              72 H      4.461597588978    7.212391632800   -3.825433985596
              73 H      5.510688414814    8.962601704041   -2.393522275404
              74 H      6.845290094083    8.289556243184   -0.398946891334
              75 H      7.129787983449    5.888903563297    0.155862747537
              76 H      1.919565665772    2.844677340297    0.478174281945
              77 C      6.618186856844    0.690799374555    2.258312659325
              78 O      6.799351703108    1.035140811295    3.317627572721
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     64 
    Coordinates:
               0 C     -0.937023273824   -0.126905332528    1.696629003718
               1 C     -0.714882346042    0.496292103635    0.468738300632
               2 C      0.580971207821    0.622867658220   -0.028954613150
               3 C      1.674239551774    0.128365375811    0.696281342085
               4 C      1.440383240159   -0.503245467273    1.925343841159
               5 C      0.144255943881   -0.626521413031    2.423327665632
               6 C      3.060398932782    0.230398970947    0.172259655451
               7 C      3.629718048123    1.482426051592   -0.057629811575
               8 C      2.917520331500    2.726140847853    0.066538277955
               9 C      3.732621913826    3.693642747573   -0.432255965248
              10 C      4.965887946913    3.048709282909   -0.794628803280
              11 C      6.108985311977    3.747773450347   -1.193340602252
              12 C      7.369433061642    3.148337862318   -1.177414359770
              13 N      7.616326374060    1.832238809144   -0.869553933956
              14 C      8.977413095337    1.724373281611   -0.759448811846
              15 C      9.695355919547    0.542512487475   -0.555964881904
              16 C      9.087628060903   -0.709509880121   -0.660456129819
              17 C      9.808655654983   -1.953529028592   -0.699347686026
              18 C      8.902167668455   -2.918732079031   -1.010192913761
              19 C      7.618874727795   -2.273522422830   -1.090552497924
              20 N      7.747367975541   -0.926251882793   -0.871572597592
              21 C      6.419841695970   -2.975738902702   -1.226642993933
              22 C      5.196267149116   -2.377722983922   -0.929803117188
              23 C      3.953299436581   -3.091305008855   -0.816835263993
              24 C      3.045119187467   -2.213798973354   -0.308785604985
              25 C      3.719537545274   -0.949982900530   -0.178964492741
              26 N      5.027845948465   -1.062684766251   -0.570029625861
              27 C      6.479970514346   -4.416240840489   -1.584302254606
              28 C      6.973231835386   -4.802973095481   -2.838260773447
              29 C      7.047141693459   -6.150783109995   -3.185627017911
              30 C      6.636141851849   -7.130937479252   -2.282241330011
              31 C      6.153172638372   -6.756615458904   -1.028370371108
              32 C      6.075722309443   -5.409287778784   -0.680793762347
              33 C     11.163300942518    0.641113005488   -0.342560597986
              34 C     11.660393993010    1.233708643477    0.827211591220
              35 C     13.034044347888    1.354644908725    1.029907624308
              36 C     13.928182574959    0.892818671385    0.063529634920
              37 C     13.442379680607    0.308125470098   -1.107120133599
              38 C     12.069495150898    0.182084592651   -1.308968650531
              39 C      9.604657084718    2.991005726591   -1.025744810056
              40 C      8.606819463661    3.865476784993   -1.331553742829
              41 C      5.971174363814    5.190011677107   -1.523633011599
              42 C      5.219977540248    5.578234404404   -2.641406159016
              43 C      5.060407065955    6.927089144609   -2.953987123203
              44 C      5.642950955988    7.906750840294   -2.149696589489
              45 C      6.385361736131    7.530574031654   -1.030519172518
              46 C      6.549261092772    6.181946279123   -0.719098215698
              47 N      4.890939516676    1.702262756281   -0.555474588580
              48 H     -1.953774771854   -0.226418259878    2.085694978862
              49 H     -1.557617685757    0.881042560934   -0.111279143113
              50 H      0.749192160439    1.096713222604   -0.998281415086
              51 H      2.286641996357   -0.893985309506    2.495927396472
              52 H     -0.021135724605   -1.115868981336    3.385810543999
              53 H      3.537017295486    4.760243340545   -0.510403987020
              54 H     10.876404222671   -2.068419507986   -0.527443414291
              55 H      9.074605034730   -3.985161888288   -1.133397699699
              56 Ni     6.315576811127    0.389193761413   -0.714006257029
              57 H      3.799601105985   -4.135007936549   -1.078582567420
              58 H      1.996317970954   -2.391152116879   -0.079599718496
              59 H      7.294104779694   -4.035933612164   -3.547426219536
              60 H      7.427730771316   -6.436031225085   -4.169306432951
              61 H      6.695751760110   -8.187682531396   -2.553599505886
              62 H      5.839676894848   -7.519214486740   -0.311425571785
              63 H      5.712541010630   -5.121191083676    0.308337072826
              64 H     10.960047764782    1.597794617520    1.583484523211
              65 H     13.407100265880    1.813960100612    1.949436686598
              66 H     15.004662843520    0.991319002668    0.220343261923
              67 H     14.136466694281   -0.047128967331   -1.872820555079
              68 H     11.690662757960   -0.262952046592   -2.232772057277
              69 H     10.677423959799    3.171090070031   -1.020366739491
              70 H      8.698848896346    4.910517404890   -1.618404100958
              71 H      4.762033244126    4.811529660846   -3.271522026035
              72 H      4.476559692817    7.213471429379   -3.831831946599
              73 H      5.514807681240    8.964415671868   -2.392793317224
              74 H      6.835369240016    8.292302823805   -0.389280490911
              75 H      7.117420232022    5.891260779841    0.167259104194
              76 H      1.914673380432    2.839911697685    0.469901245830
              77 C      6.616781219075    0.718732738050    2.264772327250
              78 O      6.823652832850    1.110324009122    3.302676098976
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     65 
    Coordinates:
               0 C     -0.946988356605   -0.131865862015    1.675441098241
               1 C     -0.717055433271    0.501352246018    0.453817902330
               2 C      0.581714696111    0.630139357432   -0.035119726547
               3 C      1.670255351387    0.127741488153    0.692512155512
               4 C      1.428331130183   -0.513389533609    1.915355150543
               5 C      0.129376245472   -0.638922273451    2.404613831946
               6 C      3.058781819322    0.230908424835    0.175545982367
               7 C      3.629352310916    1.483909861093   -0.046226846498
               8 C      2.920704823071    2.728879462528    0.085056224111
               9 C      3.736707763602    3.696545967583   -0.411494983193
              10 C      4.967453190153    3.050708631992   -0.781539104101
              11 C      6.109463587638    3.749934054957   -1.183994589748
              12 C      7.369367389604    3.149806989855   -1.174605456105
              13 N      7.615400452290    1.833616509912   -0.866551480662
              14 C      8.976617306085    1.723834508222   -0.761493505674
              15 C      9.694921268919    0.542303601297   -0.555884376078
              16 C      9.087787754929   -0.709661033096   -0.654030020523
              17 C      9.809257900646   -1.953866156730   -0.685644892519
              18 C      8.903864421693   -2.920722069909   -0.993439486302
              19 C      7.620476231999   -2.275967826055   -1.083537986758
              20 N      7.748077009861   -0.928057752130   -0.868521927425
              21 C      6.419616792837   -2.977841178612   -1.226413748233
              22 C      5.194324834340   -2.377210068093   -0.936076772561
              23 C      3.948930540296   -3.088004813258   -0.834049046723
              24 C      3.040308573054   -2.209906806886   -0.326861225673
              25 C      3.717247013325   -0.948086892813   -0.183619051354
              26 N      5.027046642378   -1.062310628985   -0.572887214002
              27 C      6.480253987852   -4.419080381483   -1.579268353472
              28 C      6.984018843511   -4.810963051776   -2.828532051667
              29 C      7.062353774765   -6.159405102348   -3.169440732939
              30 C      6.646325895377   -7.135067507885   -2.264078218321
              31 C      6.152071752995   -6.755748345475   -1.015067034788
              32 C      6.069075392019   -5.407906663240   -0.674465442920
              33 C     11.163221058619    0.641098758243   -0.348800415084
              34 C     11.667054646027    1.243900481293    0.812441185115
              35 C     13.042061117823    1.363686861686    1.007228951441
              36 C     13.930994265649    0.890728279697    0.041354226545
              37 C     13.438487542044    0.295499390334   -1.120928558049
              38 C     12.064385201515    0.170392362254   -1.314634363658
              39 C      9.603972745530    2.989806985662   -1.034340696385
              40 C      8.606441637970    3.865372347567   -1.336631311126
              41 C      5.971228032433    5.192518249027   -1.512643517723
              42 C      5.210968958174    5.582169156126   -2.624253358756
              43 C      5.050560211611    6.931003476969   -2.935235771937
              44 C      5.641436807689    7.909470918331   -2.135701080849
              45 C      6.392860714076    7.531971473873   -1.022571966048
              46 C      6.557739624078    6.183409692760   -0.712906055169
              47 N      4.889975920698    1.703438491528   -0.547978611426
              48 H     -1.965995008208   -0.233385528218    2.057533064958
              49 H     -1.555904163405    0.891723803511   -0.128399567451
              50 H      0.755795926661    1.110628997807   -1.000321231134
              51 H      2.270591027323   -0.910485125172    2.487780108210
              52 H     -0.042111927526   -1.136095277483    3.362291189607
              53 H      3.542794283479    4.763912376629   -0.483897241729
              54 H     10.876227947332   -2.068118523420   -0.510765746478
              55 H      9.077081059381   -3.987688402923   -1.111295321044
              56 Ni     6.312623344862    0.388390245214   -0.711884040708
              57 H      3.794172153371   -4.130491156440   -1.103355538783
              58 H      1.990393361267   -2.385822398485   -0.106568024460
              59 H      7.309711266470   -4.047431001662   -3.538882316893
              60 H      7.451618981816   -6.448679722036   -4.149376117552
              61 H      6.710833591069   -8.192084286741   -2.529705615238
              62 H      5.834921916782   -7.514711260423   -0.296560156688
              63 H      5.698492973216   -5.115998317066    0.311679848576
              64 H     10.971263292274    1.616038694000    1.568918912660
              65 H     13.420566558894    1.830771418881    1.920399975846
              66 H     15.008576016480    0.988276539288    0.192131990660
              67 H     14.128242780160   -0.068834041333   -1.886279505672
              68 H     11.680010287150   -0.282875231428   -2.231891335363
              69 H     10.676320692499    3.169118521059   -1.035335632216
              70 H      8.699011465375    4.910016760127   -1.627001539410
              71 H      4.746369757294    4.816391294243   -3.250661132562
              72 H      4.459555420115    7.218254436003   -3.808240534006
              73 H      5.512542590059    8.966977291694   -2.377369203703
              74 H      6.849031699173    8.292626948777   -0.384678888729
              75 H      7.132486714154    5.891827297058    0.169166246153
              76 H      1.919508884543    2.843629772767    0.491778656422
              77 C      6.616320433941    0.722598485321    2.251356384724
              78 O      6.844198283309    1.142665309070    3.272668584848
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     66 
    Coordinates:
               0 C     -0.954360428573   -0.136005442152    1.661809358150
               1 C     -0.718565901683    0.503039058506    0.444256176820
               2 C      0.582306371985    0.633109157523   -0.038400304298
               3 C      1.667480073994    0.125915214169    0.691173458929
               4 C      1.419546735718   -0.520435179887    1.910114371713
               5 C      0.118414834811   -0.647224846945    2.393135167000
               6 C      3.057687236018    0.229052172973    0.178749667622
               7 C      3.628957508270    1.483103694515   -0.039669298864
               8 C      2.921346884014    2.728408052347    0.094612763215
               9 C      3.737033101770    3.696736977129   -0.400023232447
              10 C      4.967325038929    3.051155363426   -0.772443702964
              11 C      6.109257557493    3.751219271200   -1.175101492472
              12 C      7.369009288811    3.150715047786   -1.168352916885
              13 N      7.613061804745    1.834135591257   -0.861713043231
              14 C      8.974499309492    1.721680533771   -0.758960092705
              15 C      9.693573208242    0.540664354399   -0.555246041253
              16 C      9.086821163349   -0.710848619352   -0.652424667138
              17 C      9.807363747770   -1.955876618617   -0.680062482740
              18 C      8.902121205783   -2.922409773030   -0.987129984866
              19 C      7.618997746562   -2.276926081864   -1.081193611963
              20 N      7.747507374439   -0.928354614356   -0.868905101240
              21 C      6.418541789305   -2.980071656739   -1.225453558337
              22 C      5.193035107417   -2.379739669099   -0.936291785085
              23 C      3.946366930585   -3.089256737781   -0.838556453741
              24 C      3.037516576768   -2.211145620875   -0.330772632245
              25 C      3.716067110680   -0.950351446092   -0.182621557938
              26 N      5.026347010199   -1.065777830707   -0.570312745337
              27 C      6.480616505580   -4.421723065852   -1.576495707633
              28 C      6.992116994502   -4.815063246975   -2.822363663933
              29 C      7.071939218994   -6.163785246787   -3.161585264511
              30 C      6.649996138290   -7.138660337928   -2.257875468180
              31 C      6.148209533683   -6.757913736617   -1.012251376594
              32 C      6.063589249262   -5.409715792753   -0.673476259199
              33 C     11.162170953254    0.639858596831   -0.351681872291
              34 C     11.670262127100    1.249120369911    0.804459139542
              35 C     13.045811183514    1.371422435794    0.993129000436
              36 C     13.931399314527    0.894368745798    0.026447239879
              37 C     13.434808502070    0.291712623549   -1.130503561789
              38 C     12.060296208249    0.164068864196   -1.317985927108
              39 C      9.603094906781    2.987501759329   -1.032377788825
              40 C      8.606587698667    3.864865085040   -1.331851147215
              41 C      5.971228758259    5.194044376524   -1.503586447080
              42 C      5.210401031292    5.583214411131   -2.614870935681
              43 C      5.052147947005    6.932028861610   -2.927958618777
              44 C      5.645601094392    7.910859310745   -2.130695406529
              45 C      6.397270064726    7.533745879765   -1.017771553279
              46 C      6.560296475426    6.185154379314   -0.706148056925
              47 N      4.889384281435    1.703433838495   -0.541849364581
              48 H     -1.975021478219   -0.238724979088    2.038848743485
              49 H     -1.554572081194    0.896710743451   -0.139777621629
              50 H      0.760630821225    1.117636674623   -1.000853949470
              51 H      2.258909382436   -0.921311511812    2.484128786152
              52 H     -0.057681044047   -1.149005675912    3.347595565094
              53 H      3.543366732432    4.764343113608   -0.469912390558
              54 H     10.873735417309   -2.070740914486   -0.502179845379
              55 H      9.074492861022   -3.989765665248   -1.101571406817
              56 Ni     6.310133541242    0.387055042290   -0.708431636183
              57 H      3.791786377796   -4.130886443437   -1.111199786062
              58 H      1.986745672565   -2.386198917415   -0.112944218760
              59 H      7.322399813891   -4.052279636428   -3.531496506361
              60 H      7.467167567680   -6.454078793389   -4.138833058696
              61 H      6.715862420848   -8.196006415554   -2.521998798036
              62 H      5.826425775136   -7.516147770964   -0.294995751198
              63 H      5.687401023169   -5.117194948959    0.310343605282
              64 H     10.977399843366    1.624882212010    1.561708711439
              65 H     13.427811955487    1.844095927791    1.902080490199
              66 H     15.009278269407    0.994436007116    0.172351578339
              67 H     14.121753244278   -0.076005804044   -1.896553426303
              68 H     11.672244349793   -0.294103785497   -2.231386239131
              69 H     10.675571413494    3.165432237441   -1.035450512141
              70 H      8.700131742233    4.909692735568   -1.621419804510
              71 H      4.744344350623    4.816930764351   -3.239537863729
              72 H      4.461259604766    7.218912558197   -3.800925192839
              73 H      5.518691012750    8.968448593289   -2.374069350096
              74 H      6.855419021798    8.294838805471   -0.381787139195
              75 H      7.135878162081    5.893814094424    0.175247287388
              76 H      1.920839350541    2.842889594508    0.502358560925
              77 C      6.617896520464    0.738245776904    2.241666767561
              78 O      6.887292781723    1.202349918563    3.233205183799
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     67 
    Coordinates:
               0 C     -0.962005454614   -0.138964181917    1.647833892299
               1 C     -0.720419191557    0.506110546790    0.434527569088
               2 C      0.582491378832    0.636978216875   -0.042167673786
               3 C      1.664293431492    0.124279540622    0.688839880673
               4 C      1.410473577161   -0.527776669368    1.903591081768
               5 C      0.107213316316   -0.655269205942    2.380734441520
               6 C      3.056082607240    0.227434838472    0.180852558893
               7 C      3.628358529548    1.482682557543   -0.033254187023
               8 C      2.922649483047    2.728553295256    0.105438913905
               9 C      3.738589350042    3.697232951121   -0.387743755591
              10 C      4.968003516353    3.051260662523   -0.763039592322
              11 C      6.109681500552    3.752160234251   -1.166250920044
              12 C      7.369233802504    3.151343518588   -1.162682651136
              13 N      7.611026318298    1.834513982232   -0.856748846704
              14 C      8.972762914044    1.718994554248   -0.756982591804
              15 C      9.692846448365    0.538621757327   -0.554587069879
              16 C      9.086055422992   -0.712202518589   -0.650366182578
              17 C      9.804645194919   -1.958527588044   -0.672819507720
              18 C      8.898830781141   -2.924022492383   -0.979906296580
              19 C      7.616556912781   -2.276757911253   -1.078457194293
              20 N      7.747135988968   -0.927192574143   -0.869305061014
              21 C      6.417052459311   -2.981351952730   -1.223996444746
              22 C      5.191670154168   -2.381796178689   -0.936387950677
              23 C      3.943739133234   -3.090188228376   -0.844041895777
              24 C      3.034393838266   -2.212346538189   -0.335837949699
              25 C      3.714389788720   -0.952634699891   -0.182675297791
              26 N      5.025398966788   -1.069203491330   -0.567506070419
              27 C      6.480874761080   -4.423475615578   -1.573182655861
              28 C      7.000107866536   -4.818293892064   -2.815641272620
              29 C      7.082119965023   -6.167288218897   -3.152968006117
              30 C      6.654793563886   -7.141336195553   -2.250776949699
              31 C      6.145242627066   -6.759166182113   -1.008639842202
              32 C      6.058370894547   -5.410612986216   -0.671865664440
              33 C     11.161645107626    0.638226144798   -0.354409237879
              34 C     11.673701332620    1.256123084172    0.795538590220
              35 C     13.049705561950    1.381085111216    0.978285677124
              36 C     13.932235309403    0.897895791537    0.012050060676
              37 C     13.431843874212    0.285773510365   -1.138520979480
              38 C     12.056967981257    0.155560276771   -1.320018495926
              39 C      9.602552313219    2.984524685068   -1.032128284234
              40 C      8.607241276943    3.863798862867   -1.328688861894
              41 C      5.971406324192    5.195214319495   -1.494297657579
              42 C      5.208803496790    5.583783003019   -2.604613365878
              43 C      5.051284614745    6.932440399383   -2.919077721915
              44 C      5.647153457994    7.911618393651   -2.124027094211
              45 C      6.400407135589    7.535031308812   -1.012035558276
              46 C      6.562937021070    6.186528649099   -0.699137605136
              47 N      4.888431750613    1.703002943529   -0.535640130830
              48 H     -1.984289873056   -0.242375845631    2.020130547001
              49 H     -1.553581837077    0.903769605570   -0.150884402949
              50 H      0.764977465969    1.125884602278   -1.001623495790
              51 H      2.246949293393   -0.932869339162    2.478854274400
              52 H     -0.073445169266   -1.161774238897    3.331839848455
              53 H      3.546058715885    4.765241804849   -0.454554792554
              54 H     10.870181803474   -2.074809640822   -0.491097758052
              55 H      9.069314788272   -3.992052779242   -1.090538825146
              56 Ni     6.308679514689    0.385723335825   -0.704712119338
              57 H      3.789620179509   -4.130901813504   -1.120487136679
              58 H      1.982694114946   -2.386515036347   -0.121165166088
              59 H      7.334688316347   -4.056257779009   -3.523600283842
              60 H      7.483474019876   -6.458618934764   -4.127467422158
              61 H      6.722533154354   -8.198992424231   -2.513228404022
              62 H      5.819178340872   -7.516666264003   -0.292541060909
              63 H      5.676392413907   -5.117454791592    0.309573501317
              64 H     10.983570360684    1.637138812118    1.552586689425
              65 H     13.434936280024    1.861061443253    1.882163357205
              66 H     15.010374162002    1.000594463221    0.153224924514
              67 H     14.116193763563   -0.086884728696   -1.904341789904
              68 H     11.665553134088   -0.309071318032   -2.228869558566
              69 H     10.675024236213    3.160752703930   -1.038277348955
              70 H      8.701568144083    4.908691904525   -1.618242437047
              71 H      4.741162731050    4.816916699114   -3.227353962274
              72 H      4.459326466005    7.218867759832   -3.791394877999
              73 H      5.520979900616    8.969162251684   -2.368421897927
              74 H      6.860314861946    8.296561632433   -0.377891770521
              75 H      7.140119102894    5.895539297479    0.181235952884
              76 H      1.923071760603    2.843197986271    0.515122088044
              77 C      6.619389631867    0.750861004941    2.227400214228
              78 O      6.938094816993    1.254225808243    3.184430970846
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     68 
    Coordinates:
               0 C     -0.965493033505   -0.144212549580    1.664142356988
               1 C     -0.724391139376    0.515722277469    0.458706517541
               2 C      0.577530164432    0.649895407869   -0.019519466000
               3 C      1.659676433565    0.124762783665    0.701286466031
               4 C      1.405966131242   -0.540517713834    1.909211980546
               5 C      0.103385635258   -0.671241881227    2.387806116511
               6 C      3.050608370396    0.226823321303    0.187774704406
               7 C      3.628879047698    1.480275614852   -0.026799516704
               8 C      2.929441778486    2.728998550607    0.115050293660
               9 C      3.746500640471    3.695258497693   -0.378183099298
              10 C      4.971370000739    3.044744277576   -0.761172305896
              11 C      6.110573416684    3.745633171870   -1.167836084971
              12 C      7.369793085642    3.145737916747   -1.166746144048
              13 N      7.611648169392    1.830908261909   -0.856933213943
              14 C      8.974217249392    1.715694640330   -0.758564866119
              15 C      9.696482908685    0.538895758490   -0.552170778993
              16 C      9.089614581141   -0.711919146772   -0.645003757091
              17 C      9.804304415765   -1.961657595768   -0.657577806144
              18 C      8.899322160541   -2.926420760366   -0.968520201427
              19 C      7.620362279152   -2.274774892125   -1.076936716418
              20 N      7.752763449440   -0.926565709293   -0.871842694381
              21 C      6.417788829307   -2.973614596700   -1.228090019332
              22 C      5.190621181254   -2.371922367878   -0.943189096255
              23 C      3.941687948473   -3.082013811674   -0.858844577421
              24 C      3.028891098411   -2.210238863213   -0.347679516781
              25 C      3.707008826647   -0.951338416860   -0.183820924465
              26 N      5.018147469864   -1.061200252590   -0.567603783072
              27 C      6.479861666441   -4.415892223485   -1.580889772603
              28 C      7.015717015102   -4.808610536148   -2.816549898672
              29 C      7.094381348126   -6.157357137398   -3.159230079887
              30 C      6.646192205711   -7.134332286427   -2.269325465953
              31 C      6.121796569802   -6.754237509389   -1.033367862093
              32 C      6.039623227713   -5.405576269166   -0.690886346551
              33 C     11.164046152729    0.642007038037   -0.348041884535
              34 C     11.672455878427    1.289895025619    0.785966162162
              35 C     13.048020250563    1.418272078265    0.972146067133
              36 C     13.935418415292    0.907487578611    0.025506739154
              37 C     13.439123138371    0.265187933341   -1.109254412143
              38 C     12.064453222848    0.132923743128   -1.294683106375
              39 C      9.603516655179    2.980528526826   -1.039474008141
              40 C      8.607987405779    3.858078012368   -1.334732573573
              41 C      5.969058124367    5.188075286951   -1.497198788552
              42 C      5.202556073227    5.572358603353   -2.606196613121
              43 C      5.044635642256    6.920236043585   -2.926602869587
              44 C      5.643717125075    7.902649523358   -2.138055269397
              45 C      6.400231966430    7.530088069870   -1.027058549834
              46 C      6.563575412139    6.182181737504   -0.708499213343
              47 N      4.887846759415    1.695222801758   -0.535488341397
              48 H     -1.986877322801   -0.250838156793    2.036956328472
              49 H     -1.557377783625    0.921903280769   -0.119678765074
              50 H      0.758958996019    1.149800879475   -0.973928527783
              51 H      2.242395912199   -0.955672993923    2.476556631334
              52 H     -0.077213804404   -1.190073591209    3.332401757248
              53 H      3.559310064449    4.764765158358   -0.441783624082
              54 H     10.867154014612   -2.080132979461   -0.465731438795
              55 H      9.065780838290   -3.996113779790   -1.072891406176
              56 Ni     6.315658404698    0.381297329878   -0.703272440197
              57 H      3.791993442722   -4.120743865183   -1.141603098968
              58 H      1.976045371387   -2.386558590460   -0.135038263577
              59 H      7.366013638160   -4.044500553701   -3.515225421393
              60 H      7.508479549611   -6.446697040964   -4.128366069713
              61 H      6.709794937181   -8.192354411295   -2.536415629709
              62 H      5.779297028529   -7.514012902293   -0.326529893183
              63 H      5.645202795619   -5.115066264635    0.285715409855
              64 H     10.979474291902    1.692331634701    1.528597269674
              65 H     13.430138356184    1.922076857604    1.863118041610
              66 H     15.013629583316    1.012482452081    0.169889276428
              67 H     14.127153500652   -0.129796551588   -1.860122828677
              68 H     11.676664209475   -0.354878554800   -2.191945463314
              69 H     10.676629502708    3.156058158021   -1.047893094626
              70 H      8.699995774973    4.901726443247   -1.624464581103
              71 H      4.734292246788    4.802255210751   -3.223679663801
              72 H      4.451154864633    7.203555302595   -3.798540836028
              73 H      5.518077757817    8.960036848769   -2.387260433895
              74 H      6.863158519768    8.294813570899   -0.398716680864
              75 H      7.144864100660    5.894406560705    0.169906446826
              76 H      1.932904125216    2.846387716530    0.530318397785
              77 C      6.631601009962    0.738287128862    2.211287416401
              78 O      6.986811719110    1.251669739789    3.150447405714
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     69 
    Coordinates:
               0 C     -0.969305374907   -0.147907910838    1.658678205740
               1 C     -0.725158680780    0.517630767825    0.456857716448
               2 C      0.577784083663    0.653081154082   -0.018061267760
               3 C      1.658201146095    0.123427733178    0.702187732417
               4 C      1.401408284018   -0.547261332165    1.906580836209
               5 C      0.097707960755   -0.679202062820    2.381922715246
               6 C      3.049783618946    0.225915622859    0.190541198877
               7 C      3.628425478028    1.480790799464   -0.021524704755
               8 C      2.930945833600    2.730194977326    0.123507666952
               9 C      3.748287606050    3.696311145309   -0.369950181838
              10 C      4.972162390813    3.044909667457   -0.755294855369
              11 C      6.111301938568    3.746297677097   -1.162817279176
              12 C      7.370683262793    3.146444739802   -1.163492684533
              13 N      7.610029545982    1.831751663484   -0.852926162976
              14 C      8.972941489873    1.713258867932   -0.755978759710
              15 C      9.695891407937    0.536733089247   -0.549581876563
              16 C      9.088205225262   -0.713173965810   -0.641973265025
              17 C      9.799396687246   -1.964649576188   -0.649716936163
              18 C      8.892969139784   -2.926936656261   -0.962765468693
              19 C      7.615639534063   -2.272246820135   -1.075545405531
              20 N      7.751720233520   -0.922756448494   -0.872211273524
              21 C      6.415167106053   -2.973097756455   -1.228211926352
              22 C      5.188964818479   -2.373408517348   -0.943145960565
              23 C      3.938928131669   -3.082513772896   -0.862532384043
              24 C      3.026308613745   -2.211243082764   -0.350009402443
              25 C      3.705847552359   -0.953445160389   -0.182483558843
              26 N      5.017547248456   -1.064757072753   -0.564103691409
              27 C      6.479556926509   -4.415439339610   -1.581111557323
              28 C      7.021683277016   -4.807711190093   -2.814273800276
              29 C      7.102675858875   -6.156376565111   -3.157015817462
              30 C      6.650380395774   -7.134058927029   -2.269780462833
              31 C      6.119643808534   -6.754448885453   -1.036429553813
              32 C      6.035325249737   -5.405792592543   -0.693856105356
              33 C     11.163375189104    0.639677233345   -0.346531426944
              34 C     11.673762110240    1.296476689169    0.781621016689
              35 C     13.049514744516    1.426572808740    0.964710844519
              36 C     13.935636229128    0.908317798845    0.021069264918
              37 C     13.437541398643    0.256438468837   -1.107620052274
              38 C     12.062711993311    0.122658632051   -1.290000883377
              39 C      9.603601880942    2.977546248340   -1.038779030698
              40 C      8.609594891579    3.856801441583   -1.332951191647
              41 C      5.968994078927    5.188560229213   -1.492827837897
              42 C      5.200844881285    5.570955598611   -2.601370096509
              43 C      5.042290049492    6.918295677499   -2.923734269089
              44 C      5.642259147090    7.901956112629   -2.137453145954
              45 C      6.400290224501    7.531222195774   -1.026925168528
              46 C      6.564496430381    6.183776512766   -0.706480532337
              47 N      4.886366170541    1.695113749814   -0.531281526454
              48 H     -1.991515138709   -0.255606737883    2.028802110687
              49 H     -1.556635208284    0.927129606101   -0.121333019149
              50 H      0.761288996616    1.157146875521   -0.969910355717
              51 H      2.236328132053   -0.965922071233    2.473580267470
              52 H     -0.085331697681   -1.202484649827    3.323617905908
              53 H      3.562536737012    4.766276631250   -0.431765305415
              54 H     10.861076031904   -2.085903455885   -0.452990398750
              55 H      9.056282082279   -3.997370368697   -1.064124060966
              56 Ni     6.315459566253    0.381272533071   -0.699977171065
              57 H      3.789286031825   -4.120230551514   -1.148931640217
              58 H      1.972771992788   -2.386534573974   -0.139431615660
              59 H      7.375190088536   -4.043131809447   -3.510900683044
              60 H      7.521795549967   -6.445280902442   -4.124060716927
              61 H      6.715694014232   -8.192124280815   -2.536877213511
              62 H      5.773773472666   -7.514730106454   -0.331652051902
              63 H      5.635988843824   -5.116063433944    0.280889589688
              64 H     10.982102402232    1.705069498695    1.522068815906
              65 H     13.433215077891    1.937855917966    1.850811806033
              66 H     15.013949255633    1.015077891658    0.162970577423
              67 H     14.124430392159   -0.144514824905   -1.856289916497
              68 H     11.673377425613   -0.371842012379   -2.183051314333
              69 H     10.676855943963    3.151260696048   -1.049000079979
              70 H      8.702547122095    4.900221815828   -1.622989960016
              71 H      4.732100853496    4.799547305802   -3.216760630724
              72 H      4.447745726638    7.200195395390   -3.795358368561
              73 H      5.516181136308    8.959014438770   -2.388099907113
              74 H      6.863775820984    8.297119232184   -0.400487375105
              75 H      7.147098537943    5.897380601969    0.171429060207
              76 H      1.935565174769    2.848194187465    0.540994531170
              77 C      6.632329551132    0.751660460306    2.195016428119
              78 O      7.044487865664    1.293939024254    3.094016998072
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     70 
    Coordinates:
               0 C     -0.972701697672   -0.149831486245    1.648641784026
               1 C     -0.724897054310    0.522522861425    0.451324989647
               2 C      0.579258169935    0.658658811029   -0.019949703109
               3 C      1.657414897613    0.122655344210    0.699229361170
               4 C      1.396991666347   -0.554824514570    1.899115736244
               5 C      0.091984540377   -0.687351204988    2.370896770051
               6 C      3.049782197083    0.226013772501    0.190186798910
               7 C      3.628415609760    1.481878604389   -0.016640941192
               8 C      2.933160451605    2.731666650945    0.134539575952
               9 C      3.750984954008    3.698002472515   -0.358277569372
              10 C      4.973294664221    3.045558506931   -0.747437625364
              11 C      6.111952390798    3.747285661881   -1.156675268372
              12 C      7.371191619186    3.147088276897   -1.161203108940
              13 N      7.608649383058    1.832376642318   -0.850160515163
              14 C      8.971976644564    1.710896956725   -0.755831730791
              15 C      9.695763312681    0.534526630064   -0.548954154577
              16 C      9.087035166514   -0.714690916660   -0.639546618112
              17 C      9.794386961326   -1.967967411869   -0.640675487362
              18 C      8.886226312454   -2.928001320401   -0.955148009502
              19 C      7.610620896059   -2.270341734803   -1.073332825572
              20 N      7.750883186831   -0.918992838275   -0.873203010262
              21 C      6.412301718806   -2.973691956775   -1.227278973533
              22 C      5.186956943468   -2.375612496360   -0.944347687848
              23 C      3.935130342211   -3.082220892072   -0.869040761337
              24 C      3.023432478838   -2.209999438093   -0.356578206673
              25 C      3.705617567674   -0.953925239848   -0.185077504579
              26 N      5.018548864426   -1.068875352267   -0.563082234145
              27 C      6.479237188371   -4.416430581457   -1.578362316460
              28 C      7.027139858739   -4.809804225131   -2.808710727401
              29 C      7.110830172567   -6.158795626769   -3.149552307276
              30 C      6.655380379045   -7.135943571616   -2.263250850337
              31 C      6.118744470797   -6.755272184927   -1.032794812070
              32 C      6.031816921442   -5.406219441659   -0.692110350742
              33 C     11.163158072486    0.637516603045   -0.347120493963
              34 C     11.675403542534    1.304508615122    0.774620942813
              35 C     13.051245188855    1.436982352815    0.954319500242
              36 C     13.936066736994    0.910627753669    0.013943502861
              37 C     13.436278949778    0.247895970457   -1.108070599944
              38 C     12.061369786305    0.111934355265   -1.287104520878
              39 C      9.603453777639    2.974672029888   -1.041317842910
              40 C      8.610536754930    3.855499909717   -1.333853095756
              41 C      5.968725841762    5.189620178900   -1.486103154730
              42 C      5.196986861818    5.571148068800   -2.592500671260
              43 C      5.036681866288    6.918164964739   -2.914860029886
              44 C      5.638405034235    7.902325407677   -2.130602490600
              45 C      6.400009476275    7.532436115791   -1.022286152327
              46 C      6.566145490353    6.185228219067   -0.701881520743
              47 N      4.884825778814    1.695370945916   -0.527005841148
              48 H     -1.995901165928   -0.258007137988    2.015905341739
              49 H     -1.554481736181    0.936934111589   -0.126197605125
              50 H      0.765392585439    1.168155874710   -0.968375941450
              51 H      2.230014854638   -0.978212916483    2.465458023434
              52 H     -0.094004673810   -1.215909337842    3.309062960462
              53 H      3.567138364655    4.768559746599   -0.416612091602
              54 H     10.854840623509   -2.092082146158   -0.438553215940
              55 H      9.046277473902   -3.999305380153   -1.052185781333
              56 Ni     6.315111336907    0.380656543743   -0.697627074013
              57 H      3.784404011605   -4.118883380915   -1.158900059697
              58 H      1.968871150359   -2.382876173794   -0.149281225482
              59 H      7.383167912111   -4.045687083208   -3.504580704571
              60 H      7.534556108948   -6.448518444850   -4.114318958341
              61 H      6.722765994854   -8.194347663425   -2.528810767936
              62 H      5.770260764521   -7.515102581736   -0.328740353193
              63 H      5.627918771033   -5.115916534351    0.280526849745
              64 H     10.985010132499    1.719853492025    1.512593083002
              65 H     13.436379542706    1.956826538917    1.835094145679
              66 H     15.014377045064    1.019767685305    0.153026879437
              67 H     14.121988504651   -0.159399634733   -1.854383469656
              68 H     11.670663245770   -0.390127720010   -2.175620191969
              69 H     10.676741596063    3.146804363465   -1.054491956014
              70 H      8.703995332479    4.898713506917   -1.624659904525
              71 H      4.726772936459    4.799043954461   -3.205864433491
              72 H      4.439304459757    7.199412259389   -3.784760544607
              73 H      5.510843268848    8.959186427396   -2.381075503657
              74 H      6.864673293941    8.298859758236   -0.397474178882
              75 H      7.151360880512    5.899502323193    0.174440515596
              76 H      1.939042382108    2.849916301953    0.554928223989
              77 C      6.634338734552    0.759269415801    2.171278967954
              78 O      7.103452930138    1.319955584034    3.030443722768
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     71 
    Coordinates:
               0 C     -0.973905602380   -0.114855358034    1.654218386386
               1 C     -0.721632260922    0.553660350842    0.455754986827
               2 C      0.582917452091    0.673672085766   -0.019188168036
               3 C      1.656535106218    0.125167141091    0.697651022124
               4 C      1.391897319855   -0.549531654359    1.898147466511
               5 C      0.086537971884   -0.665785461017    2.373692696071
               6 C      3.048580453706    0.214060978337    0.186211691325
               7 C      3.642715425257    1.456290866702   -0.022786739982
               8 C      2.944679532755    2.704324285152    0.134930682780
               9 C      3.755548951511    3.675244693028   -0.358730357411
              10 C      4.979241769088    3.030198668218   -0.749801231409
              11 C      6.114557919924    3.738443877579   -1.160367816781
              12 C      7.379303432496    3.145689506056   -1.166461972152
              13 N      7.628917309461    1.832582607045   -0.853826765618
              14 C      8.991771627991    1.719176679904   -0.759044978590
              15 C      9.716782723962    0.536887594625   -0.548872961076
              16 C      9.106078240748   -0.718193913923   -0.640718269771
              17 C      9.804986184193   -1.976019725409   -0.636469445946
              18 C      8.889574516272   -2.932510235737   -0.955042162699
              19 C      7.617132013476   -2.268200438815   -1.077395724956
              20 N      7.770972412186   -0.917710894137   -0.880252471030
              21 C      6.406563645293   -2.967411252353   -1.230968057727
              22 C      5.169868145482   -2.373480090406   -0.944814708859
              23 C      3.920665313969   -3.084672735631   -0.872949130043
              24 C      3.008248940799   -2.215427027559   -0.358803325920
              25 C      3.690535752554   -0.960020701132   -0.186027173467
              26 N      4.997497901030   -1.067415347052   -0.556354531413
              27 C      6.471815961404   -4.409982455794   -1.582770929054
              28 C      7.016156578519   -4.803986713789   -2.814505820538
              29 C      7.099535054737   -6.153051654536   -3.154624115758
              30 C      6.646849269967   -7.129343110754   -2.266370807661
              31 C      6.112599822205   -6.748146406650   -1.034986095561
              32 C      6.025943036581   -5.399106824853   -0.694922160795
              33 C     11.183428271066    0.639441979535   -0.342205584898
              34 C     11.691905271304    1.310098524891    0.779929656834
              35 C     13.066914393552    1.443614213322    0.963738833112
              36 C     13.954706332074    0.914522687022    0.027247440180
              37 C     13.458718592870    0.248203914404   -1.095000564706
              38 C     12.084592332167    0.111195411353   -1.278194699286
              39 C      9.614382590373    2.987176645566   -1.044925429484
              40 C      8.614863496775    3.861891972976   -1.339123621943
              41 C      5.961535711228    5.179843538032   -1.488646594192
              42 C      5.184311083542    5.556593643693   -2.593186049177
              43 C      5.010088022357    6.902239329948   -2.911448720108
              44 C      5.602886045943    7.889802405308   -2.124935981579
              45 C      6.370369091356    7.524778501137   -1.018775843965
              46 C      6.550567833180    6.178961409467   -0.702440990026
              47 N      4.904191625047    1.678719179478   -0.535525816064
              48 H     -1.997524222622   -0.209891238717    2.024707142551
              49 H     -1.547884894936    0.978383792085   -0.119613845241
              50 H      0.772569405652    1.181121621953   -0.967799834129
              51 H      2.221516533790   -0.982150680486    2.462789306130
              52 H     -0.103076186139   -1.191202907145    3.312807768902
              53 H      3.566867261817    4.745199619518   -0.413916516988
              54 H     10.863835662183   -2.107396663894   -0.428172869728
              55 H      9.043438628048   -4.005071952152   -1.048106790859
              56 Ni     6.344519492073    0.375590774279   -0.706115314840
              57 H      3.771822387377   -4.120682339777   -1.167300261310
              58 H      1.953800383068   -2.388845809250   -0.154038654023
              59 H      7.370451264727   -4.040374169589   -3.511596645709
              60 H      7.521025610948   -6.443425592086   -4.120242915869
              61 H      6.714093442895   -8.187666661721   -2.531386538217
              62 H      5.766058469320   -7.507442515796   -0.329522535606
              63 H      5.623992800985   -5.107907168736    0.278335446933
              64 H     10.999159099264    1.727580863771    1.514852421710
              65 H     13.448870005020    1.966601380861    1.844653502523
              66 H     15.032277164227    1.024768776667    0.169346192557
              67 H     14.146694783993   -0.160908382264   -1.838548290137
              68 H     11.697443546299   -0.393224572490   -2.167497822030
              69 H     10.686090444613    3.166768646578   -1.058633985598
              70 H      8.701256304573    4.905719531695   -1.631107364129
              71 H      4.719769218283    4.781765540009   -3.207505541991
              72 H      4.407586938618    7.179775225159   -3.779502618604
              73 H      5.463450221897    8.945425720039   -2.371694986862
              74 H      6.827619346097    8.293667395750   -0.391911008953
              75 H      7.138755392777    5.897070604597    0.173501337561
              76 H      1.951152801716    2.818029957000    0.558864903030
              77 C      6.654478419866    0.743756365878    2.137420814893
              78 O      7.099038658420    1.298646149727    3.014012459565
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     72 
    Coordinates:
               0 C     -0.967855839737   -0.140598571208    1.656389557950
               1 C     -0.722699939864    0.533808490195    0.459763380603
               2 C      0.580261976957    0.665323652917   -0.016715638910
               3 C      1.659043562313    0.122980755297    0.697062724499
               4 C      1.401673768542   -0.558108731154    1.895526930281
               5 C      0.097984263360   -0.686033201516    2.372540780709
               6 C      3.049963375461    0.225124766129    0.185192265998
               7 C      3.631796281344    1.479506469819   -0.016661425437
               8 C      2.938642617544    2.729354864036    0.142595081729
               9 C      3.756556529584    3.695691257734   -0.354484573218
              10 C      4.977108451631    3.042544191941   -0.747155186196
              11 C      6.114042170914    3.743155302964   -1.161454613348
              12 C      7.373540976422    3.143613969006   -1.168693945242
              13 N      7.615249167514    1.829476156730   -0.853904929121
              14 C      8.977774152882    1.712122037922   -0.760494070391
              15 C      9.700152992352    0.534645191539   -0.547708209423
              16 C      9.089381641244   -0.715263644884   -0.635426841328
              17 C      9.796450845013   -1.968000181684   -0.630293569881
              18 C      8.888024348633   -2.928818095685   -0.949239099610
              19 C      7.613572110798   -2.271053856640   -1.071207891882
              20 N      7.753082193513   -0.920547025300   -0.872063286876
              21 C      6.412994539333   -2.970658758854   -1.229366035636
              22 C      5.185545299281   -2.371530976538   -0.950481245255
              23 C      3.934387670680   -3.079833098333   -0.880433096472
              24 C      3.021551869791   -2.209898651079   -0.366911534975
              25 C      3.701737602462   -0.953780697945   -0.193084789322
              26 N      5.013866331728   -1.065104271805   -0.565222929662
              27 C      6.477495340858   -4.412995193352   -1.581125951426
              28 C      7.022513081104   -4.807480299424   -2.812151566122
              29 C      7.104912903081   -6.156754760952   -3.152005636070
              30 C      6.650670994399   -7.132401474573   -2.263998883677
              31 C      6.115681768883   -6.750686825357   -1.033205536329
              32 C      6.029858590690   -5.401521096333   -0.693394005367
              33 C     11.167007171528    0.636713458234   -0.342278559061
              34 C     11.675472195275    1.307374217346    0.780026316332
              35 C     13.050445285189    1.440005353473    0.964003073203
              36 C     13.937875788268    0.910286909740    0.027277498512
              37 C     13.441800687798    0.244424904262   -1.095273739273
              38 C     12.067651938328    0.108133158092   -1.278601556551
              39 C      9.605890246419    2.975990143165   -1.050512123223
              40 C      8.610976087553    3.853882538826   -1.346344309001
              41 C      5.968374105930    5.184817508272   -1.491164971994
              42 C      5.189792787153    5.565304084808   -2.593463034881
              43 C      5.021567413661    6.911585453220   -2.911418604457
              44 C      5.622109269187    7.896276855573   -2.127087113085
              45 C      6.391235216945    7.527676840039   -1.023238045547
              46 C      6.565129570188    6.181230056137   -0.707068552355
              47 N      4.887583302535    1.692913902281   -0.528926068275
              48 H     -1.990225888882   -0.244585537071    2.028185968731
              49 H     -1.553151591882    0.954323396674   -0.112953306648
              50 H      0.764777738928    1.177600216805   -0.963743294986
              51 H      2.235581694852   -0.986049207820    2.457670821770
              52 H     -0.086014640806   -1.215959920133    3.310299134146
              53 H      3.574096346774    4.766746002943   -0.411289062238
              54 H     10.856639498308   -2.092521278678   -0.423455812926
              55 H      9.048349951140   -4.000247293533   -1.044784451223
              56 Ni     6.320764444511    0.380517936975   -0.699953849934
              57 H      3.783787811763   -4.116140952703   -1.173161648200
              58 H      1.967305459552   -2.384187594806   -0.162855454526
              59 H      7.378031782547   -4.044284957032   -3.508981196703
              60 H      7.526875747981   -6.447651641971   -4.117204414702
              61 H      6.717150713423   -8.190784740888   -2.528895148123
              62 H      5.767902806548   -7.509565157696   -0.327927950365
              63 H      5.627064191061   -5.109502769273    0.279234911395
              64 H     10.982697134173    1.725262123789    1.514899761988
              65 H     13.432257391150    1.962794959214    1.845275147239
              66 H     15.015418860969    1.019709270442    0.169406867322
              67 H     14.129587173494   -0.164945054377   -1.838992598715
              68 H     11.680747376803   -0.396258704480   -2.168120068739
              69 H     10.678325204837    3.150682445171   -1.065617609470
              70 H      8.701637038095    4.896593383105   -1.641735903788
              71 H      4.718873822900    4.792938028881   -3.206198935186
              72 H      4.417492922438    7.191970757565   -3.777538334949
              73 H      5.487250531545    8.952326256996   -2.373633142697
              74 H      6.854612563103    8.294225893019   -0.397918941276
              75 H      7.154255379692    5.896720109950    0.167462170898
              76 H      1.945755898418    2.848293857308    0.566891727119
              77 C      6.638481860927    0.749938793967    2.145076390026
              78 O      7.117879070973    1.310460300576    2.999575783820
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     73 
    Coordinates:
               0 C     -0.964641409097   -0.139830902014    1.658861710649
               1 C     -0.719958770489    0.532643246701    0.461206563696
               2 C      0.582933130571    0.662600324132   -0.017177690345
               3 C      1.661727564146    0.120703214794    0.695997213025
               4 C      1.404866057171   -0.558465940917    1.895530479013
               5 C      0.101320174710   -0.684786798625    2.374398814507
               6 C      3.052719699345    0.222166553681    0.183372834936
               7 C      3.634855389881    1.470998295432   -0.019654299370
               8 C      2.935756483833    2.718682937719    0.134661506785
               9 C      3.750262847020    3.688504736767   -0.355131395167
              10 C      4.973076204962    3.041265989204   -0.747362324205
              11 C      6.110077654464    3.744629281106   -1.160845787216
              12 C      7.373462891824    3.148225155573   -1.165992293802
              13 N      7.621470695701    1.835022758761   -0.852039546389
              14 C      8.984251378463    1.720283435718   -0.757518324750
              15 C      9.705301196966    0.538032955098   -0.545614323797
              16 C      9.092921333563   -0.715435708180   -0.635722695798
              17 C      9.797566256067   -1.969012959972   -0.637698395764
              18 C      8.887102452815   -2.928773822103   -0.952788074499
              19 C      7.612962758234   -2.270400502900   -1.073579205367
              20 N      7.756270211598   -0.919979632463   -0.872040799574
              21 C      6.411377776865   -2.968878394832   -1.231234629361
              22 C      5.183380306831   -2.369019290380   -0.951584515226
              23 C      3.932504942826   -3.076758442811   -0.876572467471
              24 C      3.021194590172   -2.205971920652   -0.364635317085
              25 C      3.702769824999   -0.950876715275   -0.193187624503
              26 N      5.014688416907   -1.061494525994   -0.567615450160
              27 C      6.474878108024   -4.410977357479   -1.583164038957
              28 C      7.016892196252   -4.805927585051   -2.814906499959
              29 C      7.098084206827   -6.155548387176   -3.154146535625
              30 C      6.645889754933   -7.130666178109   -2.264552839651
              31 C      6.114257484186   -6.748390067150   -1.032790084844
              32 C      6.029520299931   -5.399006196941   -0.693555922482
              33 C     11.172598899750    0.637752640055   -0.340449643443
              34 C     11.681841816600    1.302172838330    0.784183052906
              35 C     13.057708438608    1.427681806446    0.970731442686
              36 C     13.944802037521    0.896691719544    0.034191860835
              37 C     13.447694271902    0.237750440542   -1.090759604250
              38 C     12.072573331730    0.108951581483   -1.276998485793
              39 C      9.608840745078    2.985282883531   -1.046320752116
              40 C      8.610377098216    3.861109417811   -1.340756205730
              41 C      5.961312415251    5.185811833482   -1.492029702529
              42 C      5.185908502902    5.564566758983   -2.596705017148
              43 C      5.017026192944    6.910901223780   -2.916334016757
              44 C      5.613751147821    7.897387206499   -2.131433588608
              45 C      6.380045499936    7.530594028986   -1.025516887229
              46 C      6.554656617291    6.184201216986   -0.707687706785
              47 N      4.891720637760    1.690560551798   -0.530284585156
              48 H     -1.986920179426   -0.242620160499    2.032137924898
              49 H     -1.550546621857    0.952872359787   -0.110914103208
              50 H      0.767523177686    1.173784165139   -0.964896650577
              51 H      2.239059330737   -0.985972958904    2.457173734489
              52 H     -0.082359265677   -1.213172644156    3.313082492123
              53 H      3.563181711659    4.758602276426   -0.410847771587
              54 H     10.857542477780   -2.095212834065   -0.435812623041
              55 H      9.046573607951   -4.000187902610   -1.050254581644
              56 Ni     6.328874204398    0.384879396473   -0.700863887801
              57 H      3.780125276100   -4.113094321051   -1.165010007276
              58 H      1.966414717507   -2.379282223686   -0.157023722544
              59 H      7.371163610751   -4.043027333218   -3.512816604817
              60 H      7.517706950114   -6.447035108416   -4.119986830085
              61 H      6.711609239538   -8.189203423563   -2.529036730425
              62 H      5.768290209311   -7.506850283767   -0.326199197777
              63 H      5.629084409310   -5.106052263532    0.279589990276
              64 H     10.989129186413    1.719771304979    1.519169265571
              65 H     13.440138727594    1.944761159413    1.854148801381
              66 H     15.023320496150    0.999296412755    0.178966925487
              67 H     14.135418934602   -0.173162684390   -1.833983501204
              68 H     11.685474722934   -0.391991215635   -2.167424370162
              69 H     10.681164405727    3.163166398053   -1.060682718782
              70 H      8.698766375987    4.904134188945   -1.634222328099
              71 H      4.718526654870    4.791161966468   -3.210610666995
              72 H      4.415638090604    7.189963814283   -3.784392001595
              73 H      5.478459114066    8.953436239610   -2.379485214325
              74 H      6.840985400551    8.298446623568   -0.399979237999
              75 H      7.142156694806    5.901176138376    0.168221140969
              76 H      1.941188945897    2.833225089439    0.554345724409
              77 C      6.646273892345    0.761083251297    2.142951054759
              78 O      7.127516737761    1.323442868566    2.995041493451
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     74 
    Coordinates:
               0 C     -0.969154237784   -0.114508575863    1.663457597809
               1 C     -0.720471781222    0.553138180116    0.463938615880
               2 C      0.582926495231    0.671209013504   -0.016368530084
               3 C      1.658038103846    0.121919453637    0.696695754270
               4 C      1.397165621986   -0.552285560099    1.898163477566
               5 C      0.093179806910   -0.666685238932    2.378947410648
               6 C      3.049211953763    0.211931662567    0.182646203067
               7 C      3.641331460786    1.452244145210   -0.026135775936
               8 C      2.939360419415    2.698946348469    0.128706276637
               9 C      3.749573683565    3.671967214464   -0.359001621455
              10 C      4.974649410131    3.030458113959   -0.749923421278
              11 C      6.110395646288    3.738714514206   -1.160505375664
              12 C      7.377880971947    3.147934187363   -1.164357985342
              13 N      7.633567547744    1.835438433678   -0.852012593570
              14 C      8.996572288414    1.725989082439   -0.757592139354
              15 C      9.718988000438    0.540171132309   -0.547398308040
              16 C      9.105803647531   -0.717063542181   -0.639794741161
              17 C      9.804377379579   -1.973999175010   -0.641261101383
              18 C      8.888778484992   -2.931029871083   -0.956643054893
              19 C      7.616383571383   -2.268362682029   -1.078043604121
              20 N      7.769547848400   -0.917845757823   -0.879001804268
              21 C      6.406439954754   -2.966184163770   -1.233105372356
              22 C      5.169407598291   -2.371487904028   -0.948815964969
              23 C      3.920625202845   -3.083131980671   -0.872787845386
              24 C      3.008422051983   -2.213937064401   -0.360001944792
              25 C      3.689739437581   -0.958509600035   -0.189728188398
              26 N      4.996965925519   -1.064603059030   -0.562148086830
              27 C      6.471039605218   -4.408006558635   -1.585507284465
              28 C      7.010886311423   -4.801844810048   -2.818431180220
              29 C      7.092962103366   -6.151280814851   -3.158247484529
              30 C      6.643921339239   -7.127282512583   -2.267898471626
              31 C      6.114785258213   -6.746084013796   -1.034843042454
              32 C      6.029139029047   -5.396913036595   -0.694991281814
              33 C     11.185798296812    0.640252308700   -0.339709748108
              34 C     11.692619253926    1.307099484173    0.784978302305
              35 C     13.067850074545    1.433444187794    0.974252573288
              36 C     13.956849429301    0.900746346757    0.040458887449
              37 C     13.462282502797    0.239342677550   -1.084406005196
              38 C     12.087775213407    0.109643062944   -1.273386360403
              39 C      9.615441069049    2.994386833709   -1.043082290005
              40 C      8.612311474051    3.866645569524   -1.336394252780
              41 C      5.956160582612    5.179570212346   -1.490613782401
              42 C      5.184192659976    5.555941728112   -2.598320516542
              43 C      5.010530275056    6.901955133397   -2.916870104381
              44 C      5.598796588993    7.890342721000   -2.127835802917
              45 C      6.361654903021    7.525815703673   -1.018980211922
              46 C      6.541203414707    6.179773894221   -0.702282021883
              47 N      4.902322795996    1.678792335299   -0.538343970862
              48 H     -1.991839646235   -0.207801809486    2.038391559223
              49 H     -1.548286285265    0.979196786234   -0.108022808943
              50 H      0.770707287515    1.179035767951   -0.965291409143
              51 H      2.228513472768   -0.985074166652    2.459927044327
              52 H     -0.093705482269   -1.191151511483    3.319198385483
              53 H      3.558735873816    4.741499639306   -0.412754667082
              54 H     10.863380184008   -2.105318353870   -0.437338442768
              55 H      9.043781174485   -4.003297009729   -1.051782630599
              56 Ni     6.347833747535    0.380402965724   -0.707300991484
              57 H      3.769902156053   -4.119494385452   -1.162047523838
              58 H      1.953707923369   -2.387883607529   -0.152085318902
              59 H      7.362703425408   -4.038229231302   -3.516885759634
              60 H      7.510744251515   -6.441891451052   -4.125041286021
              61 H      6.710304853555   -8.185682282576   -2.532910084161
              62 H      5.771450124474   -7.505211572077   -0.327595681334
              63 H      5.630673758870   -5.104744822613    0.279054446527
              64 H     10.998307307451    1.725940337882    1.517779586663
              65 H     13.448219844535    1.952598021903    1.857544736766
              66 H     15.034822935699    1.004111241675    0.187315725264
              67 H     14.151475964954   -0.172717444930   -1.825590052801
              68 H     11.703015749303   -0.392843016266   -2.164108281586
              69 H     10.686925747989    3.177280834056   -1.057269370500
              70 H      8.695857359915    4.910807277518   -1.627815879770
              71 H      4.723567283004    4.780980652582   -3.215431317349
              72 H      4.412055217171    7.179359521283   -3.787320272324
              73 H      5.459623119800    8.946124121804   -2.375022609749
              74 H      6.816053671374    8.295151353723   -0.390420064697
              75 H      7.126157411898    5.898343515411    0.175670353664
              76 H      1.944392323762    2.810168144095    0.548471605584
              77 C      6.655859554980    0.753155499227    2.118616583810
              78 O      7.138912013494    1.315729224983    2.969724598245
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     75 
    Coordinates:
               0 C     -0.959866100483   -0.134126315028    1.659303868587
               1 C     -0.717090445544    0.537054971407    0.460507456218
               2 C      0.584714288771    0.662719671395   -0.021570514885
               3 C      1.663986705419    0.117952406648    0.689107937857
               4 C      1.409079466385   -0.559726915215    1.889940154663
               5 C      0.106770247804   -0.682070480085    2.372366709595
               6 C      3.053999148543    0.216443763312    0.173679105833
               7 C      3.636835464019    1.466575713215   -0.032204338921
               8 C      2.936531695217    2.713423061823    0.126677870176
               9 C      3.750622608873    3.685444420454   -0.362795856825
              10 C      4.975091725192    3.040435686233   -0.753904904101
              11 C      6.111641880116    3.744575698050   -1.161713097979
              12 C      7.374396788057    3.148987920549   -1.166762886775
              13 N      7.625114789181    1.834566163707   -0.857373368225
              14 C      8.988099126628    1.723478866640   -0.764561169354
              15 C      9.708955996141    0.540706991856   -0.554814224640
              16 C      9.096557557584   -0.713146803498   -0.642505910194
              17 C      9.799937407957   -1.967796308393   -0.641069504041
              18 C      8.887936844877   -2.929279333824   -0.954197078494
              19 C      7.613248763143   -2.272069536331   -1.074639100324
              20 N      7.759822584851   -0.918924390330   -0.877852628676
              21 C      6.403197758984   -2.973330828998   -1.229169680861
              22 C      5.166611581584   -2.375310544792   -0.952632014375
              23 C      3.918006436019   -3.083827564994   -0.879001364725
              24 C      3.012800323837   -2.211308731449   -0.369419385969
              25 C      3.700606154959   -0.959391969422   -0.202980029616
              26 N      5.014519825906   -1.061665849127   -0.579444714921
              27 C      6.468710570761   -4.416295007406   -1.576178774884
              28 C      7.008210658482   -4.813844202088   -2.808045163698
              29 C      7.090645050062   -6.164351353765   -3.143611149799
              30 C      6.642725500040   -7.137583515756   -2.249687347710
              31 C      6.114608195971   -6.752615536290   -1.017307205570
              32 C      6.028464248477   -5.402418759354   -0.681750123593
              33 C     11.175784733135    0.641289038230   -0.347631295638
              34 C     11.680923122852    1.307818808002    0.778781764015
              35 C     13.055298026793    1.436840020267    0.968623170899
              36 C     13.944930741464    0.908015824965    0.033167559469
              37 C     13.452111709542    0.247460146839   -1.093695111513
              38 C     12.078447754846    0.114393162058   -1.282896504475
              39 C      9.610476314717    2.990211100972   -1.048184390266
              40 C      8.609714799557    3.864987341541   -1.340538317530
              41 C      5.963551238166    5.186720178603   -1.487201163683
              42 C      5.193186603544    5.570315131495   -2.593509351589
              43 C      5.024887970710    6.917954137926   -2.906452407486
              44 C      5.617187951758    7.900867065248   -2.113288251784
              45 C      6.378215069839    7.529099817883   -1.005476776468
              46 C      6.551980587033    6.181416040944   -0.694251467245
              47 N      4.894308130975    1.689909782232   -0.544274954652
              48 H     -1.981274331466   -0.233399531626    2.035712520070
              49 H     -1.548284449749    0.960123620125   -0.109403437518
              50 H      0.768189742408    1.173357398545   -0.969799920847
              51 H      2.243760749865   -0.988992145953    2.449893535947
              52 H     -0.075404604350   -1.209123564332    3.312122603291
              53 H      3.562939488706    4.755581053068   -0.415293878883
              54 H     10.860197305891   -2.094724283713   -0.438286441999
              55 H      9.047571015819   -4.001062380989   -1.048335083912
              56 Ni     6.332264468529    0.384851503761   -0.712806630021
              57 H      3.763839185702   -4.121419127187   -1.164790597998
              58 H      1.958381695425   -2.379846407851   -0.160462131939
              59 H      7.358837601664   -4.052398885593   -3.509404104593
              60 H      7.507638632501   -6.457838519942   -4.109933765387
              61 H      6.709290976725   -8.196797814377   -2.511480270031
              62 H      5.772355097956   -7.509539623980   -0.307184546590
              63 H      5.630747148053   -5.107184586103    0.291680492377
              64 H     10.985639751701    1.724222345858    1.512289505359
              65 H     13.434114003669    1.955724079483    1.853436191368
              66 H     15.022060946425    1.014051200161    0.179965468501
              67 H     14.141828795997   -0.160725643138   -1.836358931088
              68 H     11.695127856454   -0.386548250265   -2.175693433609
              69 H     10.682614993788    3.170331320330   -1.062393017722
              70 H      8.695658558590    4.909510132501   -1.631111622694
              71 H      4.729193118083    4.799732839647   -3.213962243172
              72 H      4.427486689581    7.201060336132   -3.775839544522
              73 H      5.482270670885    8.957907549238   -2.356226791646
              74 H      6.835681958725    8.294081373044   -0.373581018601
              75 H      7.135406762253    5.894192063585    0.182771285022
              76 H      1.941540311634    2.826042133167    0.547834799628
              77 C      6.641786979299    0.745733269792    2.119758091477
              78 O      7.124122276493    1.303831560263    2.974452853900
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     76 
    Coordinates:
               0 C     -0.964999547090   -0.117565445486    1.669920476626
               1 C     -0.723255619514    0.542099049514    0.464564680394
               2 C      0.578127180751    0.662227522012   -0.020791540024
               3 C      1.657852852907    0.123261625049    0.693185267119
               4 C      1.403749596153   -0.543154413373    1.900352800751
               5 C      0.102061511224   -0.659805200384    2.386080799928
               6 C      3.047934013497    0.212305486407    0.175222648274
               7 C      3.638706206982    1.454255397125   -0.038340656462
               8 C      2.935657575665    2.700718749547    0.116310171264
               9 C      3.746674565130    3.675182819436   -0.370962431005
              10 C      4.973363786442    3.034746826313   -0.760238117394
              11 C      6.110202026120    3.741379878987   -1.167557558380
              12 C      7.375859685493    3.149004872369   -1.170304659216
              13 N      7.633009748209    1.835187765813   -0.863223109868
              14 C      8.995673519340    1.727491380012   -0.768837501489
              15 C      9.716141036580    0.542086916502   -0.558910141232
              16 C      9.103007526212   -0.714234519626   -0.651649882462
              17 C      9.804306000021   -1.969878293291   -0.652651051882
              18 C      8.889378516024   -2.929705915667   -0.962431585199
              19 C      7.615499785098   -2.270010268449   -1.081902964493
              20 N      7.766328215411   -0.919825436927   -0.887024343325
              21 C      6.404126134009   -2.967409111666   -1.233352781860
              22 C      5.164081692975   -2.373777160328   -0.952639111013
              23 C      3.918350843826   -3.087002140843   -0.870561901901
              24 C      3.007616815204   -2.217238028401   -0.356730623771
              25 C      3.687503106723   -0.961701509104   -0.192866312709
              26 N      4.994938437484   -1.062548439882   -0.572344497248
              27 C      6.471336543106   -4.410337160925   -1.580892012446
              28 C      7.007187174301   -4.806805848621   -2.814827642410
              29 C      7.091835776302   -6.156899143782   -3.150887938302
              30 C      6.649569685960   -7.130825130425   -2.255505717786
              31 C      6.124207785512   -6.747054263314   -1.021423277083
              32 C      6.035703138902   -5.397249470267   -0.685418687949
              33 C     11.183216950395    0.640803278218   -0.347940362989
              34 C     11.686339452750    1.302020485488    0.781714423095
              35 C     13.060781310817    1.426225302143    0.977036491727
              36 C     13.952681415875    0.896778932592    0.044282049906
              37 C     13.461869958472    0.241072748247   -1.085342198472
              38 C     12.088054985745    0.113469473230   -1.280388787801
              39 C      9.613676684152    2.996914582418   -1.049738246511
              40 C      8.609863525605    3.869046267536   -1.340325328943
              41 C      5.960000319844    5.184163619887   -1.491192729797
              42 C      5.194184351303    5.568493195584   -2.600859730016
              43 C      5.023337825201    6.916523151310   -2.911067655860
              44 C      5.608069062217    7.898789176436   -2.111714831506
              45 C      6.364792247589    7.526156804722   -1.000742333981
              46 C      6.541429995877    6.178202220104   -0.692485467737
              47 N      4.899765099335    1.683216670955   -0.550399368336
              48 H     -1.985980032027   -0.212754763203    2.048742702063
              49 H     -1.554883384286    0.959908782523   -0.107954447608
              50 H      0.760746255023    1.162687196216   -0.974692483877
              51 H      2.238838473753   -0.968274961370    2.462370653053
              52 H     -0.079269581264   -1.178209626260    3.330813923981
              53 H      3.555803322559    4.745030589493   -0.424952804919
              54 H     10.864723042212   -2.098748454482   -0.450662946023
              55 H      9.046761521676   -4.001738463296   -1.054115214926
              56 Ni     6.344128146579    0.383249740192   -0.718204163854
              57 H      3.768819291482   -4.124755231909   -1.156070757797
              58 H      1.954789084306   -2.390334205570   -0.145851650538
              59 H      7.353568697935   -4.044840550229   -3.517212326598
              60 H      7.506518146730   -6.449455927268   -4.118695564363
              61 H      6.718186889818   -8.189662890926   -2.517616459850
              62 H      5.786182756050   -7.504536704065   -0.310287008250
              63 H      5.640223449847   -5.102587885301    0.289336417294
              64 H     10.989413986501    1.717725024689    1.513668186176
              65 H     13.437969850656    1.940887120041    1.864172984009
              66 H     15.029998250312    0.998188631128    0.195853445958
              67 H     14.153485294244   -0.168379256144   -1.825577815926
              68 H     11.706747128301   -0.385105704393   -2.174633599400
              69 H     10.684934942252    3.180554315642   -1.063020835748
              70 H      8.692286600476    4.914655431260   -1.628162365311
              71 H      4.735925198474    4.798270184751   -3.225863968768
              72 H      4.429442917749    7.200548022146   -3.783025966793
              73 H      5.470716386103    8.955968658726   -2.352192007885
              74 H      6.816248172227    8.290588535008   -0.364125226303
              75 H      7.121319623754    5.890023146415    0.187092854125
              76 H      1.939773806551    2.810876957423    0.534805543833
              77 C      6.647794088844    0.741592407933    2.113183160896
              78 O      7.107070173025    1.291144583632    2.985815023118
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     77 
    Coordinates:
               0 C     -0.964422914355   -0.123138715069    1.671465436590
               1 C     -0.724759378054    0.534453436468    0.464547458373
               2 C      0.576181723071    0.657310377369   -0.021213398383
               3 C      1.657548974912    0.123298144161    0.693988506251
               4 C      1.405537794133   -0.541208719166    1.902639418850
               5 C      0.104302450964   -0.660621060524    2.388755540473
               6 C      3.047412562843    0.214765911178    0.175842173340
               7 C      3.635597586901    1.459362177657   -0.038273597781
               8 C      2.933226944796    2.706315158814    0.114291299413
               9 C      3.746021756195    3.679516401521   -0.373657252725
              10 C      4.972638661033    3.037254280141   -0.761424138038
              11 C      6.110266061479    3.742401088733   -1.168718687230
              12 C      7.374726655291    3.148670115541   -1.170618678392
              13 N      7.629781847064    1.834511582883   -0.863898626026
              14 C      8.992295504384    1.725752232871   -0.768813613918
              15 C      9.712293235709    0.541528857795   -0.559158112725
              16 C      9.099569787717   -0.713474296559   -0.652454909925
              17 C      9.803318973878   -1.967752714384   -0.654838294348
              18 C      8.890040491208   -2.928489127525   -0.964088517041
              19 C      7.615384554971   -2.270328190882   -1.081855429767
              20 N      7.762569392646   -0.920711700803   -0.886034827278
              21 C      6.406566263599   -2.967365539550   -1.233043611766
              22 C      5.169369962384   -2.372704995692   -0.952533147067
              23 C      3.924051342619   -3.086764019419   -0.868611788858
              24 C      3.012178111436   -2.217722526634   -0.354218493486
              25 C      3.689883617747   -0.960954966624   -0.191413621077
              26 N      4.997895473465   -1.061428915485   -0.572303642501
              27 C      6.473078603768   -4.410307368860   -1.580750379310
              28 C      7.007036895270   -4.806686476547   -2.815556851228
              29 C      7.090942399022   -6.156699191807   -3.151960803164
              30 C      6.649825085609   -7.130601165982   -2.256064932990
              31 C      6.126226008170   -6.746924250145   -1.021163928168
              32 C      6.038422565528   -5.397200317662   -0.684838832073
              33 C     11.179450279362    0.640082778243   -0.348265402946
              34 C     11.682516613183    1.298355001024    0.783097184488
              35 C     13.056971824738    1.422034164431    0.978724236526
              36 C     13.948858649563    0.894986546700    0.044591583344
              37 C     13.458065000995    0.242182181392   -1.086708696939
              38 C     12.084237086246    0.115091588179   -1.282055531905
              39 C      9.611825344279    2.994571676311   -1.049135651618
              40 C      8.609291206248    3.867624092490   -1.340043746863
              41 C      5.962116623662    5.185413550161   -1.492503221831
              42 C      5.197851486289    5.570876423162   -2.602886156761
              43 C      5.028772857910    6.919154481523   -2.912957009956
              44 C      5.613797173943    7.900534896651   -2.112784810355
              45 C      6.369049637757    7.526776408174   -1.001129575398
              46 C      6.543852115113    6.178580718444   -0.692971489912
              47 N      4.896066351116    1.686152237647   -0.549175052279
              48 H     -1.985046673652   -0.220515673627    2.050578710295
              49 H     -1.557685014866    0.948422439251   -0.108875428527
              50 H      0.757197148420    1.155963932325   -0.976350885598
              51 H      2.241942996301   -0.962692821385    2.465487032742
              52 H     -0.075349723919   -1.177473732809    3.334660983208
              53 H      3.556207280071    4.749490225824   -0.429495276427
              54 H     10.864329713131   -2.094775853083   -0.454452924497
              55 H      9.049068261098   -4.000121156003   -1.057015172931
              56 Ni     6.339101930081    0.384476550097   -0.716678964723
              57 H      3.775414598756   -4.124960336941   -1.153297494576
              58 H      1.959867672715   -2.392382813002   -0.142560174256
              59 H      7.352475806952   -4.044734945867   -3.518363604004
              60 H      7.504160753968   -6.449180221095   -4.120459865471
              61 H      6.717886584387   -8.189360373603   -2.518432811472
              62 H      5.789062936495   -7.504395083881   -0.309663269590
              63 H      5.644272535264   -5.102593142333    0.290528981988
              64 H     10.985559400235    1.712092701538    1.516124064050
              65 H     13.434157139116    1.934338034155    1.867234245594
              66 H     15.026187397100    0.995905003247    0.196414314505
              67 H     14.149709201903   -0.165437565530   -1.827933363683
              68 H     11.702881158084   -0.381423703454   -2.177434582228
              69 H     10.683289954828    3.177070405047   -1.061606942292
              70 H      8.692963466595    4.913226690867   -1.627524659921
              71 H      4.739236140749    4.801364761900   -3.228503685605
              72 H      4.435949826911    7.204065999257   -3.785412287142
              73 H      5.477821246107    8.957891580295   -2.353157394167
              74 H      6.820749763228    8.290500265941   -0.363866769952
              75 H      7.122588367943    5.889513108478    0.187148808428
              76 H      1.936996828659    2.817851591196    0.531440699082
              77 C      6.643623657309    0.742417989140    2.116751842501
              78 O      7.099729400219    1.290295893709    2.992031499049
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     78 
    Coordinates:
               0 C     -0.959766147155   -0.136261608504    1.671485903442
               1 C     -0.724872750499    0.528309582796    0.467587665487
               2 C      0.574526167545    0.657922006411   -0.019815725193
               3 C      1.659146227039    0.123502972200    0.690507497854
               4 C      1.412108872053   -0.547318023124    1.896697147654
               5 C      0.112232034469   -0.673327086894    2.384571009262
               6 C      3.047712506051    0.225767214762    0.171065529633
               7 C      3.624408067216    1.478552206939   -0.037542700528
               8 C      2.927023076707    2.726977928393    0.118230939856
               9 C      3.747166469990    3.694798743507   -0.372156812628
              10 C      4.970081705704    3.043112175087   -0.760099773154
              11 C      6.108679241077    3.740941679115   -1.167750975369
              12 C      7.367699191580    3.141595333180   -1.173201075902
              13 N      7.616773999867    1.826109604820   -0.865755095915
              14 C      8.979809669366    1.715877460281   -0.773102679071
              15 C      9.699913594710    0.537290467249   -0.560735151290
              16 C      9.089012075406   -0.713758740630   -0.644669428211
              17 C      9.799876197882   -1.964263618088   -0.642545711622
              18 C      8.892742839167   -2.929798614219   -0.953880176852
              19 C      7.616526530353   -2.277026562397   -1.071906300663
              20 N      7.751165906580   -0.926639290152   -0.874205233214
              21 C      6.414029821305   -2.973699436237   -1.229566852191
              22 C      5.185208534945   -2.371681003433   -0.956086137774
              23 C      3.936631562286   -3.081668175069   -0.875803971972
              24 C      3.024580463356   -2.210798308171   -0.364800694154
              25 C      3.701153458114   -0.952638486103   -0.202035246314
              26 N      5.013416562151   -1.060784894463   -0.581538974993
              27 C      6.477375477074   -4.416757432280   -1.577861693983
              28 C      7.010298098848   -4.812960514571   -2.812939191924
              29 C      7.090876522859   -6.162971691470   -3.150490023492
              30 C      6.647135966237   -7.137037335360   -2.255407134338
              31 C      6.126087297204   -6.753485572560   -1.019555165156
              32 C      6.041856421781   -5.403751885576   -0.682002731569
              33 C     11.166411389929    0.639369942348   -0.350949628805
              34 C     11.666288036750    1.305831519228    0.777914782791
              35 C     13.039832730555    1.433774734405    0.974920096279
              36 C     13.933755091496    0.904217597369    0.043730050922
              37 C     13.446102947117    0.245054865421   -1.086106127832
              38 C     12.073057748019    0.113056956400   -1.282522816391
              39 C      9.603242658025    2.981571076761   -1.056206786212
              40 C      8.603107350591    3.856739521921   -1.348059982758
              41 C      5.966635571069    5.184218442407   -1.490028009937
              42 C      5.203769034901    5.573817518325   -2.599371425277
              43 C      5.040030999555    6.922990962763   -2.907205177263
              44 C      5.629331561436    7.901174478231   -2.105852762519
              45 C      6.382913370433    7.523240235592   -0.994877992503
              46 C      6.551928556876    6.174034589102   -0.688752862897
              47 N      4.880504212801    1.693390698848   -0.546606314243
              48 H     -1.979222110576   -0.238481216560    2.052150116515
              49 H     -1.560350283919    0.943113689966   -0.101987652395
              50 H      0.752241597889    1.163626291747   -0.971787808669
              51 H      2.251086271789   -0.967765105273    2.456602947660
              52 H     -0.063762409818   -1.194752121304    3.328544078767
              53 H      3.564791986501    4.765611715765   -0.427141706717
              54 H     10.861343732167   -2.084948689868   -0.444095299750
              55 H      9.056637310720   -4.001200351301   -1.050240534360
              56 Ni     6.318892564901    0.380900265239   -0.713223428759
              57 H      3.785314776643   -4.120536731916   -1.158048896488
              58 H      1.971642436688   -2.385848286885   -0.153301096960
              59 H      7.357447142112   -4.050822850865   -3.515227578863
              60 H      7.502526911335   -6.455265869704   -4.119437414818
              61 H      6.711953705827   -8.195856861073   -2.518998412912
              62 H      5.787476485283   -7.511141570872   -0.308391584730
              63 H      5.649713488600   -5.109361551227    0.293953999115
              64 H     10.967274787066    1.721999168057    1.508169904711
              65 H     13.414258393284    1.951835516983    1.862054726614
              66 H     15.010510586355    1.008672801117    0.196396536578
              67 H     14.139394569680   -0.163500027919   -1.825419087947
              68 H     11.694381722288   -0.387537011462   -2.177418787060
              69 H     10.675770010515    3.160356254097   -1.069973255777
              70 H      8.688945812004    4.901712252078   -1.637306291297
              71 H      4.741823566992    4.807010411139   -3.226118351936
              72 H      4.448395099777    7.211191811688   -3.778967888722
              73 H      5.497809321943    8.959382306332   -2.344847414181
              74 H      6.838231757080    8.284566166953   -0.356817091430
              75 H      7.129727178871    5.881536585856    0.190254649529
              76 H      1.930689051681    2.843461819030    0.537788962679
              77 C      6.634744508121    0.745697533496    2.119342657719
              78 O      7.144864107378    1.311043422125    2.955908924807
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     79 
    Coordinates:
               0 C     -0.921149847767   -0.121892722724    1.760326763123
               1 C     -0.711072128406    0.508651353158    0.537837589471
               2 C      0.578377298931    0.633375074345    0.025123110655
               3 C      1.679033617169    0.130114841666    0.728322304142
               4 C      1.456599476956   -0.508298458519    1.952489810760
               5 C      0.166886993643   -0.629903920907    2.465654047560
               6 C      3.058621881668    0.230423938313    0.188577261330
               7 C      3.620528976231    1.479094563556   -0.059403591901
               8 C      2.915190381309    2.725565461778    0.058506884604
               9 C      3.733749575167    3.683953630383   -0.458236045050
              10 C      4.965816475059    3.030422754115   -0.804464486229
              11 C      6.109963668310    3.726073112765   -1.197320691012
              12 C      7.368245306954    3.130914171534   -1.168903203290
              13 N      7.615838914445    1.815079174585   -0.855832822949
              14 C      8.976625517363    1.708648187258   -0.747647247775
              15 C      9.701645413534    0.530313488128   -0.540029036250
              16 C      9.093898528951   -0.720340071467   -0.645765756002
              17 C      9.801593192703   -1.971478035877   -0.665895991469
              18 C      8.890236265021   -2.927069049206   -1.007220147423
              19 C      7.614385001354   -2.271497208714   -1.091794345572
              20 N      7.753443931263   -0.925623323574   -0.869085109523
              21 C      6.411076433115   -2.968093198613   -1.234522704480
              22 C      5.190871876605   -2.371917229271   -0.925095805499
              23 C      3.949098007460   -3.085746479695   -0.814512645842
              24 C      3.047523566946   -2.213454293725   -0.289963097493
              25 C      3.720379740115   -0.950165698613   -0.157563379286
              26 N      5.024174891715   -1.058364712981   -0.555769205666
              27 C      6.467242431340   -4.404101930299   -1.612402685454
              28 C      6.964108396169   -4.769618977056   -2.868044841822
              29 C      7.032723907486   -6.110697185466   -3.240861893267
              30 C      6.610178052756   -7.107562042097   -2.361952040301
              31 C      6.125359147557   -6.754567667410   -1.106671111219
              32 C      6.055317581405   -5.413494764676   -0.733057665109
              33 C     11.164679725574    0.634989657632   -0.310927329018
              34 C     11.640853876064    1.283067004593    0.834580061385
              35 C     13.008223266569    1.417913933958    1.057544365704
              36 C     13.921058378358    0.912314165836    0.136284764480
              37 C     13.457455037009    0.273317086362   -1.010541084039
              38 C     12.090125618172    0.135664935628   -1.233545510447
              39 C      9.597864081391    2.976571931117   -1.025496743647
              40 C      8.601257638250    3.849790324979   -1.324036553670
              41 C      5.970816845203    5.166248343814   -1.534912634125
              42 C      5.253001200318    5.540360597523   -2.674549706908
              43 C      5.085274872445    6.884833285986   -2.995679142389
              44 C      5.626105802804    7.872134128841   -2.177689230239
              45 C      6.334852321456    7.508902885284   -1.037201177517
              46 C      6.508050504567    6.164496478663   -0.717826536813
              47 N      4.878448013269    1.686490089238   -0.560347929613
              48 H     -1.932989383520   -0.219705684073    2.161335039988
              49 H     -1.559270001094    0.900467906052   -0.025570000103
              50 H      0.735792315578    1.111450171593   -0.941004225894
              51 H      2.308139016064   -0.903755151981    2.507500261318
              52 H      0.011126236663   -1.124649275077    3.423781083607
              53 H      3.550067763578    4.752357984739   -0.551857701568
              54 H     10.863678424340   -2.095029208260   -0.470505668070
              55 H      9.045550766700   -3.996507449784   -1.131921699886
              56 Ni     6.326639788775    0.373255540517   -0.705813165518
              57 H      3.798817908966   -4.128064366951   -1.088855028640
              58 H      2.001305442494   -2.386135431157   -0.058954507904
              59 H      7.292434879760   -3.990059824388   -3.558757841828
              60 H      7.415886003939   -6.378115325032   -4.225124512451
              61 H      6.663071550177   -8.159749417531   -2.653847797988
              62 H      5.802922782022   -7.530139916664   -0.408162355570
              63 H      5.690688513902   -5.145537828829    0.257507834437
              64 H     10.925991985549    1.680830293770    1.556148415364
              65 H     13.363822480091    1.922542106356    1.956503341164
              66 H     14.993167934273    1.021707390239    0.309345158071
              67 H     14.166407189641   -0.114145182468   -1.742300408024
              68 H     11.730113918456   -0.346415899342   -2.142502455598
              69 H     10.667304718220    3.152549309553   -1.033491785694
              70 H      8.682304980934    4.896448449918   -1.611856789518
              71 H      4.828165295654    4.764338231693   -3.311644109187
              72 H      4.528473413474    7.162569869321   -3.890010705424
              73 H      5.490819256180    8.926670495190   -2.426060350341
              74 H      6.750622269601    8.278873187520   -0.387444974724
              75 H      7.051313762593    5.881334933141    0.182509414498
              76 H      1.915384585420    2.842652431679    0.463158225752
              77 C      6.630770484549    0.750641632542    2.164129862203
              78 O      7.148977063045    1.304794397562    2.970423612626
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     80 
    Coordinates:
               0 C     -0.897757574965   -0.129234779530    1.822809521252
               1 C     -0.701436560215    0.487296224432    0.592734331302
               2 C      0.582316564299    0.614798457073    0.068131473978
               3 C      1.692280890973    0.129613826862    0.766473952579
               4 C      1.483020499297   -0.494064956050    1.998561652332
               5 C      0.199137197136   -0.619173140949    2.523402362540
               6 C      3.066646639238    0.228544255699    0.214555226852
               7 C      3.618773338118    1.476811832895   -0.064137715037
               8 C      2.906186794945    2.721490690474    0.024182280284
               9 C      3.720105062179    3.675197639598   -0.508895390730
              10 C      4.959299687616    3.024917063435   -0.830640259998
              11 C      6.108579008897    3.720547896543   -1.214469989278
              12 C      7.367877984923    3.128791523894   -1.161236564479
              13 N      7.611176848437    1.813216252635   -0.844206469292
              14 C      8.970521749813    1.705396663015   -0.722439040578
              15 C      9.696939351701    0.526328963935   -0.519020009386
              16 C      9.091598604698   -0.723409313167   -0.642042285619
              17 C      9.796763960455   -1.974967789047   -0.678128560539
              18 C      8.884058615623   -2.922497295638   -1.038772377915
              19 C      7.608292903474   -2.265628403900   -1.105627312465
              20 N      7.750114725660   -0.922970281215   -0.865021526466
              21 C      6.405998710458   -2.964756282155   -1.243227098248
              22 C      5.191492072567   -2.375772638061   -0.904905458667
              23 C      3.954204821438   -3.092682688462   -0.771519572343
              24 C      3.060283937159   -2.221304302849   -0.233299875130
              25 C      3.731726533211   -0.955319595960   -0.116273883257
              26 N      5.028156110938   -1.062376739223   -0.532011457991
              27 C      6.460529805696   -4.394728337702   -1.644179817767
              28 C      6.945604246800   -4.736358238705   -2.908943266532
              29 C      7.007336524164   -6.070279332462   -3.308521011089
              30 C      6.588279073518   -7.085053922239   -2.448221808334
              31 C      6.116398447425   -6.755765505801   -1.184315419720
              32 C      6.054712374687   -5.421704957079   -0.783525382405
              33 C     11.158111326778    0.630985840577   -0.278704197654
              34 C     11.623182399136    1.266238710906    0.875834284682
              35 C     12.987283631573    1.404189512736    1.112171185787
              36 C     13.909129432426    0.913526738043    0.196005165153
              37 C     13.457193257913    0.287092674431   -0.959647918544
              38 C     12.093126336747    0.146615170098   -1.196143767953
              39 C      9.594019737149    2.973682830300   -0.993891372069
              40 C      8.601579893166    3.847597092090   -1.299108093560
              41 C      5.972446553740    5.157551591796   -1.567219618232
              42 C      5.285605374234    5.517446244339   -2.726990572187
              43 C      5.124641142176    6.858274618723   -3.067284659187
              44 C      5.641278837412    7.855100236196   -2.248224418557
              45 C      6.318234518641    7.505476761005   -1.087579827988
              46 C      6.485383715362    6.164804560562   -0.749373614505
              47 N      4.877265951323    1.685283826728   -0.565662460097
              48 H     -1.905162530591   -0.229890594753    2.232880618386
              49 H     -1.556777059217    0.864620735852    0.032825407661
              50 H      0.728071857605    1.079147441900   -0.904944659782
              51 H      2.341570909125   -0.876183129796    2.549804133462
              52 H      0.054700126639   -1.103643004438    3.486945576274
              53 H      3.531585621706    4.740712612336   -0.627979632605
              54 H     10.858796168648   -2.101518680364   -0.481309691688
              55 H      9.034641730242   -3.989627179789   -1.180233966341
              56 Ni     6.326755061937    0.373391657344   -0.697527679994
              57 H      3.804293680655   -4.135866555277   -1.043519905750
              58 H      2.018430761389   -2.393592131758    0.013142707911
              59 H      7.269107130778   -3.943309913068   -3.586203784489
              60 H      7.380588626719   -6.318378178353   -4.299315334520
              61 H      6.634039224802   -8.132009021903   -2.761543304662
              62 H      5.796457200237   -7.545189769980   -0.500210548782
              63 H      5.699596958688   -5.174571572618    0.213406456844
              64 H     10.900996561049    1.652356738033    1.593180706580
              65 H     13.334200998451    1.899655232886    2.017231443248
              66 H     14.978632402828    1.025315476076    0.379701196426
              67 H     14.173683044710   -0.087844674958   -1.687331901801
              68 H     11.741596653529   -0.323603359362   -2.112256541128
              69 H     10.663009906587    3.146545114029   -0.992993402328
              70 H      8.683572826160    4.894706050265   -1.583420608344
              71 H      4.881569668240    4.732911089077   -3.364463226963
              72 H      4.593786248248    7.125920631070   -3.977390253921
              73 H      5.512154734499    8.907129777191   -2.511694955393
              74 H      6.714791013631    8.284086250975   -0.438238896535
              75 H      7.006527611110    5.890934965984    0.164166198160
              76 H      1.905114877711    2.837594215034    0.419380908759
              77 C      6.624825342736    0.792107222182    2.210131222548
              78 O      7.173222583009    1.390635357352    2.973466355822
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     81 
    Coordinates:
               0 C     -0.914193938810   -0.142223785281    1.783359259828
               1 C     -0.706430480023    0.500206467992    0.566808673425
               2 C      0.581824883504    0.632597045494    0.053953177405
               3 C      1.684198354130    0.125655626099    0.750781421586
               4 C      1.463705453167   -0.523849757122    1.969353121402
               5 C      0.175205697747   -0.653631242038    2.482455719162
               6 C      3.062397452446    0.228173167724    0.208200189230
               7 C      3.621582402399    1.479619780278   -0.046798677872
               8 C      2.914679843458    2.726579634103    0.063749204197
               9 C      3.729400026741    3.684746742717   -0.459267451117
              10 C      4.962750445642    3.033203566660   -0.803702641525
              11 C      6.109056971437    3.728737322733   -1.198890870367
              12 C      7.369153821155    3.134215938499   -1.162628669625
              13 N      7.611852358416    1.819482780267   -0.843446897114
              14 C      8.973000560148    1.707389706422   -0.731983384346
              15 C      9.697043818206    0.527569194010   -0.521595505333
              16 C      9.087073153642   -0.721852921203   -0.631436084263
              17 C      9.788067624585   -1.975472476466   -0.651387804526
              18 C      8.874199586743   -2.924055918295   -1.001825323364
              19 C      7.600816876754   -2.263427085844   -1.090022817416
              20 N      7.746560061995   -0.916343411414   -0.861187553601
              21 C      6.402421996870   -2.964506378308   -1.241260802299
              22 C      5.184676188625   -2.375415927490   -0.922613821384
              23 C      3.941680401123   -3.087645529163   -0.809467601560
              24 C      3.044862126151   -2.216056641687   -0.276172508638
              25 C      3.721579366662   -0.954633742161   -0.139213488499
              26 N      5.023141442646   -1.066316085883   -0.542327557028
              27 C      6.464067831404   -4.397491965892   -1.630664904510
              28 C      6.972116064388   -4.751630659748   -2.883989257903
              29 C      7.043319518817   -6.089843218015   -3.268213126681
              30 C      6.611525976624   -7.095890840808   -2.403573636530
              31 C      6.115646353921   -6.754092498519   -1.150921536019
              32 C      6.043867577813   -5.415877762628   -0.765635252633
              33 C     11.160026140462    0.629890692339   -0.291286703286
              34 C     11.637220064068    1.280668134592    0.850548983537
              35 C     13.004252021425    1.415587625266    1.073559553705
              36 C     13.916689610837    0.906456093551    0.156673446066
              37 C     13.452628593763    0.263566034039   -0.986015030111
              38 C     12.085749346324    0.125819295165   -1.209071674456
              39 C      9.597365943704    2.972968578240   -1.015091600328
              40 C      8.604644700988    3.848607973378   -1.315086487370
              41 C      5.970128520262    5.166328525984   -1.547846770108
              42 C      5.257780099820    5.529498357561   -2.692855565415
              43 C      5.094440864192    6.871253998681   -3.029263684940
              44 C      5.633823638750    7.866459638063   -2.220940799054
              45 C      6.336483480424    7.513973589305   -1.074837106246
              46 C      6.506055469968    6.172289810399   -0.740610684983
              47 N      4.877091401992    1.690190355546   -0.554305421285
              48 H     -1.925051659706   -0.247005936960    2.183943238560
              49 H     -1.555754925762    0.894090322981    0.007819491988
              50 H      0.737017710884    1.117615488583   -0.908947938717
              51 H      2.316435550374   -0.923450534662    2.518974487538
              52 H      0.021342302102   -1.158629050191    3.435424648018
              53 H      3.542977271793    4.752817349212   -0.560238826269
              54 H     10.848708707721   -2.105097658210   -0.446680976025
              55 H      9.024353913794   -3.993096004402   -1.127198985918
              56 Ni     6.324776061941    0.378704126450   -0.694193841656
              57 H      3.788611555461   -4.127689196022   -1.090607494486
              58 H      1.998832246791   -2.386376885837   -0.043359048505
              59 H      7.306850024166   -3.965236474883   -3.564120289075
              60 H      7.435187813317   -6.348254784970   -4.250205470565
              61 H      6.665709741210   -8.146049970649   -2.704738062076
              62 H      5.785281102718   -7.536675217793   -0.463545244388
              63 H      5.669886376006   -5.157505034285    0.222595661591
              64 H     10.922921758054    1.681160385115    1.568909284418
              65 H     13.360514619825    1.923196548505    1.968941599810
              66 H     14.988353100937    1.016210969773    0.329881942289
              67 H     14.161297412904   -0.126783777940   -1.714423555186
              68 H     11.725247812626   -0.358169242247   -2.115266464094
              69 H     10.667146693963    3.145312403627   -1.023098956286
              70 H      8.689052522339    4.893814979920   -1.604206083915
              71 H      4.835912366550    4.746951084832   -3.322690967478
              72 H      4.543410467542    7.140766777103   -3.928200425705
              73 H      5.502649132572    8.919171322703   -2.481524060463
              74 H      6.751180427564    8.290737989471   -0.433163828990
              75 H      7.046252006498    5.897177724886    0.162783690853
              76 H      1.916672924659    2.843222829871    0.467858217898
              77 C      6.624087897106    0.801759360265    2.183513937118
              78 O      7.236988348541    1.407144278609    2.898894271904
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     82 
    Coordinates:
               0 C     -0.927365677841   -0.151708466000    1.754906036045
               1 C     -0.709768345606    0.514338164815    0.551141901715
               2 C      0.582214577055    0.649419104809    0.047421054570
               3 C      1.678606219732    0.121223067352    0.740735251643
               4 C      1.448205199123   -0.550867283627    1.946992111870
               5 C      0.155809298789   -0.683489585115    2.450863341770
               6 C      3.059605763785    0.225324540409    0.203491387951
               7 C      3.624426598057    1.479549505040   -0.034122803709
               8 C      2.921908693338    2.727836203646    0.098305126142
               9 C      3.734980329858    3.691385474318   -0.415550517764
              10 C      4.963249927127    3.041130662335   -0.782789319925
              11 C      6.108528600857    3.736933364583   -1.186304789503
              12 C      7.369600192210    3.139694408920   -1.166742804228
              13 N      7.611230229489    1.825712909952   -0.847404747761
              14 C      8.973295692457    1.709115917926   -0.741920076486
              15 C      9.694452044667    0.527856893168   -0.526785469121
              16 C      9.081672428243   -0.721703391780   -0.626747717160
              17 C      9.779463466231   -1.976894469124   -0.632658262937
              18 C      8.865699781786   -2.926334098519   -0.976104916289
              19 C      7.594337749427   -2.263482879756   -1.080913314247
              20 N      7.742470143487   -0.913512817692   -0.863397932356
              21 C      6.399174421017   -2.966883717575   -1.241370788498
              22 C      5.177787196356   -2.378092310323   -0.939061270638
              23 C      3.930479541119   -3.086440380451   -0.841069155584
              24 C      3.031217790332   -2.214494739832   -0.311539688392
              25 C      3.713141736315   -0.956764051882   -0.159522509038
              26 N      5.017912126774   -1.072280187519   -0.553488025412
              27 C      6.467549728470   -4.402032740660   -1.619723537569
              28 C      6.996654482825   -4.767222648641   -2.862298335092
              29 C      7.075665245114   -6.108995604000   -3.232885972334
              30 C      6.632073670789   -7.107192270494   -2.364875244031
              31 C      6.114849887402   -6.754270667077   -1.122714244614
              32 C      6.033944523734   -5.412620947923   -0.751454816136
              33 C     11.158833585167    0.628959497897   -0.301277531393
              34 C     11.643801991040    1.294264474240    0.831643389457
              35 C     13.013234607910    1.429559730100    1.046497171211
              36 C     13.920384156256    0.906801812536    0.130404745699
              37 C     13.448702925018    0.247559664418   -1.002738220208
              38 C     12.079662238341    0.108546327342   -1.217218020517
              39 C      9.600998421480    2.972007370642   -1.028344494387
              40 C      8.607525133677    3.849464418978   -1.329632685077
              41 C      5.968088437634    5.175196975965   -1.530234228472
              42 C      5.231194403061    5.542157808470   -2.661052090646
              43 C      5.069321963672    6.885056059431   -2.995646025594
              44 C      5.633991417775    7.878159245963   -2.198959488759
              45 C      6.360481413702    7.522213494072   -1.066442441111
              46 C      6.529103195655    6.179299774863   -0.734362269295
              47 N      4.877122073630    1.695397395215   -0.549856900275
              48 H     -1.941213690842   -0.258895459190    2.148135806804
              49 H     -1.554173307330    0.924323221661   -0.005695635225
              50 H      0.744986655302    1.152633113026   -0.906212608117
              51 H      2.295964774236   -0.967145665557    2.493981623822
              52 H     -0.006097190477   -1.206965534327    3.393901090355
              53 H      3.549552747140    4.761094155713   -0.496922039269
              54 H     10.837965701099   -2.108707665565   -0.421251526510
              55 H      9.015591130705   -3.997051259712   -1.089201726741
              56 Ni     6.321227063305    0.384460738383   -0.699645207003
              57 H      3.775269911296   -4.123628137238   -1.127739325449
              58 H      1.981401207516   -2.383169222961   -0.087420987871
              59 H      7.341495084960   -3.986977382012   -3.544610228236
              60 H      7.484011166519   -6.376674989057   -4.206648220902
              61 H      6.693653831667   -8.160017750731   -2.655058331320
              62 H      5.775255290406   -7.530616082678   -0.432730346421
              63 H      5.643490099480   -5.144814123735    0.229040830601
              64 H     10.934014029538    1.705292270583    1.549693874743
              65 H     13.375563527802    1.948179375735    1.935305645056
              66 H     14.993819874517    1.017445927447    0.297057990969
              67 H     14.153129838202   -0.154811911209   -1.730342301317
              68 H     11.713348913461   -0.388726337423   -2.116160443772
              69 H     10.673371756814    3.143268973524   -1.037624606464
              70 H      8.695265287261    4.893007324090   -1.620736671662
              71 H      4.790296603523    4.761718106234   -3.282628560717
              72 H      4.499985563352    7.156886490836   -3.884205400914
              73 H      5.504463285037    8.931928089266   -2.458437268101
              74 H      6.795320790551    8.297127221738   -0.433316519672
              75 H      7.087985043978    5.902379400169    0.159080752724
              76 H      1.927777144239    2.843066510354    0.514070341883
              77 C      6.618790478732    0.813236526579    2.129892012778
              78 O      7.285049161474    1.424585066639    2.798371122432
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     83 
    Coordinates:
               0 C     -0.960334071257   -0.150536479348    1.670179782766
               1 C     -0.729902472769    0.520758266169    0.468762206534
               2 C      0.568242257049    0.655717709460   -0.021649496357
               3 C      1.655430602037    0.120688927921    0.684004511163
               4 C      1.413587087107   -0.560751664802    1.886487950503
               5 C      0.114654741543   -0.691705518518    2.377455099689
               6 C      3.042953807280    0.224659992897    0.159718267649
               7 C      3.628811921453    1.474898204958   -0.043041128978
               8 C      2.938582753029    2.724990715702    0.124437282434
               9 C      3.761230610838    3.692671819725   -0.370471117022
              10 C      4.979390086761    3.038658187871   -0.765670398772
              11 C      6.115626782526    3.738666334025   -1.170413689340
              12 C      7.374762193368    3.139908148321   -1.175807936453
              13 N      7.622195970638    1.826744108785   -0.856531601072
              14 C      8.986813739161    1.712801823245   -0.772090778390
              15 C      9.706517367407    0.533573675246   -0.547064578088
              16 C      9.088419375973   -0.714177548136   -0.613860687975
              17 C      9.788927851401   -1.968645511285   -0.606300290272
              18 C      8.872604876624   -2.928047975843   -0.919489009877
              19 C      7.602698796928   -2.263322392326   -1.044519060046
              20 N      7.749923524785   -0.909335395822   -0.841413182500
              21 C      6.408107150673   -2.959356208622   -1.217912108060
              22 C      5.182706465899   -2.361049350721   -0.954364228061
              23 C      3.935606252743   -3.075009787307   -0.893411701102
              24 C      3.018439636064   -2.209834503465   -0.384572632772
              25 C      3.692090145974   -0.952940547407   -0.216947001009
              26 N      5.007842605259   -1.055268286747   -0.575597605485
              27 C      6.473455939419   -4.402659118118   -1.574310624491
              28 C      7.017953237084   -4.797842842383   -2.805459481905
              29 C      7.106824041532   -6.147645320922   -3.141999601222
              30 C      6.657402718549   -7.121208207333   -2.251272120921
              31 C      6.119669028542   -6.738619303442   -1.021130164679
              32 C      6.028541685113   -5.389518487985   -0.684147994097
              33 C     11.173395697567    0.630958451381   -0.346837634452
              34 C     11.677352008975    1.305209453219    0.772747928402
              35 C     13.051926354368    1.421928613669    0.968532517361
              36 C     13.943218341185    0.874515232938    0.043602235777
              37 C     13.450690761237    0.211403761127   -1.079273000247
              38 C     12.075941809628    0.091824033255   -1.275102322690
              39 C      9.606990425956    2.975558839794   -1.080127780273
              40 C      8.609033800386    3.851428162751   -1.365032704665
              41 C      5.968105773406    5.181611160411   -1.488859610111
              42 C      5.192171810758    5.571974414069   -2.590710118601
              43 C      5.012377681134    6.920179460866   -2.887503674899
              44 C      5.597893344312    7.896259123647   -2.082479893196
              45 C      6.365910227750    7.517959338676   -0.979238961823
              46 C      6.550308206579    6.169768768910   -0.683986281439
              47 N      4.883870982961    1.685413176289   -0.552921361582
              48 H     -1.978813552337   -0.257241777864    2.052655111238
              49 H     -1.567315064803    0.936494547566   -0.097037413936
              50 H      0.742929877395    1.165684262536   -0.971901804416
              51 H      2.255080258085   -0.983728667740    2.441710646981
              52 H     -0.058102085031   -1.219538590417    3.318785481018
              53 H      3.584122131856    4.764410411390   -0.419026836244
              54 H     10.848433345789   -2.098369599602   -0.409924441323
              55 H      9.027986891599   -4.002692214714   -1.018202685262
              56 Ni     6.333381896843    0.389051619163   -0.701815189026
              57 H      3.787040477958   -4.112722717057   -1.183944515815
              58 H      1.964784649245   -2.387555033138   -0.184897760866
              59 H      7.372652180966   -4.035145128366   -3.502925523418
              60 H      7.531148191721   -6.440081066393   -4.106817081994
              61 H      6.728983374893   -8.179199502919   -2.513901753005
              62 H      5.775099307319   -7.496288480847   -0.313785758814
              63 H      5.623232965191   -5.093620946490    0.287799292713
              64 H     10.980111200106    1.733592794651    1.498798637786
              65 H     13.429347880071    1.942972286669    1.850671035184
              66 H     15.021552880738    0.968343327164    0.196504537241
              67 H     14.142018593140   -0.211890150688   -1.813678465807
              68 H     11.694910528383   -0.415860045657   -2.163349233257
              69 H     10.675004083648    3.152128712198   -1.112519117463
              70 H      8.693604134945    4.894366523202   -1.668704885481
              71 H      4.729104055246    4.806766377984   -3.218363274647
              72 H      4.407232742548    7.208692393573   -3.752618447113
              73 H      5.451528824617    8.952983518134   -2.311323309757
              74 H      6.816624022716    8.276822296329   -0.336980522920
              75 H      7.135082743959    5.876750651619    0.192806613633
              76 H      1.945446717177    2.843887528902    0.555087398450
              77 C      6.595413505831    0.823963649669    2.093716940103
              78 O      7.275490305248    1.445079566352    2.755910106864
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     84 
    Coordinates:
               0 C     -0.959754786377   -0.166572383492    1.682387920200
               1 C     -0.725402167782    0.534813616476    0.495836859805
               2 C      0.573413289057    0.673228855310    0.007983206640
               3 C      1.657819992447    0.112043063083    0.701571984053
               4 C      1.411061826002   -0.593429394127    1.891607343346
               5 C      0.111784979699   -0.730042344516    2.378853835512
               6 C      3.044271656267    0.214691518915    0.174739980139
               7 C      3.629175982051    1.472597989085   -0.025393422201
               8 C      2.934595496750    2.721942403245    0.152788927783
               9 C      3.746411252480    3.698635384533   -0.329139262350
              10 C      4.963838334094    3.056071332825   -0.748591332467
              11 C      6.104715838187    3.753791611133   -1.164606672921
              12 C      7.366633474046    3.150442878990   -1.179572561534
              13 N      7.613451098800    1.837226725880   -0.862749798984
              14 C      8.976824840858    1.721847446848   -0.770494806946
              15 C      9.686032626395    0.540718240026   -0.545700911112
              16 C      9.069883835927   -0.710013281290   -0.616063321221
              17 C      9.782431736421   -1.958093063915   -0.607588089137
              18 C      8.880408607138   -2.925461656115   -0.908996140005
              19 C      7.603547838635   -2.277158046267   -1.050243180950
              20 N      7.732046062142   -0.924841746089   -0.852923989130
              21 C      6.407404737461   -2.980558193495   -1.235868649967
              22 C      5.168189124875   -2.382910188978   -0.982156942886
              23 C      3.914568867282   -3.090975060333   -0.916885581497
              24 C      2.998524339292   -2.221120617270   -0.408737416777
              25 C      3.681526759639   -0.967183173016   -0.221265602110
              26 N      4.994587371124   -1.077521469033   -0.596217368596
              27 C      6.485291018417   -4.421659009395   -1.584883172021
              28 C      7.054928134621   -4.818570868697   -2.805186946826
              29 C      7.147157184965   -6.170262078280   -3.137508180450
              30 C      6.679829331040   -7.144116901366   -2.251912486300
              31 C      6.122480423577   -6.759311015633   -1.029878512352
              32 C      6.026397434050   -5.408295836855   -0.697429149031
              33 C     11.154648988456    0.638513261086   -0.344353116400
              34 C     11.662924972009    1.310722872146    0.778474472233
              35 C     13.038897272800    1.429727163296    0.970094114253
              36 C     13.926707522432    0.884654318201    0.040517154202
              37 C     13.430606400699    0.217908921207   -1.082511186771
              38 C     12.055265531714    0.094559843503   -1.273846359519
              39 C      9.607830196528    2.980664691678   -1.058541955556
              40 C      8.607602542128    3.856509527568   -1.364484103756
              41 C      5.965159393088    5.196553051926   -1.487939792023
              42 C      5.165499063384    5.589907908851   -2.571168001620
              43 C      5.015240361794    6.940372838286   -2.886205913068
              44 C      5.654302812779    7.917060016891   -2.117638739478
              45 C      6.443549248522    7.536334718000   -1.031679871486
              46 C      6.599690466672    6.186115644164   -0.718775214239
              47 N      4.880607916246    1.704043986041   -0.553871096438
              48 H     -1.978789980270   -0.277444918247    2.062413965519
              49 H     -1.560915521410    0.970076140435   -0.061204219125
              50 H      0.751090215107    1.205994666862   -0.932211595776
              51 H      2.249993729063   -1.036938645323    2.437499906832
              52 H     -0.064124840213   -1.281946428097    3.308798559039
              53 H      3.558121738103    4.769966576247   -0.361953822994
              54 H     10.843948312054   -2.078247237910   -0.398592276067
              55 H      9.052767680190   -3.994178925856   -0.992306315795
              56 Ni     6.307613040212    0.402272088393   -0.719878400484
              57 H      3.756906017020   -4.125420383099   -1.209293077984
              58 H      1.941788680886   -2.397954947412   -0.209393269783
              59 H      7.421067815878   -4.056851093558   -3.499874212789
              60 H      7.587452731675   -6.464805637770   -4.094936342026
              61 H      6.754539262888   -8.204070557335   -2.512090010318
              62 H      5.765149325677   -7.516744540687   -0.326178143257
              63 H      5.605754132827   -5.110922413223    0.267431272713
              64 H     10.967796818070    1.736836210700    1.507536710660
              65 H     13.419686162586    1.950672426769    1.853521179244
              66 H     15.005380660519    0.980529275669    0.189761440525
              67 H     14.119678960302   -0.204985860706   -1.819253952434
              68 H     11.670617214941   -0.416219548717   -2.161059755829
              69 H     10.685254301055    3.158656586463   -1.065933689380
              70 H      8.703283394190    4.896676135798   -1.661387668551
              71 H      4.667114937092    4.826410825510   -3.176155582547
              72 H      4.396988171779    7.230079460200   -3.739112126202
              73 H      5.534821888909    8.976243576045   -2.363704207040
              74 H      6.938538976941    8.295603627598   -0.417851797711
              75 H      7.205653224673    5.892848792087    0.141723170522
              76 H      1.945562234136    2.834885283071    0.589018424602
              77 C      6.554804120568    0.855703703156    2.073673691989
              78 O      7.191928365713    1.500984261903    2.754279194403
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     85 
    Coordinates:
               0 C     -0.951807109428   -0.164519109177    1.701548440320
               1 C     -0.721542604182    0.534161910497    0.513818952798
               2 C      0.575471506120    0.671566100539    0.021183911086
               3 C      1.662546165042    0.112073629634    0.710737713692
               4 C      1.419894016899   -0.591784285096    1.901391865020
               5 C      0.122384849412   -0.727011439669    2.393714646818
               6 C      3.047070488970    0.215879825623    0.180633264295
               7 C      3.628212078098    1.473524811816   -0.023466088349
               8 C      2.933827958306    2.723245818355    0.150785820786
               9 C      3.745623346085    3.697604798802   -0.337985267957
              10 C      4.963899895464    3.053105256567   -0.752043015634
              11 C      6.105664251417    3.750740832850   -1.168375379860
              12 C      7.368184754761    3.148933611090   -1.177685520410
              13 N      7.612576054415    1.836367570371   -0.857599810842
              14 C      8.976290496711    1.717769815667   -0.763122286355
              15 C      9.687450500869    0.535675984432   -0.536614863552
              16 C      9.069705887154   -0.714669825763   -0.612435117162
              17 C      9.774790320607   -1.965945181546   -0.604115568635
              18 C      8.867705688932   -2.926329870941   -0.916363410744
              19 C      7.593939488167   -2.271047258331   -1.054744480049
              20 N      7.731520263280   -0.917735868256   -0.853064979766
              21 C      6.401621694926   -2.976414691710   -1.238388436137
              22 C      5.167169685248   -2.383107888300   -0.976917760222
              23 C      3.913713480717   -3.090065873946   -0.907987876667
              24 C      3.001500524356   -2.219977609956   -0.394773129909
              25 C      3.685960308589   -0.966654005426   -0.211277482012
              26 N      4.998375568895   -1.079985680857   -0.588090191476
              27 C      6.481157062065   -4.415736478852   -1.594485676729
              28 C      7.048211879868   -4.804661774091   -2.817465932606
              29 C      7.141882901865   -6.153970265841   -3.157963096712
              30 C      6.677634193463   -7.133939329246   -2.278325656550
              31 C      6.122334138048   -6.757187443510   -1.054164370481
              32 C      6.025395771592   -5.408466010988   -0.713299540513
              33 C     11.155438610147    0.633261945319   -0.329928539506
              34 C     11.658974932081    1.310829589239    0.791263080940
              35 C     13.033556813462    1.433186093415    0.987654505279
              36 C     13.925508141545    0.885536684083    0.064824170796
              37 C     13.434486029563    0.213262955324   -1.056291060166
              38 C     12.060447794547    0.086970671328   -1.252603283628
              39 C      9.607436313512    2.976454203368   -1.054354400769
              40 C      8.609602409291    3.853496217909   -1.360253706919
              41 C      5.964690520962    5.192345160594   -1.497036260669
              42 C      5.173185251626    5.578793439729   -2.588347711343
              43 C      5.018472350524    6.927305871984   -2.908122906473
              44 C      5.644830803803    7.908478571178   -2.136189805966
              45 C      6.426043435107    7.534440162394   -1.042461064696
              46 C      6.586877517569    6.186095779368   -0.724912655501
              47 N      4.878153044216    1.701814516322   -0.551755795565
              48 H     -1.969514744492   -0.274081443458    2.085651627429
              49 H     -1.559068943854    0.968464444800   -0.039982626206
              50 H      0.749564391813    1.202367716008   -0.919729020358
              51 H      2.260854047107   -1.033306273301    2.444531977328
              52 H     -0.050255289569   -1.276636941006    3.324443928909
              53 H      3.558965220136    4.769156328080   -0.377551607623
              54 H     10.834786279881   -2.092203507196   -0.389894144865
              55 H      9.032088484906   -3.996100045251   -1.003219675839
              56 Ni     6.312022560241    0.400954754237   -0.714030300840
              57 H      3.755397783798   -4.124008638863   -1.202130091389
              58 H      1.945482908972   -2.393927929041   -0.192618916042
              59 H      7.411748916864   -4.038261682830   -3.507659279246
              60 H      7.580528542743   -6.441974626235   -4.117109643110
              61 H      6.752890155017   -8.192112970071   -2.545015186437
              62 H      5.766982645599   -7.519423214615   -0.355157489236
              63 H      5.606077666229   -5.118104800954    0.253188147034
              64 H     10.960660055807    1.739434601891    1.514879822414
              65 H     13.410423868636    1.959436424329    1.868952611333
              66 H     15.003053610604    0.984486162387    0.217600511660
              67 H     14.126862733794   -0.211006872784   -1.788076863463
              68 H     11.679931056035   -0.426417544133   -2.139531453403
              69 H     10.684130519189    3.151875399634   -1.063388226997
              70 H      8.704759874399    4.893563058626   -1.657697054925
              71 H      4.684459625651    4.810901759312   -3.194676990115
              72 H      4.406433878658    7.212135726849   -3.767039387966
              73 H      5.521551860074    8.966206585329   -2.385442916785
              74 H      6.910599376338    8.297850364139   -0.426482343233
              75 H      7.186387280962    5.897522674500    0.141446684314
              76 H      1.945234090324    2.837074351245    0.586432622203
              77 C      6.556695966494    0.870955988317    2.067438280715
              78 O      7.266277102954    1.512780213760    2.674456763440
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     86 
    Coordinates:
               0 C     -0.934739387530   -0.145626037419    1.745407071645
               1 C     -0.717611858081    0.525144695807    0.541359814895
               2 C      0.574054176748    0.656437182383    0.034388485745
               3 C      1.670112638425    0.119033710862    0.725158031496
               4 C      1.440455112819   -0.559329392293    1.931032287885
               5 C      0.148176427221   -0.687366844591    2.438454264679
               6 C      3.050577527293    0.220734142167    0.184952478069
               7 C      3.625293702506    1.472980687398   -0.039354411416
               8 C      2.928690668448    2.722984467331    0.113234824198
               9 C      3.742491509334    3.689071504786   -0.392538360441
              10 C      4.965355841352    3.038848607744   -0.781755462778
              11 C      6.108464618624    3.735005106672   -1.188567166618
              12 C      7.368850521628    3.136257172754   -1.181014476829
              13 N      7.613578669248    1.823555161652   -0.859791773289
              14 C      8.976310001117    1.709260283755   -0.757238047931
              15 C      9.693436535972    0.529194491408   -0.532379876030
              16 C      9.079621609925   -0.721334245395   -0.620204748912
              17 C      9.784446921643   -1.973987267420   -0.626796201354
              18 C      8.874257169942   -2.930618693374   -0.957977626990
              19 C      7.600491719437   -2.271600167486   -1.069650271239
              20 N      7.740336715664   -0.922681777163   -0.854645125577
              21 C      6.404212729821   -2.970444878915   -1.236892964930
              22 C      5.177236927343   -2.375960212078   -0.954420042460
              23 C      3.929531678169   -3.087543503155   -0.868394564036
              24 C      3.020378774697   -2.219053640405   -0.347914746568
              25 C      3.698942354259   -0.960889459491   -0.188351536293
              26 N      5.007916801422   -1.069135371442   -0.572719358546
              27 C      6.473114844257   -4.406528777083   -1.609471936807
              28 C      7.013781945376   -4.780242864748   -2.847959537067
              29 C      7.098376493779   -6.123741649789   -3.208717715275
              30 C      6.649487452103   -7.113968776729   -2.334895071829
              31 C      6.119464348596   -6.752712845065   -1.096442159499
              32 C      6.032190136407   -5.409665410791   -0.735251595648
              33 C     11.159684706511    0.630583214755   -0.312130462700
              34 C     11.647365588304    1.298998879651    0.821670635049
              35 C     13.018732337163    1.426798337645    1.035905111800
              36 C     13.923843651492    0.894767084220    0.117466897865
              37 C     13.448774800661    0.234099241067   -1.017398446184
              38 C     12.077710423941    0.102563693264   -1.231428615539
              39 C      9.604185095726    2.970891776528   -1.047007441649
              40 C      8.607664103992    3.845529570205   -1.352737658166
              41 C      5.967471832384    5.175546541434   -1.521894588001
              42 C      5.203268887482    5.555268357601   -2.635478462350
              43 C      5.040513968416    6.901515993747   -2.956835348840
              44 C      5.631249830477    7.885991518842   -2.163980010335
              45 C      6.385164463544    7.518107953096   -1.048142588203
              46 C      6.553906436534    6.171925087939   -0.729039699908
              47 N      4.878852117069    1.689991280249   -0.558689652718
              48 H     -1.948347568806   -0.249485805477    2.141319910588
              49 H     -1.561773490807    0.942289736205   -0.013320759196
              50 H      0.736994266452    1.164690846281   -0.918856021592
              51 H      2.288132379965   -0.982782486295    2.475807174382
              52 H     -0.013755616106   -1.214737882782    3.381701921222
              53 H      3.558905083108    4.759444792734   -0.453319925916
              54 H     10.844421852743   -2.100518858208   -0.422472989757
              55 H      9.032477526661   -4.001639776908   -1.067251278619
              56 Ni     6.321699369944    0.388075567134   -0.712148617560
              57 H      3.776482888575   -4.124741646708   -1.153845265781
              58 H      1.968294410082   -2.394134087642   -0.131231098246
              59 H      7.365023343349   -4.005767032784   -3.533915156969
              60 H      7.517106086273   -6.398944457007   -4.179477334965
              61 H      6.716701318581   -8.167573883025   -2.617226398276
              62 H      5.775854141174   -7.523155630127   -0.402012040060
              63 H      5.632579473880   -5.133254889161    0.242892540486
              64 H     10.938476420893    1.715758604922    1.541510436820
              65 H     13.383223615963    1.945658843503    1.926925721187
              66 H     14.999224804360    0.997717180936    0.284149508542
              67 H     14.152048097424   -0.176749699897   -1.746016960324
              68 H     11.709342948351   -0.400079610809   -2.129974067196
              69 H     10.678042133037    3.145084249191   -1.055380456900
              70 H      8.697214143633    4.887398429930   -1.648478865342
              71 H      4.740557678801    4.783030135684   -3.255240346597
              72 H      4.448848051657    7.182086815777   -3.832484315717
              73 H      5.500894013041    8.941970367820   -2.413260703702
              74 H      6.840654784959    8.285223120485   -0.416657180826
              75 H      7.131753165910    5.886650806068    0.154030285012
              76 H      1.936970273826    2.839761993183    0.542499804763
              77 C      6.570233026796    0.861773749575    2.122481430229
              78 O      7.248128804622    1.509608577276    2.755462899943
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     87 
    Coordinates:
               0 C     -0.941410662182   -0.147441764016    1.724529823809
               1 C     -0.722733559980    0.519243604144    0.518222483788
               2 C      0.569903652456    0.650877333728    0.013874589328
               3 C      1.664209413954    0.117677095862    0.710095439367
               4 C      1.433377443055   -0.557057738039    1.917971966274
               5 C      0.140203837841   -0.685588063614    2.422514178842
               6 C      3.046059917829    0.219777945139    0.174090790482
               7 C      3.623269017905    1.472339376428   -0.045460089633
               8 C      2.926846271081    2.721964493600    0.107977900628
               9 C      3.743485416401    3.689722581134   -0.391208685555
              10 C      4.966653420945    3.039809267129   -0.778029879659
              11 C      6.108766733062    3.738225602664   -1.181523624823
              12 C      7.369657314757    3.139639972556   -1.174832847204
              13 N      7.615667895869    1.826236656592   -0.855136781901
              14 C      8.978751897522    1.711667456722   -0.758190557898
              15 C      9.695524471558    0.531504149660   -0.537023842545
              16 C      9.080534714897   -0.718306479486   -0.619838712461
              17 C      9.785983007894   -1.969654298027   -0.627729117523
              18 C      8.875173395132   -2.927582877804   -0.948470047621
              19 C      7.600702108656   -2.270070214338   -1.060619039004
              20 N      7.741147955908   -0.919301774485   -0.847964503478
              21 C      6.406041533924   -2.972050240103   -1.227006840338
              22 C      5.178385883524   -2.377982819774   -0.949484903288
              23 C      3.931235254049   -3.090736659119   -0.868038564325
              24 C      3.018540307783   -2.221368109598   -0.356173046447
              25 C      3.694879909969   -0.962896002939   -0.195809900408
              26 N      5.006065745722   -1.070926442317   -0.572265092873
              27 C      6.476199556602   -4.409855229939   -1.595513170503
              28 C      7.012899455164   -4.787230275508   -2.834806581793
              29 C      7.099307683843   -6.132400500170   -3.190431779470
              30 C      6.656580809054   -7.120036411103   -2.310310528214
              31 C      6.129927827364   -6.755211987902   -1.071077239375
              32 C      6.040584709625   -5.410544896959   -0.715009697476
              33 C     11.161926676441    0.630868167341   -0.323974520246
              34 C     11.655071482155    1.295164959461    0.807549807973
              35 C     13.027342541357    1.416329491940    1.015970971990
              36 C     13.926972175640    0.881404215992    0.093699782576
              37 C     13.445940199297    0.225364601072   -1.038979117950
              38 C     12.073840631503    0.100873985640   -1.247544921542
              39 C      9.604711647380    2.974321158652   -1.048350229989
              40 C      8.607066264389    3.849626995847   -1.351454962829
              41 C      5.967524797973    5.180335146152   -1.509746165848
              42 C      5.201791873042    5.566277400391   -2.618034838208
              43 C      5.038141211265    6.914463172842   -2.930525375204
              44 C      5.630069943272    7.894998988539   -2.134783984552
              45 C      6.386397725676    7.521045006226   -1.024794474788
              46 C      6.555152155284    6.172972355012   -0.713779256563
              47 N      4.877934200326    1.689815388913   -0.559072760135
              48 H     -1.955645377767   -0.251592334117    2.118258993536
              49 H     -1.565985106415    0.933481956388   -0.040158646907
              50 H      0.734881078045    1.157080616272   -0.940510345332
              51 H      2.280253273464   -0.977910299089    2.466153670832
              52 H     -0.023163010432   -1.209913517618    3.367610044840
              53 H      3.559675524909    4.760395072189   -0.449546888645
              54 H     10.846917913973   -2.095877310423   -0.430413600600
              55 H      9.035556607075   -3.998245278321   -1.055050382616
              56 Ni     6.323636590372    0.390827700740   -0.706833299867
              57 H      3.778562678693   -4.128868265516   -1.152269438018
              58 H      1.966172716573   -2.397905405083   -0.146077056620
              59 H      7.359876215891   -4.014538658609   -3.525393054875
              60 H      7.515248000563   -6.410582706915   -4.161867315651
              61 H      6.725735374270   -8.174781983227   -2.588561893999
              62 H      5.791366293230   -7.523651163243   -0.371829377215
              63 H      5.643920412368   -5.130304234702    0.263455105511
              64 H     10.950331898387    1.713523255699    1.530471740794
              65 H     13.396233950257    1.931564760253    1.905556278105
              66 H     15.003159237129    0.978456802255    0.256034899267
              67 H     14.144765113542   -0.188109489598   -1.770346845789
              68 H     11.701266561399   -0.400040871763   -2.143495772326
              69 H     10.677176872568    3.150209140656   -1.061722360736
              70 H      8.696188661809    4.892083074549   -1.650231512167
              71 H      4.737097351325    4.797961540088   -3.240464415737
              72 H      4.443964771245    7.199617953438   -3.801432571827
              73 H      5.498600715319    8.952243951961   -2.377406825207
              74 H      6.843199587260    8.284184082725   -0.390732379701
              75 H      7.133762892027    5.883423366674    0.165735281090
              76 H      1.933410640354    2.839434191235    0.532490898785
              77 C      6.548340126565    0.881695332635    2.112284192534
              78 O      7.255267569814    1.531146936326    2.709924825153
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     88 
    Coordinates:
               0 C     -0.938167025525   -0.139484502910    1.733984493129
               1 C     -0.722727230065    0.521875470853    0.524135051724
               2 C      0.568307246786    0.648157469407    0.014151007925
               3 C      1.664185038130    0.115336435266    0.708672674536
               4 C      1.436613586512   -0.554485008515    1.919759242685
               5 C      0.145076967109   -0.677940075650    2.429767201893
               6 C      3.044718151756    0.216366309510    0.170202393477
               7 C      3.621746693641    1.468914563876   -0.052369746535
               8 C      2.924061117618    2.718449592299    0.097717292639
               9 C      3.740997146873    3.686534180455   -0.398689485088
              10 C      4.965353809008    3.037226979384   -0.783728785263
              11 C      6.108470446590    3.736498881643   -1.184527058414
              12 C      7.369728947647    3.137980060179   -1.175512269264
              13 N      7.615800279524    1.824255970555   -0.857245657386
              14 C      8.979122828103    1.710000638020   -0.756607175024
              15 C      9.695852262195    0.529726960574   -0.535838414392
              16 C      9.081435057460   -0.720947300691   -0.621876377445
              17 C      9.788627648513   -1.971385929956   -0.634637992032
              18 C      8.878144258453   -2.928969084277   -0.955447336168
              19 C      7.602071765777   -2.273040164161   -1.062779692499
              20 N      7.741473682587   -0.923008014029   -0.847453777663
              21 C      6.407998925303   -2.976372070788   -1.224187400645
              22 C      5.180229074044   -2.382851892195   -0.944857296519
              23 C      3.934210446012   -3.097412996536   -0.858573115086
              24 C      3.019780219869   -2.227240536616   -0.351391903499
              25 C      3.694691226424   -0.967423692432   -0.195441265892
              26 N      5.006274646888   -1.074533235091   -0.572714923459
              27 C      6.478357733599   -4.413481094001   -1.594275664010
              28 C      7.007080099789   -4.787885842272   -2.837642294512
              29 C      7.090966194114   -6.132313197078   -3.197187711696
              30 C      6.653304087494   -7.122125807675   -2.317001937906
              31 C      6.135253273743   -6.760184478356   -1.073483506662
              32 C      6.048771567562   -5.416120704396   -0.713279949146
              33 C     11.162339732035    0.629932909659   -0.320935666482
              34 C     11.653043240797    1.289959502237    0.814248200497
              35 C     13.024910780833    1.412148916780    1.024739001020
              36 C     13.926106633108    0.882133216456    0.100977645760
              37 C     13.447329709762    0.230583594496   -1.035277614068
              38 C     12.075621897831    0.105519519064   -1.246236381959
              39 C      9.605683421558    2.973181996893   -1.043043297034
              40 C      8.608462560316    3.848309829730   -1.346164733777
              41 C      5.967909300113    5.179123813257   -1.510733179693
              42 C      5.205210159786    5.567551271077   -2.621423552975
              43 C      5.041830168866    6.916268502744   -2.931312874037
              44 C      5.631086359306    7.894951686844   -2.130593034287
              45 C      6.384728273477    7.518615726667   -1.018501969612
              46 C      6.553675112342    6.170070818299   -0.710367300253
              47 N      4.877578139128    1.687271208226   -0.564602810382
              48 H     -1.951200027952   -0.238873325540    2.132598747826
              49 H     -1.567381278300    0.936613141561   -0.032388098340
              50 H      0.730830644829    1.151352388996   -0.942153669838
              51 H      2.284866000929   -0.974598233820    2.466719024817
              52 H     -0.015792804169   -1.197870449595    3.377691461216
              53 H      3.556523998421    4.757163461712   -0.457034064989
              54 H     10.851280362468   -2.096515144194   -0.438104983681
              55 H      9.039906899973   -3.998378456070   -1.063306557064
              56 Ni     6.324650681176    0.390529583153   -0.709601428271
              57 H      3.782633590164   -4.136930259738   -1.138632072087
              58 H      1.967748432140   -2.404804824433   -0.140974352831
              59 H      7.349584939436   -4.013467405492   -3.528542714420
              60 H      7.500201831630   -6.408220803467   -4.171956305223
              61 H      6.719781473874   -8.176406070985   -2.598711915126
              62 H      5.800548128857   -7.530460749724   -0.374296552007
              63 H      5.657894355475   -5.138190534169    0.268043130709
              64 H     10.946653735359    1.704788225149    1.537749566932
              65 H     13.391993173985    1.924255158739    1.916945252791
              66 H     15.001992530737    0.979683880293    0.264760629191
              67 H     14.147542160266   -0.178778966018   -1.767684095413
              68 H     11.704734822662   -0.391898463970   -2.144989960534
              69 H     10.678940597080    3.149379041991   -1.052439685312
              70 H      8.698834092658    4.890908732231   -1.641120894549
              71 H      4.742621447716    4.800968243875   -3.247889215055
              72 H      4.449892353358    7.203191163404   -3.804078558520
              73 H      5.499623820223    8.952522986516   -2.371017576566
              74 H      6.839450837607    8.280209822994   -0.380485392865
              75 H      7.129983742192    5.878847411460    0.170951468151
              76 H      1.929791715577    2.835794067451    0.519914778751
              77 C      6.514343258097    0.918049873251    2.106055011776
              78 O      7.250279820735    1.582708107613    2.648701966009
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     89 
    Coordinates:
               0 C     -0.920881479250   -0.137488849677    1.774296596705
               1 C     -0.718861389736    0.514165624706    0.556737073107
               2 C      0.566379989728    0.639186738889    0.033234704398
               3 C      1.669985372917    0.114803089925    0.722092832058
               4 C      1.455458188550   -0.546522068424    1.940151283970
               5 C      0.169843060380   -0.668181415385    2.463920736495
               6 C      3.045780409880    0.214931828565    0.172439872180
               7 C      3.620615703910    1.466657149238   -0.059159858884
               8 C      2.922860924345    2.716145813643    0.089402905573
               9 C      3.738102602704    3.682424751456   -0.414322330811
              10 C      4.963051288542    3.032480874465   -0.797801653992
              11 C      6.107667081551    3.731182046718   -1.199133869293
              12 C      7.368915606461    3.133260535585   -1.186087695190
              13 N      7.614157555124    1.819987132230   -0.866274863320
              14 C      8.976357734196    1.707019544478   -0.754031448692
              15 C      9.692564314758    0.526731709598   -0.529614875398
              16 C      9.080753339605   -0.725345806395   -0.624066719802
              17 C      9.789919586084   -1.974913549970   -0.648510595441
              18 C      8.880553045692   -2.930993670007   -0.978493748452
              19 C      7.603233879257   -2.276072037248   -1.075010963906
              20 N      7.741091202781   -0.928740700918   -0.851132567235
              21 C      6.408025260815   -2.979539187998   -1.228779470272
              22 C      5.181426637423   -2.386513827659   -0.938955639400
              23 C      3.937628346532   -3.103028394029   -0.841567805379
              24 C      3.023995493935   -2.231930884699   -0.333433731926
              25 C      3.697391006256   -0.970197999494   -0.187057861277
              26 N      5.007342429452   -1.076350210726   -0.569702102885
              27 C      6.476411968203   -4.413672273602   -1.608014824126
              28 C      6.991559570791   -4.777103209208   -2.860777393498
              29 C      7.072403346915   -6.117674954865   -3.232665186366
              30 C      6.645266594374   -7.114604364348   -2.355481279133
              31 C      6.141460577814   -6.763722112010   -1.102491412474
              32 C      6.057618727528   -5.423488522778   -0.730067698296
              33 C     11.157099095981    0.629194362837   -0.300950303718
              34 C     11.635456214213    1.286031516199    0.842530710838
              35 C     13.005321838689    1.408501542000    1.067986268731
              36 C     13.916420832025    0.881860307024    0.151007212518
              37 C     13.449977412255    0.233929299265   -0.993439619103
              38 C     12.080293780646    0.108641686370   -1.219439005954
              39 C      9.604483545703    2.970768661449   -1.033758272126
              40 C      8.608078478647    3.844085411002   -1.350755909757
              41 C      5.968468248773    5.173378914491   -1.527692171240
              42 C      5.206413865117    5.561652275341   -2.638368179560
              43 C      5.046161089054    6.910494962314   -2.951005616319
              44 C      5.638511054682    7.889642141548   -2.153259151241
              45 C      6.391414241133    7.513402842766   -1.041117973164
              46 C      6.556911177184    6.164760664979   -0.729981285778
              47 N      4.876750775658    1.684140588949   -0.574007600014
              48 H     -1.929300596956   -0.235604492354    2.183736232761
              49 H     -1.569535465383    0.921575214702    0.004423925130
              50 H      0.718086314635    1.133476241215   -0.929591460420
              51 H      2.309704824666   -0.960755571800    2.482185326028
              52 H      0.019570076093   -1.181112190113    3.417577655062
              53 H      3.553130044202    4.752334741571   -0.475081346971
              54 H     10.852615220703   -2.099736410601   -0.456515810141
              55 H      9.043406480192   -3.999723663971   -1.098231012905
              56 Ni     6.325530099146    0.389093648776   -0.717218768866
              57 H      3.786318926763   -4.143867210162   -1.115928010505
              58 H      1.973350292878   -2.410566545501   -0.116272303229
              59 H      7.325216687540   -3.997135871320   -3.549506557874
              60 H      7.470513182083   -6.384784752943   -4.214840559467
              61 H      6.709158562230   -8.165785865228   -2.646863616231
              62 H      5.815569451282   -7.539695343786   -0.405639476494
              63 H      5.678138054756   -5.154742036075    0.258615936581
              64 H     10.921110410313    1.697317818895    1.560709765614
              65 H     13.362833854290    1.917919852138    1.966446186902
              66 H     14.990957164896    0.978877283366    0.326454845754
              67 H     14.158332597876   -0.172851945863   -1.720278204094
              68 H     11.719091919616   -0.385934337164   -2.124531934986
              69 H     10.678367788651    3.147505820427   -1.032818245485
              70 H      8.699981345487    4.886211421921   -1.646900475887
              71 H      4.741841322226    4.794863196170   -3.262944848720
              72 H      4.454970448898    7.197179474402   -3.823815392397
              73 H      5.510093516456    8.947366160592   -2.396283189257
              74 H      6.849104978046    8.275367744512   -0.405519906101
              75 H      7.133577043722    5.873866428406    0.150880120596
              76 H      1.929385412749    2.835020340761    0.515735312022
              77 C      6.466434735195    0.977092633650    2.101237690866
              78 O      7.244686679474    1.655162238793    2.560522609558
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     90 
    Coordinates:
               0 C     -0.908682145323   -0.117530685754    1.801581249422
               1 C     -0.716815306874    0.511246451644    0.571213092609
               2 C      0.564180564536    0.626992201737    0.034564405266
               3 C      1.673408083003    0.115699012872    0.723551274423
               4 C      1.468957584902   -0.522945606919    1.954504780345
               5 C      0.187676996235   -0.635172657377    2.491278910694
               6 C      3.046492437653    0.210825783696    0.165904352410
               7 C      3.620075522808    1.460167534686   -0.079756700206
               8 C      2.919301207416    2.708903970487    0.055167009968
               9 C      3.735365825765    3.674607428012   -0.448495293564
              10 C      4.962883142689    3.024647082301   -0.821377344402
              11 C      6.108028750533    3.724239777792   -1.213345540049
              12 C      7.368578171386    3.126865456139   -1.195069880653
              13 N      7.614474983898    1.812140486796   -0.882841947691
              14 C      8.975493854537    1.703570810442   -0.759404709213
              15 C      9.692876792888    0.525114067093   -0.537664210392
              16 C      9.085837923150   -0.727515083290   -0.639814516749
              17 C      9.800770244646   -1.973933748477   -0.674126133772
              18 C      8.893628722850   -2.931717051330   -1.006235261820
              19 C      7.612827264084   -2.281841537854   -1.089981628869
              20 N      7.746212644631   -0.936976929534   -0.861307080016
              21 C      6.415148201885   -2.985987287415   -1.227992187390
              22 C      5.189365640595   -2.392835591910   -0.924858189351
              23 C      3.950387703669   -3.114292524516   -0.810451036825
              24 C      3.034335179446   -2.242111997778   -0.307051335738
              25 C      3.702260746802   -0.976315090060   -0.179261899630
              26 N      5.011094584715   -1.078529004231   -0.566878388359
              27 C      6.478410041234   -4.419447640249   -1.611256644360
              28 C      6.966899759884   -4.776981897381   -2.875964185769
              29 C      7.039299631301   -6.115511110185   -3.256050794012
              30 C      6.630477175932   -7.116065758578   -2.374992070189
              31 C      6.153836692820   -6.771106794520   -1.110126715599
              32 C      6.078122669798   -5.432782175621   -0.729519476975
              33 C     11.155489619821    0.629692875755   -0.295113220600
              34 C     11.621550907591    1.271877437518    0.861355055364
              35 C     12.989542611479    1.393199286517    1.101634966984
              36 C     13.910257224266    0.879891285113    0.186697828588
              37 C     13.455896362913    0.246761135414   -0.970505541270
              38 C     12.088136419619    0.122586496345   -1.211417752927
              39 C      9.603290730227    2.970137583665   -1.024307931770
              40 C      8.607462200216    3.841682054774   -1.345068123717
              41 C      5.969690733417    5.167661098994   -1.535379807688
              42 C      5.217737554123    5.562188767065   -2.651615333870
              43 C      5.055838688529    6.912516906917   -2.955376136300
              44 C      5.635899747179    7.886993658388   -2.142790375104
              45 C      6.378343679836    7.504376351875   -1.024778080949
              46 C      6.545167068647    6.154227632878   -0.722359475223
              47 N      4.878572933812    1.676712614964   -0.590850589799
              48 H     -1.913737295747   -0.207255839897    2.221899404395
              49 H     -1.572193556165    0.909168985442    0.019419097088
              50 H      0.707900655173    1.105355256650   -0.936941407691
              51 H      2.327652400724   -0.925722113049    2.497056508655
              52 H      0.045481860783   -1.129587428292    3.455166106174
              53 H      3.549295999015    4.744107892884   -0.516030956158
              54 H     10.865362922153   -2.094768620380   -0.489605244245
              55 H      9.060277628244   -3.998598355275   -1.133760454833
              56 Ni     6.329028046068    0.383036913724   -0.732139256836
              57 H      3.803229724093   -4.158780465366   -1.070964538024
              58 H      1.985647143973   -2.423648488494   -0.080223867031
              59 H      7.285649117514   -3.993847659826   -3.567697783816
              60 H      7.415888391293   -6.377735867328   -4.247814200437
              61 H      6.687278492805   -8.165672544894   -2.672808722972
              62 H      5.842615450143   -7.550136007013   -0.410489118467
              63 H      5.719281120961   -5.168896566017    0.268053525769
              64 H     10.899301131755    1.672575044858    1.577723495558
              65 H     13.337792655206    1.890936664975    2.010089196376
              66 H     14.983314092193    0.975676269335    0.373534028899
              67 H     14.171970188192   -0.149751664658   -1.695481331716
              68 H     11.736196407208   -0.361033583510   -2.125981964497
              69 H     10.676935064214    3.149291397874   -1.012336041944
              70 H      8.699393514152    4.885597616979   -1.634461385792
              71 H      4.761409735615    4.799138593801   -3.287271652088
              72 H      4.472163277454    7.204015824977   -3.832538635110
              73 H      5.505556313136    8.945771168855   -2.378600253015
              74 H      6.826018698107    8.262284339413   -0.377165060127
              75 H      7.112486523921    5.858335629693    0.163728336787
              76 H      1.923468153667    2.828116774709    0.473641108713
              77 C      6.417524594341    1.032919399889    2.082934317003
              78 O      7.215804774639    1.724494353042    2.482133364119
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     91 
    Coordinates:
               0 C     -0.907090715069   -0.109959036547    1.805153984588
               1 C     -0.720837136801    0.498037227542    0.563440268002
               2 C      0.558257636867    0.609556916882    0.020943507265
               3 C      1.671189050976    0.114296724964    0.715435514840
               4 C      1.472219369891   -0.502953912172    1.958202862437
               5 C      0.192981431837   -0.610928889813    2.500713570929
               6 C      3.044224642195    0.206257070102    0.155379872721
               7 C      3.616331742404    1.453851396985   -0.102316455526
               8 C      2.911560214007    2.701239397732    0.021115131517
               9 C      3.729528630102    3.667726170059   -0.476664962587
              10 C      4.960891575731    3.019551192154   -0.838965768097
              11 C      6.107418891080    3.720978681562   -1.218938893704
              12 C      7.367281287822    3.123037169447   -1.197021064420
              13 N      7.614584101739    1.805818872948   -0.895422738361
              14 C      8.975223340507    1.700773695301   -0.765612579299
              15 C      9.695212625828    0.524291596389   -0.549029559533
              16 C      9.092527336409   -0.729378380950   -0.654696988937
              17 C      9.813277050253   -1.973033466815   -0.699683274095
              18 C      8.907862382322   -2.933455082173   -1.027364086029
              19 C      7.623747067136   -2.288558580668   -1.094662259783
              20 N      7.751929867169   -0.945489968705   -0.864924936523
              21 C      6.424534453949   -2.993500371356   -1.216437709466
              22 C      5.199990289003   -2.398511338431   -0.904911734996
              23 C      3.965800516648   -3.125382774203   -0.777800146940
              24 C      3.045224313864   -2.251713338889   -0.284650646455
              25 C      3.706875688452   -0.981384183596   -0.173281668410
              26 N      5.015796337655   -1.078912858445   -0.561979882455
              27 C      6.482529289156   -4.427322712044   -1.600100687459
              28 C      6.948185495656   -4.781940713144   -2.873922758077
              29 C      7.010495222205   -6.119546209832   -3.259429091147
              30 C      6.614326099678   -7.122099390371   -2.374540073232
              31 C      6.161623269739   -6.779983267761   -1.100418862083
              32 C      6.096073993320   -5.442345576614   -0.714290487331
              33 C     11.156966640741    0.631064414695   -0.301343923047
              34 C     11.617715647589    1.256598645298    0.865888438939
              35 C     12.984886190530    1.376344555882    1.112528761009
              36 C     13.909454122375    0.877714988368    0.193451943466
              37 C     13.460106708367    0.261680316891   -0.974632482365
              38 C     12.093178648593    0.139343357569   -1.221993045401
              39 C      9.601688146786    2.970345702984   -1.018253771623
              40 C      8.605322589257    3.841876835029   -1.334752773435
              41 C      5.972132399049    5.166850824389   -1.530399026139
              42 C      5.232432480987    5.571797652849   -2.651012635475
              43 C      5.073402465060    6.924679855038   -2.943578386196
              44 C      5.644251482245    7.891229529256   -2.115275711654
              45 C      6.374640511519    7.497997232026   -0.992915435778
              46 C      6.538115806798    6.145281930377   -0.701475760095
              47 N      4.879241419692    1.671164098213   -0.606154022709
              48 H     -1.910442599769   -0.196161706085    2.230089638722
              49 H     -1.579225190465    0.883264491142    0.007518525298
              50 H      0.697616783360    1.072378018652   -0.958718706176
              51 H      2.334022285777   -0.892772812069    2.505214793200
              52 H      0.055480998438   -1.088937942131    3.473529034807
              53 H      3.542249208237    4.736590414195   -0.547026275643
              54 H     10.880009665313   -2.088739045660   -0.528290800214
              55 H      9.077625418362   -3.999195918316   -1.162952801902
              56 Ni     6.331598947936    0.378150007857   -0.741073397879
              57 H      3.824799282282   -4.174369194331   -1.024593845500
              58 H      1.998012350139   -2.436045461883   -0.053729413383
              59 H      7.255817501420   -3.997069055042   -3.568955596837
              60 H      7.368087146458   -6.379057262899   -4.258713232618
              61 H      6.662255104409   -8.171168929398   -2.676805344469
              62 H      5.860552727816   -7.560722249180   -0.397979891473
              63 H      5.754792271852   -5.181120936192    0.289965012261
              64 H     10.892130418391    1.645675960295    1.585301361264
              65 H     13.329533607300    1.860829173693    2.029352013102
              66 H     14.981928995374    0.971665204112    0.385303161627
              67 H     14.179343459572   -0.123519871370   -1.702575303369
              68 H     11.744587654025   -0.331648063724   -2.144230901317
              69 H     10.674689659960    3.150901643949   -1.001145713046
              70 H      8.696081892578    4.888328552047   -1.615975018766
              71 H      4.782900765241    4.815009538473   -3.298820555335
              72 H      4.499058446345    7.224408535012   -3.824171365478
              73 H      5.516140573335    8.952004589910   -2.342413490670
              74 H      6.815303090758    8.249483792241   -0.333138219558
              75 H      7.096094212154    5.840807217389    0.187677740196
              76 H      1.912015070188    2.818786957372    0.431386136500
              77 C      6.355164403511    1.105826811090    2.076708161975
              78 O      7.170546228384    1.814743542450    2.402998727830
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     92 
    Coordinates:
               0 C     -0.910059281495   -0.108099183779    1.799989231799
               1 C     -0.723215758923    0.492959723231    0.555338526474
               2 C      0.556522411045    0.604094711899    0.014002403597
               3 C      1.669401537581    0.114859130464    0.712198794518
               4 C      1.469937751722   -0.495162256737    1.958302809255
               5 C      0.190167212315   -0.602525553125    2.499761309187
               6 C      3.043503023911    0.206291784582    0.153885263747
               7 C      3.614836936745    1.453856557261   -0.105456759721
               8 C      2.909533882658    2.701084975538    0.015373065994
               9 C      3.728842221856    3.666730354165   -0.481105461364
              10 C      4.961048326026    3.018248843717   -0.840442807470
              11 C      6.107647451878    3.719149166381   -1.218244020146
              12 C      7.366434779087    3.120638666092   -1.196386708886
              13 N      7.614096752529    1.802224956762   -0.899580625671
              14 C      8.974543980919    1.699778084732   -0.769241773362
              15 C      9.695282397296    0.524881634627   -0.554859609843
              16 C      9.093938941993   -0.728795491125   -0.660067249669
              17 C      9.817671397432   -1.971529294668   -0.706132124483
              18 C      8.913848232640   -2.935020082395   -1.029449335228
              19 C      7.628447301458   -2.292600525406   -1.095600580202
              20 N      7.753085837327   -0.949915286625   -0.867037401675
              21 C      6.426986491222   -2.995756463851   -1.215905929989
              22 C      5.202130903982   -2.399009128112   -0.904842341758
              23 C      3.968544347182   -3.126785961199   -0.775715398561
              24 C      3.047458896240   -2.252844393662   -0.282871729383
              25 C      3.707479573850   -0.981157488945   -0.174051111139
              26 N      5.015992220022   -1.077820628116   -0.565757545413
              27 C      6.483196929584   -4.430259381616   -1.597415388433
              28 C      6.946393983106   -4.786552493793   -2.871951397398
              29 C      7.008810067492   -6.124348389537   -3.255575437273
              30 C      6.615528213598   -7.125335116615   -2.367908813761
              31 C      6.165389979381   -6.781523239708   -1.092961437092
              32 C      6.099776664798   -5.443720481783   -0.708766685786
              33 C     11.156889413957    0.632317100956   -0.308296515772
              34 C     11.618672098374    1.250831303226    0.861778640059
              35 C     12.985950999138    1.368882804698    1.107442557185
              36 C     13.909651027652    0.875929231906    0.184516779137
              37 C     13.459188357116    0.267850384565   -0.987066537786
              38 C     12.092130325533    0.147275269816   -1.233329818326
              39 C      9.599982948375    2.970592926008   -1.018069185083
              40 C      8.603128325717    3.842045502715   -1.330975779599
              41 C      5.974216561942    5.166032519935   -1.526755759369
              42 C      5.238826740422    5.574329595804   -2.648538809092
              43 C      5.081525826644    6.928134723476   -2.938126339958
              44 C      5.649985595837    7.892144828411   -2.105749119276
              45 C      6.376180328665    7.495453402680   -0.982052810006
              46 C      6.537653359084    6.141873759193   -0.693573791244
              47 N      4.878851904019    1.669821529726   -0.607460927441
              48 H     -1.913815702795   -0.193894735834    2.224020103097
              49 H     -1.581578359665    0.873491206538   -0.003418694603
              50 H      0.696505724195    1.061866256907   -0.967614570303
              51 H      2.331877721759   -0.879746939602    2.508532416865
              52 H      0.052460862581   -1.074790540148    3.475076647003
              53 H      3.541470930898    4.735521467880   -0.553486390074
              54 H     10.885488233618   -2.084267694191   -0.537354645254
              55 H      9.085967239203   -4.000366475515   -1.164400536543
              56 Ni     6.328366689328    0.373167351650   -0.743075104097
              57 H      3.829279352378   -4.177110507309   -1.019302963587
              58 H      2.000877103200   -2.437748798508   -0.049908700528
              59 H      7.251990496619   -4.002752456604   -3.568994051199
              60 H      7.364546300935   -6.384913732265   -4.255556363922
              61 H      6.663691449555   -8.174529709744   -2.668500218326
              62 H      5.866908672110   -7.561040071932   -0.388327997628
              63 H      5.760972116293   -5.180973856570    0.296192844201
              64 H     10.894099915147    1.635493398038    1.584538137809
              65 H     13.331590684452    1.847561904450    2.026706369848
              66 H     14.982236771219    0.968390779918    0.375969937982
              67 H     14.177437156719   -0.112584006798   -1.718374708536
              68 H     11.742309096332   -0.317593766709   -2.157913599239
              69 H     10.672350267141    3.152138687590   -1.000159301866
              70 H      8.692618459887    4.889575750379   -1.609084361380
              71 H      4.791209954524    4.819500159371   -3.299556353115
              72 H      4.510402151493    7.230636261022   -3.819631282261
              73 H      5.523298723864    8.953602951047   -2.330658953397
              74 H      6.815093738898    8.244877499096   -0.319117726387
              75 H      7.092616379096    5.834389825820    0.196271902336
              76 H      1.908599491926    2.818612372002    0.422493495929
              77 C      6.335838371274    1.120774110693    2.097224619442
              78 O      7.131333588879    1.844472677557    2.439277733437
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     93 
    Coordinates:
               0 C     -0.926932104700   -0.120947354188    1.759720853132
               1 C     -0.730306183825    0.482897747166    0.517290471999
               2 C      0.554077728407    0.599066727119   -0.012023724157
               3 C      1.661922535483    0.111517032174    0.694915402556
               4 C      1.452928373999   -0.500280158246    1.939528366242
               5 C      0.168603632418   -0.612361487400    2.469269937036
               6 C      3.040527754980    0.205697488705    0.147056036990
               7 C      3.612834358530    1.454885096352   -0.101436164397
               8 C      2.907960934707    2.701792825209    0.026669073654
               9 C      3.729310455148    3.669544056050   -0.461995814781
              10 C      4.961631716241    3.022173561559   -0.822831245020
              11 C      6.108378441495    3.723429979228   -1.201716618091
              12 C      7.366149853231    3.122206410757   -1.189260406181
              13 N      7.613765729119    1.801877848505   -0.899585862081
              14 C      8.974762770605    1.699121874938   -0.777754999296
              15 C      9.696701352603    0.525124707881   -0.566279063950
              16 C      9.094437545120   -0.728380169572   -0.662201155193
              17 C      9.818780350238   -1.971793455205   -0.699633541495
              18 C      8.914972739056   -2.939023852432   -1.011404832368
              19 C      7.630064418123   -2.296715058425   -1.083343951929
              20 N      7.753158598050   -0.952311081043   -0.864249455376
              21 C      6.428315769720   -2.997543686812   -1.209335191997
              22 C      5.203149937562   -2.397563847006   -0.910708425234
              23 C      3.967870723445   -3.124770270055   -0.789272424387
              24 C      3.045126157074   -2.250770877424   -0.301121568595
              25 C      3.705393209900   -0.979128620414   -0.186779854600
              26 N      5.015446749486   -1.075201415125   -0.574690104797
              27 C      6.485645248197   -4.434948124529   -1.580106596966
              28 C      6.958920517587   -4.801368644573   -2.848547351530
              29 C      7.025893162403   -6.142199600941   -3.220382055203
              30 C      6.627290564367   -7.136165900322   -2.326841587632
              31 C      6.166983507135   -6.782118011544   -1.057854441354
              32 C      6.096890007149   -5.441337528301   -0.685522746972
              33 C     11.160217996607    0.631661604542   -0.332353635883
              34 C     11.634563382897    1.246641644911    0.834071969251
              35 C     13.004463278949    1.362223116573    1.066093588399
              36 C     13.918675227221    0.871284844798    0.132929165960
              37 C     13.455717727402    0.267469226752   -1.036068235866
              38 C     12.086140924902    0.148961605603   -1.268214205001
              39 C      9.599873427797    2.970210859931   -1.026683740694
              40 C      8.601670248636    3.844320428384   -1.328056888065
              41 C      5.977492050784    5.172549404247   -1.502610478947
              42 C      5.239274479554    5.587039813300   -2.620025118174
              43 C      5.086095239593    6.942616349169   -2.904952702802
              44 C      5.661737484232    7.901991260563   -2.072169789427
              45 C      6.390648912248    7.498980112951   -0.952492326355
              46 C      6.547995692172    6.143707297805   -0.668855843473
              47 N      4.878487475032    1.671899647847   -0.599528522412
              48 H     -1.934205535537   -0.211115417620    2.174077119679
              49 H     -1.584663559659    0.861839628211   -0.048465001557
              50 H      0.701958540991    1.059141923892   -0.991954959626
              51 H      2.311280438778   -0.882920475099    2.497066687317
              52 H      0.023565916020   -1.086356477535    3.443201196566
              53 H      3.542218030672    4.739045267483   -0.530654340611
              54 H     10.887225992959   -2.082054739483   -0.531353658377
              55 H      9.087312395094   -4.005294090990   -1.137640353740
              56 Ni     6.321799153814    0.369313870918   -0.738887520894
              57 H      3.831651151613   -4.175817465823   -1.032053784043
              58 H      1.997347881779   -2.434750459116   -0.072851521843
              59 H      7.269010623693   -4.023113554637   -3.550015833673
              60 H      7.389793523157   -6.410487276403   -4.215681841095
              61 H      6.679296896785   -8.187768131243   -2.617931286177
              62 H      5.864340582689   -7.556052549925   -0.348573667152
              63 H      5.750507922220   -5.170161948741    0.314921452395
              64 H     10.918473557352    1.630440180218    1.565462399993
              65 H     13.360145989483    1.837923064680    1.982924798459
              66 H     14.993205462584    0.962121256117    0.314335834057
              67 H     14.165869127697   -0.111043999684   -1.776166923873
              68 H     11.725844754840   -0.312380539880   -2.190452870722
              69 H     10.672349578397    3.150863830150   -1.013992494425
              70 H      8.689687875604    4.892731178578   -1.602148796060
              71 H      4.787117286813    4.835586191977   -3.271600427076
              72 H      4.513197819505    7.250207195979   -3.783265343159
              73 H      5.538770547031    8.964904905427   -2.293591820192
              74 H      6.835473947106    8.244943792272   -0.289457750057
              75 H      7.106132232055    5.830862319160    0.216942552031
              76 H      1.905590115119    2.816631521744    0.430473326577
              77 C      6.291774328309    1.162882047032    2.127590243259
              78 O      7.076298321956    1.905227522881    2.456224389484
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     94 
    Coordinates:
               0 C     -0.946605259790   -0.125497568296    1.705784200052
               1 C     -0.735868797543    0.478066490666    0.466090916031
               2 C      0.554775951503    0.594939014034   -0.047293959495
               3 C      1.654376288634    0.108755180273    0.672629635701
               4 C      1.431835402025   -0.502881163109    1.914630854313
               5 C      0.141346861554   -0.615602032197    2.428560267085
               6 C      3.038197873430    0.204313389628    0.139388115055
               7 C      3.612375556015    1.454164461284   -0.095811527044
               8 C      2.908321619778    2.700057714567    0.043231803679
               9 C      3.732877828576    3.669999106273   -0.433964540741
              10 C      4.964175462205    3.023953824570   -0.801178148088
              11 C      6.110438852558    3.726292295195   -1.178962639072
              12 C      7.367556945142    3.123046136348   -1.175939043242
              13 N      7.615053967556    1.800758151067   -0.895222367669
              14 C      8.977019991925    1.696677193524   -0.782945897349
              15 C      9.700106227393    0.522023210678   -0.578172831563
              16 C      9.095175818522   -0.731154021895   -0.666080832476
              17 C      9.817907492403   -1.975375783213   -0.695699800528
              18 C      8.912290118476   -2.945878145061   -0.992203386658
              19 C      7.629067436116   -2.302151295953   -1.072386156615
              20 N      7.753098267577   -0.954711148226   -0.864704175929
              21 C      6.427241900611   -3.001502462314   -1.205783229051
              22 C      5.200902271901   -2.399374601665   -0.921152948570
              23 C      3.963102010858   -3.124144626690   -0.807659661063
              24 C      3.040360569464   -2.248941444849   -0.321487776328
              25 C      3.701799171257   -0.978134894495   -0.200989409010
              26 N      5.013253100105   -1.076756928899   -0.586685727022
              27 C      6.487969387583   -4.442674965660   -1.561222579830
              28 C      6.974061855555   -4.823805707735   -2.820214290604
              29 C      7.049748648943   -6.169080134917   -3.173756939948
              30 C      6.647374335089   -7.152516827612   -2.270956381982
              31 C      6.173654420425   -6.783640252105   -1.011243772609
              32 C      6.094978997350   -5.438654321079   -0.657196145064
              33 C     11.166042820072    0.627171017745   -0.360570315798
              34 C     11.655878401532    1.239675976001    0.800236041303
              35 C     13.028286848638    1.358250142444    1.012119765269
              36 C     13.929673901137    0.873819016864    0.064334501884
              37 C     13.451407832980    0.271787696342   -1.099384738221
              38 C     12.079486913175    0.149644507364   -1.310966568371
              39 C      9.601293997090    2.968362361473   -1.031378432339
              40 C      8.602090686241    3.845998107640   -1.318351211370
              41 C      5.981076609182    5.177824605433   -1.470362985316
              42 C      5.239245293851    5.600560523421   -2.582259123319
              43 C      5.088963704324    6.958309658969   -2.859295711890
              44 C      5.671868314881    7.911723398989   -2.024773267010
              45 C      6.405003310461    7.500543495130   -0.910801346375
              46 C      6.559098188463    6.143233851754   -0.634871318719
              47 N      4.879232663599    1.671708722737   -0.590233630771
              48 H     -1.958847666402   -0.216498579816    2.107604155424
              49 H     -1.583886897244    0.856507958377   -0.109465888166
              50 H      0.714360675714    1.055373325477   -1.024849254860
              51 H      2.284149273755   -0.884301685953    2.482362129397
              52 H     -0.014548301810   -1.088717798277    3.400853380529
              53 H      3.546501505529    4.739424664338   -0.493278773039
              54 H     10.886381299223   -2.085151187025   -0.528805409249
              55 H      9.084253041387   -4.013728922602   -1.107863078684
              56 Ni     6.315099337853    0.362465248093   -0.734722792366
              57 H      3.827383220392   -4.175547107728   -1.051626110178
              58 H      1.991751834417   -2.431185134649   -0.097758725906
              59 H      7.288047549256   -4.053703105961   -3.528447464090
              60 H      7.424403845298   -6.448932010032   -4.161722521227
              61 H      6.706821544958   -8.207494811376   -2.547362826406
              62 H      5.868089629291   -7.549178397374   -0.294646913791
              63 H      5.738934752192   -5.154966348391    0.336405760909
              64 H     10.950810413546    1.620501969294    1.543154658600
              65 H     13.396076843179    1.832944776561    1.924619023156
              66 H     15.005721519891    0.968352627266    0.230147246863
              67 H     14.150708527548   -0.100980494697   -1.851747552327
              68 H     11.706432718797   -0.309120400402   -2.229259288131
              69 H     10.673455851844    3.149325730509   -1.024733867015
              70 H      8.689642139123    4.895791355832   -1.587717842825
              71 H      4.782035132499    4.853833420701   -3.235728989086
              72 H      4.512916469427    7.272472471258   -3.733138088651
              73 H      5.551612853364    8.976230904941   -2.240311101894
              74 H      6.856030157491    8.241746855080   -0.246630026274
              75 H      7.121061470919    5.823612467539    0.246065506445
              76 H      1.904224523532    2.812544426467    0.446521809268
              77 C      6.219880173095    1.226198180247    2.152667803645
              78 O      7.005957503113    1.984310677860    2.441705756606
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     95 
    Coordinates:
               0 C     -0.968133614669   -0.144086786285    1.636673469400
               1 C     -0.740161747413    0.474045946244    0.406151164496
               2 C      0.557265512434    0.597540445885   -0.086754367439
               3 C      1.646427425296    0.104029657874    0.644529545101
               4 C      1.406825089055   -0.521132554357    1.877553643691
               5 C      0.109412201922   -0.640575030983    2.371092611158
               6 C      3.036154287762    0.203066395671    0.127907512331
               7 C      3.614254671370    1.453218672516   -0.088491780099
               8 C      2.911231590800    2.698206331793    0.062482809163
               9 C      3.738266387341    3.672890696938   -0.402167004128
              10 C      4.967929142270    3.028281208428   -0.773631513243
              11 C      6.112925640933    3.732567712286   -1.151733904976
              12 C      7.369194928929    3.126101928028   -1.163451296045
              13 N      7.617464262881    1.802422399230   -0.889261280483
              14 C      8.980495122470    1.695923773767   -0.793599059864
              15 C      9.705571628295    0.520650557361   -0.592958728268
              16 C      9.097870909692   -0.732151412488   -0.666269759606
              17 C      9.818763892634   -1.976941228817   -0.679328277078
              18 C      8.910901073272   -2.949654852894   -0.962224782635
              19 C      7.629475594368   -2.304246856214   -1.053548435676
              20 N      7.755242033602   -0.953869854727   -0.860124574837
              21 C      6.429392794629   -3.003215541310   -1.193916171529
              22 C      5.202323448752   -2.397752521542   -0.925984224648
              23 C      3.961685201161   -3.119728866753   -0.826185684753
              24 C      3.037149615333   -2.243760670306   -0.347905987782
              25 C      3.700473969663   -0.975008586549   -0.217110242276
              26 N      5.015287344612   -1.075091390999   -0.589998866968
              27 C      6.492266548032   -4.448486172502   -1.533163309172
              28 C      6.992154232455   -4.846011236832   -2.781435581887
              29 C      7.070277006054   -6.196514880113   -3.116485232544
              30 C      6.655633347408   -7.168967730547   -2.206129685004
              31 C      6.167157380382   -6.783606738226   -0.957333305653
              32 C      6.086323931725   -5.433415804603   -0.621744667751
              33 C     11.174354711429    0.624328701737   -0.395095471904
              34 C     11.681908968155    1.242719792302    0.754903931933
              35 C     13.057655935728    1.362683706238    0.945115321968
              36 C     13.944835629972    0.873798481266   -0.013617112680
              37 C     13.448882585946    0.264575689803   -1.166331257436
              38 C     12.073749506214    0.140558420265   -1.355921787689
              39 C      9.604181576041    2.966615301287   -1.048214253579
              40 C      8.603240888692    3.847306348222   -1.318450887777
              41 C      5.984021996116    5.186375724655   -1.431509946437
              42 C      5.229826268230    5.617944155394   -2.531583595555
              43 C      5.080414907798    6.977701579961   -2.798518148017
              44 C      5.676662900778    7.924556908330   -1.965685660145
              45 C      6.422069276313    7.504691031411   -0.863454288513
              46 C      6.575359743031    6.145314536236   -0.597572098999
              47 N      4.882807847264    1.673308606286   -0.576872177251
              48 H     -1.985715248211   -0.241433400639    2.021863108070
              49 H     -1.579825902991    0.857371000015   -0.178586051032
              50 H      0.730751993610    1.068598842753   -1.057817091724
              51 H      2.250946520201   -0.909134630806    2.453715525723
              52 H     -0.060116115449   -1.125243364370    3.336325003353
              53 H      3.552542254431    4.743913656767   -0.454026209384
              54 H     10.887572184212   -2.086178640405   -0.508178440736
              55 H      9.081281438149   -4.018760834530   -1.061968189014
              56 Ni     6.313676399648    0.360054308038   -0.726775872936
              57 H      3.826810715853   -4.170275720708   -1.073738801349
              58 H      1.986041467695   -2.424083212212   -0.134742753050
              59 H      7.315502893873   -4.084700931029   -3.495708860012
              60 H      7.456135816620   -6.489457559088   -4.095963952273
              61 H      6.716978155242   -8.228127443701   -2.468047335696
              62 H      5.851000994006   -7.540407119737   -0.234987546525
              63 H      5.718015518316   -5.136590576955    0.363182184858
              64 H     10.988593436639    1.627796039421    1.506656201422
              65 H     13.439296066164    1.842077460356    1.849432756757
              66 H     15.023317837442    0.970120657445    0.135321653772
              67 H     14.136836891033   -0.112294907491   -1.927251782244
              68 H     11.686425534884   -0.324245691400   -2.265229961274
              69 H     10.676713259756    3.146479004838   -1.053601287224
              70 H      8.690013949090    4.897325545959   -1.585317012789
              71 H      4.762648548274    4.876434125655   -3.184061174966
              72 H      4.494791384061    7.298643788625   -3.663249939323
              73 H      5.557303639173    8.990781564758   -2.173408361718
              74 H      6.883533775814    8.240824217119   -0.200657080935
              75 H      7.146822115025    5.818733516999    0.274297235595
              76 H      1.906213768342    2.806969060813    0.460981402020
              77 C      6.158802416556    1.293294965464    2.173782351674
              78 O      6.951695697383    2.065622285679    2.402248682047
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     96 
    Coordinates:
               0 C     -0.983717666663   -0.147730843229    1.588691697735
               1 C     -0.742541588122    0.477233957623    0.364534253337
               2 C      0.560032538828    0.600582408223   -0.114924852141
               3 C      1.640793028640    0.100165672682    0.624154106232
               4 C      1.388020234539   -0.532185752015    1.850222208394
               5 C      0.085369427923   -0.651378579313    2.330322129824
               6 C      3.034757579126    0.200774212757    0.120088047320
               7 C      3.615564683003    1.450987165319   -0.083041830925
               8 C      2.913399740565    2.694661646433    0.078916082678
               9 C      3.742430938457    3.672577478583   -0.375055280084
              10 C      4.970457470824    3.029443727339   -0.754036070795
              11 C      6.114560690887    3.734920530591   -1.132008508678
              12 C      7.369943725580    3.126846634129   -1.154350989911
              13 N      7.619249205440    1.802460339950   -0.884937841069
              14 C      8.983267702368    1.694377774684   -0.800462156036
              15 C      9.709450125959    0.518358592623   -0.602763169157
              16 C      9.099877389921   -0.734204377530   -0.666947406869
              17 C      9.819311016532   -1.979093812195   -0.673484919487
              18 C      8.909920064412   -2.953315803509   -0.946172212355
              19 C      7.629734832619   -2.306886964317   -1.042308799911
              20 N      7.756772837606   -0.954398350185   -0.858648035942
              21 C      6.430950324131   -3.006521221622   -1.185766963733
              22 C      5.202906689435   -2.399814165655   -0.928849640008
              23 C      3.960417938854   -3.119348494749   -0.839867456300
              24 C      3.034956137823   -2.242627418702   -0.365495773420
              25 C      3.699501635800   -0.975281641005   -0.228116030972
              26 N      5.016797453844   -1.077897563014   -0.591871818611
              27 C      6.495931326595   -4.454496192468   -1.513779864156
              28 C      7.004492576521   -4.863696412523   -2.754627099663
              29 C      7.086841619405   -6.217574081793   -3.075543339937
              30 C      6.668148234811   -7.181521329669   -2.158342775698
              31 C      6.170254252120   -6.784400934833   -0.917058288803
              32 C      6.084932298514   -5.430936431930   -0.595705884669
              33 C     11.180181187273    0.620932480237   -0.418114764471
              34 C     11.699790758776    1.243510482879    0.724495193454
              35 C     13.077360959909    1.365838094899    0.899325110977
              36 C     13.954237637603    0.874767838833   -0.067273385560
              37 C     13.446254634859    0.259494731509   -1.211572626039
              38 C     12.069410228017    0.132621912917   -1.385624972462
              39 C      9.605622797410    2.964600900750   -1.061058852066
              40 C      8.603429894305    3.847102659758   -1.319124328547
              41 C      5.986266278657    5.190170627810   -1.403027652848
              42 C      5.224622692342    5.629903742179   -2.495002692107
              43 C      5.075710848069    6.991301805968   -2.752640745042
              44 C      5.680046866373    7.932013844253   -1.918685546119
              45 C      6.433233238228    7.504103219590   -0.824690257199
              46 C      6.586083722406    6.143039048837   -0.568081491689
              47 N      4.884838759839    1.673126647623   -0.568241680567
              48 H     -2.005530023884   -0.244588497633    1.963552485483
              49 H     -1.575615293934    0.866199738170   -0.226016783136
              50 H      0.744135509629    1.077707394696   -1.080796818923
              51 H      2.225220712076   -0.925931035254    2.432046045935
              52 H     -0.094731001078   -1.141425250115    3.290586814540
              53 H      3.557753087717    4.743866245158   -0.416715788819
              54 H     10.887696292459   -2.088296687675   -0.503693516891
              55 H      9.079374973415   -4.023675528313   -1.037727224192
              56 Ni     6.313630417628    0.357597890119   -0.722618700689
              57 H      3.824833620105   -4.168773818887   -1.090728156449
              58 H      1.982087163131   -2.421786163449   -0.158883728857
              59 H      7.331803473624   -4.109011813912   -3.473968356713
              60 H      7.480004887231   -6.520076526782   -4.049128524903
              61 H      6.733610488992   -8.243234695441   -2.408942054229
              62 H      5.850541414507   -7.534361798177   -0.189455971689
              63 H      5.709289897308   -5.124560161545    0.383390278829
              64 H     11.014560661998    1.630836289656    1.482246944333
              65 H     13.468235335265    1.849051633146    1.797759811726
              66 H     15.033856289568    0.974015926327    0.069060190052
              67 H     14.126031869917   -0.119406714071   -1.978311880715
              68 H     11.672552714358   -0.336898434253   -2.288479874104
              69 H     10.677652746959    3.144320563237   -1.077063822858
              70 H      8.689437163904    4.897632750207   -1.585194129100
              71 H      4.750979336578    4.893415370226   -3.148603893481
              72 H      4.483925932899    7.318463816535   -3.611088591744
              73 H      5.560947865712    8.999545333967   -2.119088586685
              74 H      6.901106521209    8.235339760784   -0.160994925352
              75 H      7.163275845577    5.810113414226    0.297817782164
              76 H      1.907897385162    2.800829906398    0.477593882641
              77 C      6.093618764640    1.363981258113    2.177944463871
              78 O      6.904021976968    2.137814025817    2.329193804049
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     97 
    Coordinates:
               0 C     -0.987228389284   -0.155255785653    1.574377779661
               1 C     -0.740994747334    0.483307993648    0.358287945559
               2 C      0.563209587543    0.609526153846   -0.115259744253
               3 C      1.640546356634    0.098401596962    0.622276021652
               4 C      1.382561066126   -0.547631123597    1.839772891201
               5 C      0.078075139220   -0.670070715948    2.313794436874
               6 C      3.035504985775    0.200529627750    0.121890960649
               7 C      3.618468365292    1.450711161064   -0.076552453532
               8 C      2.919487937566    2.695105646367    0.091227564702
               9 C      3.749616934470    3.673199839304   -0.361392528837
              10 C      4.974765423187    3.028998805794   -0.748183875816
              11 C      6.117419580280    3.734530646274   -1.129428687429
              12 C      7.372017458916    3.126092009057   -1.156252765024
              13 N      7.621236265223    1.802531814985   -0.883073487255
              14 C      8.985861221461    1.694554216943   -0.804436873629
              15 C      9.711762744651    0.518414435564   -0.604315490405
              16 C      9.100201207866   -0.733388260823   -0.664488621952
              17 C      9.817971366562   -1.978699982428   -0.665203988007
              18 C      8.908303003417   -2.952552397259   -0.938009831530
              19 C      7.629018964427   -2.305322243017   -1.039616322178
              20 N      7.757232113794   -0.951913131573   -0.858750886271
              21 C      6.430808524544   -3.005837498346   -1.185000506381
              22 C      5.202168503702   -2.399087766549   -0.930657524950
              23 C      3.958377591997   -3.116284461580   -0.849859992571
              24 C      3.033616045736   -2.239959488853   -0.374576986093
              25 C      3.700167011022   -0.974832414401   -0.228313293494
              26 N      5.018854042775   -1.079004951323   -0.586474236602
              27 C      6.495905032040   -4.454293186420   -1.510219204259
              28 C      7.011049473015   -4.867741761100   -2.746470348544
              29 C      7.091777282434   -6.222942869968   -3.063205522207
              30 C      6.665026640400   -7.183992925965   -2.146472685135
              31 C      6.160224978451   -6.782630133772   -0.909889178217
              32 C      6.076281647470   -5.427813453049   -0.592786779040
              33 C     11.182995385580    0.620501520323   -0.422096491273
              34 C     11.704414476665    1.255227645735    0.714041113402
              35 C     13.082136570365    1.380452690877    0.885286175921
              36 C     13.957452286046    0.879754192262   -0.078487667611
              37 C     13.447666021001    0.251097148361   -1.215202593623
              38 C     12.070622455956    0.121201703444   -1.385713436297
              39 C      9.608222715918    2.962787616298   -1.073387608394
              40 C      8.605524046508    3.844644132236   -1.329301287709
              41 C      5.987898642319    5.189536975676   -1.398578780166
              42 C      5.218711278987    5.630818604971   -2.484395082083
              43 C      5.067251347770    6.992278963809   -2.738377960403
              44 C      5.676341894982    7.931791627091   -1.906649503797
              45 C      6.437075558260    7.502444764095   -0.818858838180
              46 C      6.592620921160    6.141177163162   -0.565875221006
              47 N      4.886557064475    1.672452626971   -0.564119403143
              48 H     -2.010360133974   -0.254711803562    1.944287771758
              49 H     -1.571143482471    0.880117463249   -0.231392303050
              50 H      0.751099241688    1.096397288938   -1.075393723403
              51 H      2.216636379776   -0.951048067705    2.419716484776
              52 H     -0.106289172023   -1.171566109986    3.267274199767
              53 H      3.567404630990    4.744809717310   -0.397424006874
              54 H     10.885394842701   -2.089223886988   -0.491665544486
              55 H      9.076654469982   -4.023574793594   -1.025219950989
              56 Ni     6.317141935603    0.357825081170   -0.720751451636
              57 H      3.819898171079   -4.163420602168   -1.109431390467
              58 H      1.979953506858   -2.418146114195   -0.174608040564
              59 H      7.344454679307   -4.115519747566   -3.465630799331
              60 H      7.489943923099   -6.529207886656   -4.033157508766
              61 H      6.729440772350   -8.246775260943   -2.393897092068
              62 H      5.833660759365   -7.530197226806   -0.182732572242
              63 H      5.694535350528   -5.118375616400    0.382518804838
              64 H     11.019937829265    1.649983461025    1.469150678083
              65 H     13.474069380187    1.873357524597    1.778526414032
              66 H     15.037157050577    0.981990098741    0.054233693804
              67 H     14.126544722800   -0.135789310978   -1.979119991840
              68 H     11.672816235265   -0.358464644403   -2.283358353420
              69 H     10.680596001083    3.141767829352   -1.095750798765
              70 H      8.690921600764    4.894386586978   -1.598465796908
              71 H      4.740789431550    4.895408641632   -3.136059309751
              72 H      4.469305099051    7.320443189580   -3.592001545350
              73 H      5.554815368855    8.999439881334   -2.103946444798
              74 H      6.908346219596    8.232743615438   -0.156772856654
              75 H      7.174932992673    5.807268821717    0.295991905521
              76 H      1.915579651303    2.802244204069    0.494402590978
              77 C      6.085133820961    1.385175542805    2.181370479926
              78 O      6.897925695842    2.161157352772    2.305421255551
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     98 
    Coordinates:
               0 C     -0.997649125946   -0.159295019518    1.545996731034
               1 C     -0.741596062612    0.493739539333    0.340064263072
               2 C      0.566103621578    0.621483866259   -0.123983604993
               3 C      1.637320307667    0.096438216239    0.613413466973
               4 C      1.369170077162   -0.563632283216    1.820251947428
               5 C      0.060815584941   -0.687551924380    2.284745305127
               6 C      3.034839291083    0.199131872361    0.119935773830
               7 C      3.620875495972    1.447907031567   -0.072084610000
               8 C      2.924995620543    2.692410527990    0.103467985652
               9 C      3.756361454545    3.671589155083   -0.344332138519
              10 C      4.978995291374    3.026145303819   -0.735662364482
              11 C      6.119209637669    3.732246853162   -1.118505197682
              12 C      7.371360051318    3.123676366039   -1.154368837559
              13 N      7.623250349891    1.801087049678   -0.880209345671
              14 C      8.988559388513    1.695659986323   -0.812470109237
              15 C      9.715105239518    0.520488710471   -0.612372760659
              16 C      9.102561885246   -0.730445762035   -0.667516584598
              17 C      9.821746088022   -1.974727693684   -0.663607532833
              18 C      8.913679898744   -2.950298409927   -0.935038340020
              19 C      7.633442838265   -2.305420181682   -1.037702104947
              20 N      7.759608911095   -0.951641804927   -0.861089470292
              21 C      6.434769530757   -3.007628707243   -1.180021219005
              22 C      5.203822528151   -2.400559552239   -0.929130826011
              23 C      3.958392753952   -3.114684845343   -0.858326310299
              24 C      3.032705159026   -2.238491241937   -0.384063445856
              25 C      3.701318466047   -0.975690252005   -0.229546425664
              26 N      5.022545790471   -1.082625063581   -0.578335179299
              27 C      6.499309769977   -4.457124680758   -1.499315273903
              28 C      7.019152947651   -4.878663376277   -2.730594321919
              29 C      7.098470930484   -6.235768854787   -3.038642797320
              30 C      6.666231810464   -7.190654024635   -2.118285481373
              31 C      6.156130207065   -6.781185144975   -0.886888857054
              32 C      6.072737922041   -5.424352268635   -0.578854054228
              33 C     11.187353511890    0.622167361886   -0.436137859383
              34 C     11.713559651152    1.269442461070    0.691147803644
              35 C     13.092263773202    1.393988572424    0.857401227447
              36 C     13.963877338394    0.879233407300   -0.102862202236
              37 C     13.449094321056    0.236933516865   -1.229293525328
              38 C     12.070892417446    0.107896262639   -1.395070465125
              39 C      9.608605049264    2.962587634439   -1.091042539662
              40 C      8.602668388515    3.842054153153   -1.342454828769
              41 C      5.988978943529    5.187826620102   -1.381846192372
              42 C      5.214396382077    5.634846444156   -2.461569802478
              43 C      5.062578653676    6.997707342297   -2.708371116244
              44 C      5.675965034863    7.932951131559   -1.874434399540
              45 C      6.441953272014    7.497833773574   -0.792679053962
              46 C      6.598403872744    6.135003695108   -0.547138903573
              47 N      4.888289961504    1.669820328926   -0.559428503808
              48 H     -2.023671480892   -0.259709214158    1.908350690584
              49 H     -1.566478005968    0.900524093003   -0.250115111792
              50 H      0.761129654308    1.119070283117   -1.076760768199
              51 H      2.197481122550   -0.978215125999    2.399908025306
              52 H     -0.131728209079   -1.200790881353    3.229893632344
              53 H      3.577294504362    4.744239291378   -0.374129027167
              54 H     10.888953397493   -2.083768939641   -0.489200433844
              55 H      9.082476391225   -4.021535426778   -1.018096848994
              56 Ni     6.322497898770    0.356468818448   -0.718975098455
              57 H      3.816492038571   -4.158321598264   -1.125051750877
              58 H      1.976918952544   -2.415899926026   -0.190084583542
              59 H      7.357250229705   -4.131510396010   -3.452585290334
              60 H      7.500228168011   -6.549167376801   -4.004637919146
              61 H      6.730545122566   -8.254897930424   -2.358772963400
              62 H      5.824882426609   -7.523647375912   -0.156984128040
              63 H      5.686380748683   -5.108906809935    0.392454032397
              64 H     11.031225010838    1.673826565595    1.443196665241
              65 H     13.487523991604    1.896231917516    1.743919522519
              66 H     15.044698101535    0.980892363306    0.025148075516
              67 H     14.125712593902   -0.162071769069   -1.989062713536
              68 H     11.670100410427   -0.383574746630   -2.284890483505
              69 H     10.680513206437    3.141464813677   -1.125579238774
              70 H      8.683836879635    4.891679509858   -1.615382098283
              71 H      4.732609629421    4.902916812920   -3.114706118832
              72 H      4.460651270929    7.330178158442   -3.557664906248
              73 H      5.553760983361    9.001861137069   -2.065806334513
              74 H      6.916484961629    8.224906839875   -0.129043264680
              75 H      7.184759536235    5.796871957424    0.310385190438
              76 H      1.922599745118    2.799581375270    0.508076645107
              77 C      6.057640526199    1.427053060849    2.175803668560
              78 O      6.856086961270    2.223706427212    2.254379015845
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     99 
    Coordinates:
               0 C     -1.004875594085   -0.163383487854    1.530251017325
               1 C     -0.742459560117    0.505551878024    0.334342212764
               2 C      0.567289442227    0.634337419752   -0.124005798287
               3 C      1.634420689023    0.094207444972    0.608897152571
               4 C      1.359756773528   -0.580866844505    1.805972939094
               5 C      0.049303957684   -0.706237395986    2.264605973513
               6 C      3.033468584406    0.198057909515    0.120422509352
               7 C      3.621564389723    1.447167177911   -0.064026217072
               8 C      2.929580608153    2.692434469809    0.121567912741
               9 C      3.761645529920    3.671644632006   -0.324225756507
              10 C      4.981186360043    3.025491232466   -0.726215019857
              11 C      6.119684359879    3.731006815118   -1.115908987106
              12 C      7.371027678024    3.121173387938   -1.158238416245
              13 N      7.624862117923    1.799412931244   -0.878888380654
              14 C      8.990453230407    1.695232613781   -0.818979939711
              15 C      9.716836426112    0.521559992512   -0.613756930120
              16 C      9.103247671861   -0.728405743888   -0.661070952221
              17 C      9.822965658121   -1.973130598410   -0.651238185026
              18 C      8.916331584343   -2.949590302105   -0.921856271344
              19 C      7.635851453809   -2.305552444337   -1.028241032783
              20 N      7.760461145050   -0.951830343376   -0.854693606848
              21 C      6.437295605118   -3.007205654878   -1.174057607577
              22 C      5.205605294805   -2.398819068399   -0.930640983798
              23 C      3.958889880502   -3.111328175534   -0.875051443625
              24 C      3.031345072609   -2.236367818807   -0.402898922699
              25 C      3.700877178468   -0.975644411875   -0.234279913913
              26 N      5.024177115782   -1.082431047935   -0.575052198186
              27 C      6.500993213757   -4.457320818083   -1.491756479100
              28 C      7.028850018839   -4.882430908456   -2.718778145952
              29 C      7.106501329242   -6.240579948082   -3.023787950408
              30 C      6.665289040563   -7.192904502605   -2.104492769433
              31 C      6.147347591938   -6.779841953497   -0.877287216501
              32 C      6.065141428200   -5.421880556300   -0.572548689744
              33 C     11.189367539102    0.623501310499   -0.442301287344
              34 C     11.719018714727    1.283727994156    0.676474541732
              35 C     13.097749737448    1.409278488268    0.837822727152
              36 C     13.966253716763    0.882790949726   -0.119428767710
              37 C     13.448065447368    0.228084567432   -1.237540693827
              38 C     12.069780347128    0.097946596540   -1.398291554909
              39 C      9.609071340750    2.960521996397   -1.108222321521
              40 C      8.601630368162    3.838557903654   -1.356145682886
              41 C      5.989372687221    5.186929015282   -1.376839779986
              42 C      5.211071310196    5.636213673315   -2.452575826538
              43 C      5.059035067931    6.999292982359   -2.696174571350
              44 C      5.676068874249    7.932269504532   -1.862737270328
              45 C      6.445906845409    7.494769266074   -0.784992298944
              46 C      6.602665905251    6.131682312230   -0.542829267706
              47 N      4.887983838844    1.668715182644   -0.554390126217
              48 H     -2.032520097299   -0.264608434114    1.888143345523
              49 H     -1.563973187445    0.924348794406   -0.252508025004
              50 H      0.766879280670    1.144311919661   -1.069238993271
              51 H      2.184558178650   -1.006615976492    2.382596300925
              52 H     -0.148411462901   -1.231750466018    3.201961063708
              53 H      3.586263410609    4.744549899780   -0.345966627037
              54 H     10.889825938572   -2.081223190607   -0.475682092356
              55 H      9.084690492354   -4.021237054118   -1.002061965203
              56 Ni     6.324753906791    0.356686634435   -0.714536818229
              57 H      3.816395869219   -4.152732604634   -1.151812599588
              58 H      1.974140662328   -2.412998211511   -0.220183430014
              59 H      7.374290093244   -4.137393522761   -3.439915006941
              60 H      7.514215747729   -6.557054844415   -3.986544634495
              61 H      6.728721182012   -8.257985947344   -2.342548426683
              62 H      5.809139724176   -7.520147856148   -0.148128541139
              63 H      5.672589532600   -5.103634890548    0.395505538045
              64 H     11.038881003853    1.697514673127    1.425695324349
              65 H     13.495429310611    1.921734279809    1.717778397866
              66 H     15.047172703904    0.985509456163    0.004198809131
              67 H     14.122287589871   -0.179642427420   -1.994972744777
              68 H     11.666834771239   -0.402522287669   -2.282458022992
              69 H     10.681199563727    3.137833329635   -1.151011714247
              70 H      8.679630255822    4.887203022467   -1.632796136390
              71 H      4.726396800638    4.905852507439   -3.104895173376
              72 H      4.454172338840    7.333620333568   -3.542431999138
              73 H      5.553487254526    9.001322812478   -2.051250930692
              74 H      6.923119166951    8.220154136916   -0.121842906760
              75 H      7.192310956502    5.791803646089    0.311517649461
              76 H      1.929188522636    2.799598449838    0.532541424407
              77 C      6.063827248172    1.427095673849    2.180024886803
              78 O      6.838627224989    2.245912520897    2.262048325856
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     100 
    Coordinates:
               0 C     -1.011676857164   -0.169024823943    1.521270342523
               1 C     -0.744933311712    0.511419447573    0.332672692744
               2 C      0.566320304040    0.642135960911   -0.121852281738
               3 C      1.631176163152    0.092096749484    0.606471413261
               4 C      1.352252066788   -0.594676735906    1.796402806639
               5 C      0.040321298905   -0.721750811855    2.251455831052
               6 C      3.031465764181    0.196976558143    0.121356038501
               7 C      3.620835835604    1.447592957141   -0.057577260833
               8 C      2.932541219852    2.694073600249    0.137303696583
               9 C      3.764292395598    3.673484921126   -0.308594520872
              10 C      4.981620581409    3.026939105095   -0.717637271108
              11 C      6.119573160647    3.731023675499   -1.112415916724
              12 C      7.370675116350    3.120180648637   -1.161148941944
              13 N      7.625838171252    1.799229212343   -0.879098535451
              14 C      8.991658422439    1.695831782919   -0.825424922314
              15 C      9.717578537302    0.523260980391   -0.614516717107
              16 C      9.102751755816   -0.726180336808   -0.655756933376
              17 C      9.822314637451   -1.971979399228   -0.642442128111
              18 C      8.916303189130   -2.948462575070   -0.912868842715
              19 C      7.635562154396   -2.304614928438   -1.022651054163
              20 N      7.759694036583   -0.950883098899   -0.849108597047
              21 C      6.438035920793   -3.005514152600   -1.172518694565
              22 C      5.206611566360   -2.396644045179   -0.934097810348
              23 C      3.958834185019   -3.108643907113   -0.887337481801
              24 C      3.028842287517   -2.235393197689   -0.417240506533
              25 C      3.699013752105   -0.976563006011   -0.238500182782
              26 N      5.023887878108   -1.081580167938   -0.574932657276
              27 C      6.501701400536   -4.455708945048   -1.488391191830
              28 C      7.036850584010   -4.883889029962   -2.711664016840
              29 C      7.114751345301   -6.242265278371   -3.013721932455
              30 C      6.667058351879   -7.191698066990   -2.094955400212
              31 C      6.141930274692   -6.775618121734   -0.871302301410
              32 C      6.059231646817   -5.417384640883   -0.569745849963
              33 C     11.190501294642    0.625275735970   -0.446610311626
              34 C     11.722995764912    1.295265077316    0.664541120702
              35 C     13.102269221061    1.418704415664    0.823725912520
              36 C     13.968928394520    0.880572443555   -0.128814207596
              37 C     13.448096262634    0.217791163469   -1.240726108550
              38 C     12.069171524388    0.090152522084   -1.399377870326
              39 C      9.608863632870    2.960089767313   -1.122463613444
              40 C      8.599684175415    3.837177752966   -1.368341648023
              41 C      5.989347413316    5.187519630913   -1.373001264293
              42 C      5.211312600586    5.637002830424   -2.448858295993
              43 C      5.060251771763    7.000509566947   -2.692995649909
              44 C      5.677709608642    7.933017464430   -1.859409415932
              45 C      6.446855567925    7.495000132882   -0.781068328583
              46 C      6.603003212276    6.131564308440   -0.538800324067
              47 N      4.886282566510    1.669735350994   -0.551797483507
              48 H     -2.040408748990   -0.272076018348    1.876020221794
              49 H     -1.564326470130    0.938113566835   -0.250961653549
              50 H      0.768744938832    1.160650993098   -1.061890411352
              51 H      2.175425047655   -1.027608605614    2.370203459982
              52 H     -0.160679762554   -1.256163219310    3.183115829527
              53 H      3.592014796466    4.747107565339   -0.325273109818
              54 H     10.889508107004   -2.079508707511   -0.465460755342
              55 H      9.083398314733   -4.020256356985   -0.991562669037
              56 Ni     6.326079848864    0.359460831603   -0.711391648889
              57 H      3.816888751702   -4.148478699586   -1.169380191911
              58 H      1.970052547182   -2.411340489751   -0.241644103306
              59 H      7.387680801592   -4.141230446414   -3.432297665340
              60 H      7.528055216833   -6.561163928084   -3.973758026830
              61 H      6.730906187503   -8.256919015998   -2.330652512830
              62 H      5.798797413422   -7.513621286390   -0.142385378991
              63 H      5.661195978612   -5.096506964373    0.395656601800
              64 H     11.044520016075    1.718100053084    1.410133083493
              65 H     13.501968769948    1.938845714380    1.697926806431
              66 H     15.050541501209    0.980849999669   -0.006501901112
              67 H     14.120727228969   -0.198315020958   -1.995169392271
              68 H     11.664744628644   -0.416178934189   -2.279308587828
              69 H     10.681095787185    3.135338219740   -1.171666244863
              70 H      8.673751306259    4.885173776345   -1.648938442955
              71 H      4.726422844330    4.906463691771   -3.100751073789
              72 H      4.456027012271    7.335392371218   -3.539625691138
              73 H      5.555984236791    9.002381999604   -2.048190493911
              74 H      6.924259904379    8.220211813515   -0.117966676841
              75 H      7.193130533464    5.791133402595    0.315194701738
              76 H      1.934171760395    2.801124267313    0.553619441770
              77 C      6.089446639313    1.406957775689    2.180928155489
              78 O      6.823769015424    2.258225158503    2.291678946720
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     101 
    Coordinates:
               0 C     -1.027772099718   -0.178113643328    1.478483524258
               1 C     -0.748471091515    0.517263546114    0.301334859017
               2 C      0.567155030550    0.651428509374   -0.139000991858
               3 C      1.624541922664    0.089539149276    0.590582233855
               4 C      1.333139630065   -0.611657296792    1.769670301125
               5 C      0.016898650644   -0.741999383958    2.210764203847
               6 C      3.028842098785    0.194950936519    0.117486062734
               7 C      3.620758505167    1.445291430145   -0.050125491326
               8 C      2.936361737638    2.692067011030    0.158691052732
               9 C      3.768751339215    3.673017578238   -0.280353394255
              10 C      4.983036743281    3.026972348455   -0.698470462272
              11 C      6.119625533137    3.730140026122   -1.096743945099
              12 C      7.368880655600    3.117120257344   -1.158720076155
              13 N      7.627812660393    1.796111921099   -0.878426124746
              14 C      8.994079864432    1.694502341687   -0.838793563617
              15 C      9.721500019974    0.523799251951   -0.625127087047
              16 C      9.106390010855   -0.725606061502   -0.654047734426
              17 C      9.827884336639   -1.971265055345   -0.634579446519
              18 C      8.922813417810   -2.950121057030   -0.897460167076
              19 C      7.640787402052   -2.308448526135   -1.009987781240
              20 N      7.762449840766   -0.954560260254   -0.841628243714
              21 C      6.443172824841   -3.008222403119   -1.163355985452
              22 C      5.211159305113   -2.396594729947   -0.935086541715
              23 C      3.961635858760   -3.106797978306   -0.902386242751
              24 C      3.027518904241   -2.233579363960   -0.438773554252
              25 C      3.698041848351   -0.976904593580   -0.246005470070
              26 N      5.025860581382   -1.081843687952   -0.573524766205
              27 C      6.505346474175   -4.460154405566   -1.469802536617
              28 C      7.049440335706   -4.899331054766   -2.685332579173
              29 C      7.125405494401   -6.259856847829   -2.976111843569
              30 C      6.667292827996   -7.200368740431   -2.053369608208
              31 C      6.133354464455   -6.773317053311   -0.837102282448
              32 C      6.052312442962   -5.412940271835   -0.547154156060
              33 C     11.195547838970    0.627390359989   -0.469151526668
              34 C     11.736550394053    1.308240213735    0.630526884776
              35 C     13.116836521771    1.432259049469    0.778694499313
              36 C     13.976371933907    0.884169180400   -0.174279046326
              37 C     13.447376971589    0.211861962410   -1.276294052521
              38 C     12.067437028629    0.083796721697   -1.423792780183
              39 C      9.607441528345    2.958691577500   -1.144198931865
              40 C      8.594930979792    3.834939065049   -1.379085455003
              41 C      5.991294686058    5.188820629536   -1.349423949433
              42 C      5.213289756203    5.645661648652   -2.421727337530
              43 C      5.066131711015    7.011434218276   -2.658953821338
              44 C      5.687040255865    7.938000105695   -1.821272783786
              45 C      6.455808104323    7.492241174057   -0.745916394069
              46 C      6.608606606924    6.126712307285   -0.511148624309
              47 N      4.886446832563    1.668447406453   -0.545207839226
              48 H     -2.059790095740   -0.284660250873    1.821718025179
              49 H     -1.561590499689    0.953047441873   -0.283873763332
              50 H      0.778916534550    1.180635218594   -1.071088754594
              51 H      2.150591695077   -1.053262585909    2.345364028126
              52 H     -0.193872471964   -1.287878642357    3.133663732147
              53 H      3.600281148755    4.747587194068   -0.287621821618
              54 H     10.896193182013   -2.075880753652   -0.460059288367
              55 H      9.089880279496   -4.021962582235   -0.971426364448
              56 Ni     6.328717732031    0.357772657573   -0.706387090135
              57 H      3.820231164001   -4.145251910190   -1.190785501942
              58 H      1.966651616651   -2.408019694142   -0.276038141754
              59 H      7.408556838402   -4.163840255871   -3.409010759176
              60 H      7.545500379400   -6.587463409195   -3.930426269576
              61 H      6.729770886534   -8.267246481174   -2.280263357106
              62 H      5.782071634184   -7.504161918151   -0.104951197983
              63 H      5.647136734318   -5.082954934186    0.412442918186
              64 H     11.063932509451    1.739214034434    1.376459477847
              65 H     13.522973992931    1.961178376879    1.644250333139
              66 H     15.058887589913    0.984250755297   -0.060262282948
              67 H     14.114188404035   -0.211215907592   -2.031848407806
              68 H     11.657058258547   -0.429250462181   -2.296625831821
              69 H     10.679557035671    3.132631551532   -1.204524123581
              70 H      8.663149678652    4.883010881238   -1.660281431347
              71 H      4.725880029048    4.919408331040   -3.076535495099
              72 H      4.462575585452    7.352568628290   -3.503293427360
              73 H      5.568469861880    9.009039398689   -2.004606407190
              74 H      6.935891218891    8.212884248243   -0.079840758352
              75 H      7.199612250366    5.779830151131    0.339379024981
              76 H      1.939368871336    2.797366749970    0.578508644010
              77 C      6.080999331310    1.425890639765    2.181268521573
              78 O      6.743170903669    2.334858016479    2.289518766817
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     102 
    Coordinates:
               0 C     -1.044634705975   -0.184307553670    1.430875857582
               1 C     -0.751503152124    0.526572348735    0.266290591875
               2 C      0.568822147142    0.662685276658   -0.159090775517
               3 C      1.617606710711    0.087173115568    0.571860601008
               4 C      1.312374027769   -0.628765749101    1.739043012334
               5 C     -0.008486163301   -0.760983967323    2.165311980743
               6 C      3.026089070471    0.193236405891    0.111949078012
               7 C      3.620649027584    1.443027059798   -0.042039305568
               8 C      2.939914901604    2.689730913168    0.180614200284
               9 C      3.773386248578    3.672377520738   -0.250483399391
              10 C      4.984586478753    3.027081774811   -0.678127639152
              11 C      6.119726876156    3.729712218827   -1.079641213220
              12 C      7.366994334921    3.114608060111   -1.154427328789
              13 N      7.629164402869    1.793457547916   -0.875658504336
              14 C      8.995880013125    1.693125299513   -0.851247460061
              15 C      9.725055540375    0.524572894938   -0.635771371767
              16 C      9.109978624247   -0.724574130288   -0.651134355424
              17 C      9.833702424055   -1.969670658867   -0.625715947094
              18 C      8.929649278317   -2.951426199197   -0.879588229795
              19 C      7.646281836207   -2.312341192412   -0.994118279746
              20 N      7.765242371090   -0.957975500780   -0.832225247150
              21 C      6.448466776832   -3.011578508108   -1.151465423474
              22 C      5.215109019793   -2.397163293367   -0.935396867596
              23 C      3.963744755102   -3.104943780554   -0.918392958566
              24 C      3.025762888989   -2.230931449364   -0.462532031135
              25 C      3.696759150776   -0.976433635994   -0.256072772946
              26 N      5.027637830042   -1.082686135964   -0.572660620895
              27 C      6.509806680957   -4.465476359135   -1.448291117052
              28 C      7.063807990678   -4.915726476305   -2.655424259266
              29 C      7.138675312468   -6.278631361604   -2.934412837365
              30 C      6.669999418830   -7.210351983184   -2.007866288122
              31 C      6.126116003598   -6.772223189758   -0.799728846157
              32 C      6.045883770358   -5.409525818177   -0.521897485825
              33 C     11.200313588837    0.629648808249   -0.493596006931
              34 C     11.751218833220    1.319287216521    0.595113098319
              35 C     13.132450012070    1.444693163814    0.730036557086
              36 C     13.983274663118    0.889093461143   -0.225706070336
              37 C     13.444720006844    0.208370417330   -1.317708012588
              38 C     12.063875701477    0.078960008568   -1.451779865985
              39 C      9.605157877089    2.956965130562   -1.166833793130
              40 C      8.590097528832    3.832762621647   -1.389057174601
              41 C      5.993365440717    5.190385842128   -1.324112880896
              42 C      5.214061368162    5.654900947990   -2.391794912571
              43 C      5.070328960596    7.022718747485   -2.621334934848
              44 C      5.695834172201    7.943035751030   -1.780216294023
              45 C      6.465817466627    7.489329644274   -0.709108812305
              46 C      6.615543678297    6.121881840494   -0.482443893503
              47 N      4.886435461694    1.667282324089   -0.536777597437
              48 H     -2.080295556590   -0.292830553755    1.762231501119
              49 H     -1.557612563596    0.973105184696   -0.320323946902
              50 H      0.791109390079    1.203677902286   -1.082048794228
              51 H      2.123062560113   -1.080220194489    2.316668483360
              52 H     -0.230150140431   -1.318575282040    3.078704179934
              53 H      3.608383533444    4.747656785336   -0.247763826790
              54 H     10.903077242168   -2.071079732933   -0.454866085249
              55 H      9.097501187259   -4.023322642298   -0.948544281247
              56 Ni     6.330082306932    0.355766139245   -0.699138660644
              57 H      3.822617527371   -4.142073573447   -1.212225991752
              58 H      1.962702217445   -2.403627846190   -0.312846649268
              59 H      7.431565433125   -4.187227242294   -3.381950581247
              60 H      7.566506432350   -6.615039079734   -3.882398986166
              61 H      6.731958521957   -8.279022511425   -2.225471806521
              62 H      5.766494504290   -7.495985376556   -0.064523223979
              63 H      5.632745706329   -5.070268395173    0.431252617951
              64 H     11.085558811686    1.756469406355    1.343228810852
              65 H     13.546136667530    1.981000150812    1.587190909940
              66 H     15.066494748704    0.989873635717   -0.121901578901
              67 H     14.104532250363   -0.220139644581   -2.075925269505
              68 H     11.646303488240   -0.440187686099   -2.317238623754
              69 H     10.676303910934    3.129648541849   -1.240665758383
              70 H      8.653211129842    4.880857210812   -1.671723492908
              71 H      4.723248464456    4.933348628599   -3.049232497183
              72 H      4.466164651898    7.370224151245   -3.462446867931
              73 H      5.580028373984    9.015585237842   -1.957561780194
              74 H      6.949541399902    8.205142941610   -0.040493124507
              75 H      7.208376353504    5.768422083806    0.363880372305
              76 H      1.944102842264    2.793214178432    0.603085686675
              77 C      6.076134146350    1.437568197245    2.182846062117
              78 O      6.661450807318    2.398391966286    2.290123040323
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     103 
    Coordinates:
               0 C     -1.057425118889   -0.181872223837    1.401342460730
               1 C     -0.756475815474    0.531081299300    0.240045721970
               2 C      0.566584478095    0.665389137190   -0.177709655723
               3 C      1.610769131846    0.086202480887    0.556567768421
               4 C      1.297673808022   -0.631109253839    1.721280551949
               5 C     -0.025674761080   -0.761304569808    2.140121075987
               6 C      3.021881546000    0.190754697822    0.103961186017
               7 C      3.618201372002    1.441524492447   -0.041089719224
               8 C      2.938792854827    2.687902977846    0.187773023554
               9 C      3.773274107561    3.672407480516   -0.238176699770
              10 C      4.984491039270    3.029159173595   -0.668111125673
              11 C      6.120598387080    3.732405340081   -1.068562980208
              12 C      7.367888712503    3.117190240576   -1.148830563947
              13 N      7.629970239771    1.795426437145   -0.873044674292
              14 C      8.996807664849    1.693136829967   -0.857522607555
              15 C      9.726738390855    0.524460185599   -0.644502361003
              16 C      9.111695429253   -0.724660553178   -0.651928765627
              17 C      9.834649631129   -1.969965048671   -0.624152823585
              18 C      8.928902862265   -2.951851063191   -0.870021449226
              19 C      7.646115476944   -2.312005653216   -0.982419086577
              20 N      7.766381593307   -0.957224086242   -0.826893931404
              21 C      6.449202704068   -3.011857142716   -1.140331884771
              22 C      5.215083493768   -2.398255930117   -0.933018959184
              23 C      3.964468542671   -3.107845441811   -0.923297345116
              24 C      3.022756740734   -2.234372943241   -0.474716411696
              25 C      3.692054292818   -0.979331953848   -0.266368596014
              26 N      5.023700357163   -1.082957965072   -0.576399620446
              27 C      6.512656094405   -4.467168450850   -1.430926991601
              28 C      7.071173359735   -4.922431238013   -2.634242019278
              29 C      7.148907312450   -6.286667832746   -2.906996251171
              30 C      6.678247003039   -7.214780505613   -1.977798024276
              31 C      6.129893469328   -6.771766973640   -0.773249955849
              32 C      6.047056406344   -5.407852372697   -0.501586286567
              33 C     11.202649656330    0.629875300139   -0.511506155591
              34 C     11.760427264483    1.318409465366    0.573560233069
              35 C     13.142568123576    1.444955521565    0.699330522824
              36 C     13.987602840772    0.891223733220   -0.261831443741
              37 C     13.442427303624    0.211555254632   -1.351061128353
              38 C     12.060777498353    0.081223053289   -1.475850575999
              39 C      9.605690804095    2.957355603291   -1.172115651335
              40 C      8.590054419111    3.835329556806   -1.387082584261
              41 C      5.995364959189    5.194280694861   -1.308182592765
              42 C      5.217737017741    5.661912677420   -2.375660647396
              43 C      5.075236711155    7.030503503147   -2.601264182637
              44 C      5.700327002137    7.948041867995   -1.756789090620
              45 C      6.469089072808    7.491175352369   -0.686129729022
              46 C      6.617831510280    6.123105244226   -0.463538223141
              47 N      4.884992790792    1.668273229014   -0.532946279676
              48 H     -2.095216797372   -0.288963148584    1.727006067423
              49 H     -1.559014647393    0.980810093421   -0.349215927976
              50 H      0.794974072771    1.208427724488   -1.098021877720
              51 H      2.104888435206   -1.084141739919    2.302456090995
              52 H     -0.253352138844   -1.319633847075    3.051559173600
              53 H      3.609178248167    4.747836209485   -0.230841059417
              54 H     10.904210062003   -2.071008289767   -0.458614997070
              55 H      9.095514446051   -4.024218645994   -0.936620170960
              56 Ni     6.329692278090    0.357137164267   -0.696987082263
              57 H      3.826967422455   -4.146216448686   -1.214844473224
              58 H      1.959081021233   -2.407451332266   -0.330910900894
              59 H      7.440712016959   -4.196740000947   -3.362741218492
              60 H      7.580562567895   -6.626604019065   -3.852084003526
              61 H      6.742156871879   -8.284427179767   -2.190578495905
              62 H      5.768789920351   -7.492668286649   -0.035840152843
              63 H      5.630507639643   -5.064316553590    0.448755253773
              64 H     11.099849290718    1.754406240354    1.326385169433
              65 H     13.561789453933    1.980861614764    1.553697797423
              66 H     15.071478194626    0.992435738214   -0.164575712018
              67 H     14.097410481465   -0.215433622625   -2.114273733458
              68 H     11.637943796784   -0.437078528045   -2.339006554059
              69 H     10.677235262307    3.128588720895   -1.249276262370
              70 H      8.652149383222    4.883759498143   -1.667055517987
              71 H      4.727679352162    4.942358347393   -3.035711866636
              72 H      4.472608504427    7.380851953844   -3.442162224556
              73 H      5.585583209860    9.021043546716   -1.931110680568
              74 H      6.952706266228    8.205001662963   -0.015108134895
              75 H      7.209871436047    5.766452831286    0.381991395285
              76 H      1.942679603915    2.789889821422    0.609728195537
              77 C      6.101909963930    1.402833717996    2.171250982226
              78 O      6.611717600174    2.398539129360    2.331759450942
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     104 
    Coordinates:
               0 C     -1.050313563227   -0.173230824885    1.410711638633
               1 C     -0.754317377201    0.523787555884    0.239035807232
               2 C      0.567018218745    0.654741743860   -0.183648880129
               3 C      1.613791962869    0.088512010365    0.556195542504
               4 C      1.305774326340   -0.613655852034    1.731108697268
               5 C     -0.015541041206   -0.740083256427    2.155072379363
               6 C      3.023479385252    0.191244311178    0.099911739426
               7 C      3.618412757348    1.441804892635   -0.049444834792
               8 C      2.936441296838    2.687277831436    0.174462449428
               9 C      3.770965871740    3.671383459061   -0.252349921320
              10 C      4.983574380188    3.028337133809   -0.677378389112
              11 C      6.121329384861    3.731919880073   -1.071735474619
              12 C      7.369560505517    3.117548621858   -1.146822103038
              13 N      7.629741467325    1.794608591475   -0.876659723271
              14 C      8.997087545109    1.690962042515   -0.855874279591
              15 C      9.727045171113    0.520492830364   -0.648697365463
              16 C      9.112886509817   -0.730615782518   -0.661340157801
              17 C      9.834834861268   -1.975196326526   -0.638610707838
              18 C      8.926120125225   -2.955853520138   -0.881120402387
              19 C      7.643942299239   -2.314126574206   -0.991312201139
              20 N      7.766990768621   -0.959087504291   -0.834166705533
              21 C      6.447046528744   -3.014202675840   -1.144622940899
              22 C      5.213800188879   -2.401187783691   -0.933065998619
              23 C      3.964426587831   -3.112813511412   -0.909491712106
              24 C      3.023925896074   -2.237337474862   -0.461603180236
              25 C      3.691847989412   -0.979670932010   -0.266776769360
              26 N      5.022176332488   -1.083398338186   -0.584141977153
              27 C      6.511108682250   -4.469605249522   -1.433944472208
              28 C      7.061212998118   -4.923592729682   -2.641096069384
              29 C      7.141193951475   -6.287398938907   -2.914115547979
              30 C      6.680009870457   -7.216191781533   -1.981382852388
              31 C      6.139532016205   -6.774545309004   -0.773014351248
              32 C      6.055345444175   -5.411294212472   -0.500631337522
              33 C     11.202409328985    0.627423732138   -0.511071314060
              34 C     11.755224459815    1.304028184065    0.583904385394
              35 C     13.136993051622    1.433034544229    0.713876915899
              36 C     13.985973014053    0.893637263314   -0.252081807841
              37 C     13.445588695173    0.225483087137   -1.350961659204
              38 C     12.064435990195    0.092780130215   -1.479967689983
              39 C      9.607268691050    2.957037497213   -1.158976068991
              40 C      8.593206664484    3.836819862377   -1.374757765172
              41 C      5.996250853246    5.194050282969   -1.310208778887
              42 C      5.220957917958    5.662725516986   -2.378934522339
              43 C      5.077282451182    7.031607531733   -2.602031248806
              44 C      5.699070494711    7.948661516783   -1.754876526053
              45 C      6.466068636362    7.490953165696   -0.683322088186
              46 C      6.615476616024    6.122707361562   -0.462695893022
              47 N      4.885637987351    1.667612547129   -0.540147724830
              48 H     -2.086708770258   -0.277470827282    1.740587324382
              49 H     -1.559386780831    0.963449468995   -0.354164124835
              50 H      0.792334809197    1.186227123888   -1.111099241922
              51 H      2.115597020615   -1.056673999031    2.316099376706
              52 H     -0.239268330847   -1.285791086775    3.074831479992
              53 H      3.604279634344    4.746326353671   -0.248120454373
              54 H     10.905438764578   -2.077630516207   -0.474680773695
              55 H      9.093422439882   -4.027677726405   -0.947587186406
              56 Ni     6.329469699149    0.354876010595   -0.703560373542
              57 H      3.827296531250   -4.154572193477   -1.190046447461
              58 H      1.961606576017   -2.411321944110   -0.308714773786
              59 H      7.423263986321   -4.197016910087   -3.372309827911
              60 H      7.566984712932   -6.625776507824   -3.862177140766
              61 H      6.744993449988   -8.285367872330   -2.194559862422
              62 H      5.785779752621   -7.496092529055   -0.032916047189
              63 H      5.645082665842   -5.068197777885    0.452435089308
              64 H     11.091751468306    1.728869718311    1.341070633049
              65 H     13.552726509884    1.959705334492    1.575733656866
              66 H     15.069278640664    0.996847352695   -0.151228007726
              67 H     14.103342419188   -0.190522685551   -2.118147018428
              68 H     11.644979937367   -0.416991859499   -2.349898711801
              69 H     10.678718565394    3.130363038279   -1.228492531032
              70 H      8.659334302776    4.886219520700   -1.650004902870
              71 H      4.733200136572    4.944079538773   -3.041662358982
              72 H      4.475827000504    7.382792727699   -3.443503660631
              73 H      5.583307716025    9.021722940242   -1.927604492013
              74 H      6.947499884446    8.204116026676   -0.010087475505
              75 H      7.205446065381    5.764825485769    0.383890368394
              76 H      1.938858498379    2.789985335381    0.594201570313
              77 C      6.098249370849    1.399446199683    2.151780196879
              78 O      6.567078129367    2.414469709756    2.315871604768
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     105 
    Coordinates:
               0 C     -1.045957052979   -0.169389358996    1.409299394199
               1 C     -0.751949515656    0.519289907771    0.232334182119
               2 C      0.568681653999    0.648846250012   -0.191899479847
               3 C      1.616183935077    0.089618521807    0.551842710751
               4 C      1.310128355589   -0.605004873726    1.731657260060
               5 C     -0.010233662679   -0.729492333840    2.157470138089
               6 C      3.025289957963    0.191741032280    0.094328915832
               7 C      3.619446952222    1.442247941971   -0.055284704297
               8 C      2.936178315720    2.686756214258    0.168052758682
               9 C      3.770751215091    3.671274223441   -0.258162919532
              10 C      4.983430716690    3.028630406883   -0.682482098582
              11 C      6.122449741365    3.732474238606   -1.072301989164
              12 C      7.370797786918    3.118104533821   -1.146119102435
              13 N      7.629234507914    1.794051247013   -0.880922815898
              14 C      8.997348535386    1.688939427680   -0.859004928105
              15 C      9.727832872551    0.517740951824   -0.655458786219
              16 C      9.114630513580   -0.734740895804   -0.669386144558
              17 C      9.836316937584   -1.978201250868   -0.650393858284
              18 C      8.925417966554   -2.958858095884   -0.888180918243
              19 C      7.643505684073   -2.316394783420   -0.995699626580
              20 N      7.768065463636   -0.960730457674   -0.839503837493
              21 C      6.446797579568   -3.017511332055   -1.144954091303
              22 C      5.213594937446   -2.404470215723   -0.931972657156
              23 C      3.964842776775   -3.116799523143   -0.898639919313
              24 C      3.025088613219   -2.238631004414   -0.453900901172
              25 C      3.692363752510   -0.979203240539   -0.269840761746
              26 N      5.022321243146   -1.084514826985   -0.590025408337
              27 C      6.511603058325   -4.473496601503   -1.431034906539
              28 C      7.055762548951   -4.928721842160   -2.639949761247
              29 C      7.136619206458   -6.292872255841   -2.910968971439
              30 C      6.681206009019   -7.220655509238   -1.974550449200
              31 C      6.146148819103   -6.777771196164   -0.764468739269
              32 C      6.061793692016   -5.414384645205   -0.493741675055
              33 C     11.203162710262    0.625788106462   -0.515606298549
              34 C     11.753285253717    1.293379265152    0.586344445383
              35 C     13.134909963472    1.424272479956    0.718226936797
              36 C     13.985888201725    0.895592613545   -0.251787835254
              37 C     13.448113905579    0.235211317341   -1.356744736612
              38 C     12.067244493101    0.100460216896   -1.487582318010
              39 C      9.607782958473    2.955925055387   -1.156783924834
              40 C      8.595204267970    3.837446111102   -1.369747327360
              41 C      5.998151305867    5.195097966537   -1.306958058859
              42 C      5.222064282845    5.667326264796   -2.373613232154
              43 C      5.078095771179    7.036961267648   -2.591616618107
              44 C      5.700386965788    7.951508704094   -1.742175905193
              45 C      6.468456946584    7.490371220105   -0.672783910489
              46 C      6.617835590446    6.121445452822   -0.456897133976
              47 N      4.886432403762    1.667881718197   -0.545472790233
              48 H     -2.081765320734   -0.272344072529    1.740646112853
              49 H     -1.557945453251    0.953086326249   -0.363739413144
              50 H      0.793121783742    1.174505623998   -1.122877106466
              51 H      2.120918400067   -1.042888016436    2.318975661903
              52 H     -0.232442399482   -1.268840140533    3.081339980894
              53 H      3.602342536942    4.745919418356   -0.253695519249
              54 H     10.907678310712   -2.080905280757   -0.489872234054
              55 H      9.094141973051   -4.030395301627   -0.954206831680
              56 Ni     6.329582025847    0.353355174120   -0.708241343210
              57 H      3.827618742708   -4.161140651086   -1.169473435091
              58 H      1.963344755825   -2.412670552648   -0.295134340338
              59 H      7.412893364066   -4.202742704004   -3.374171173612
              60 H      7.558230764215   -6.631817719497   -3.860431957623
              61 H      6.746258591090   -8.290032434903   -2.186391946361
              62 H      5.796484927237   -7.498581241270   -0.021652037288
              63 H      5.655401963133   -5.069715048713    0.460210208322
              64 H     11.088338166789    1.709812096712    1.347171014508
              65 H     13.548827571713    1.944079404028    1.585221078446
              66 H     15.068736962668    1.000681984051   -0.149460866354
              67 H     14.107172113275   -0.173007521391   -2.126941181179
              68 H     11.649515249552   -0.403776107809   -2.361636725973
              69 H     10.678717166087    3.130611448363   -1.224076787137
              70 H      8.664631852920    4.887501400416   -1.641884895493
              71 H      4.733645663892    4.951147739324   -3.038754265296
              72 H      4.475611413941    7.390924485328   -3.431306264464
              73 H      5.584216230340    9.025087841410   -1.911205354912
              74 H      6.950527681606    8.201328047787    0.002426731447
              75 H      7.207971370828    5.760284321611    0.388279840497
              76 H      1.938163374851    2.789696400783    0.587151761553
              77 C      6.096339647689    1.402590253277    2.128532179688
              78 O      6.481093430777    2.453018413167    2.289395907546
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     106 
    Coordinates:
               0 C     -1.040447914448   -0.166648048790    1.414360405908
               1 C     -0.748735125527    0.520051136865    0.235827344325
               2 C      0.571017570892    0.648525291588   -0.191031984679
               3 C      1.619513264147    0.090059425686    0.551909931588
               4 C      1.315613306343   -0.602781793669    1.733131913105
               5 C     -0.003729521140   -0.725960874842    2.161699748768
               6 C      3.027743886594    0.192141263343    0.091939578536
               7 C      3.621429745976    1.442633761131   -0.057704791244
               8 C      2.938026920129    2.686741480971    0.165955035436
               9 C      3.772038431191    3.671352346992   -0.261643694974
              10 C      4.983822707061    3.028642963956   -0.687803434892
              11 C      6.123499407548    3.732505584954   -1.075761488374
              12 C      7.372021394365    3.118142870600   -1.148191728073
              13 N      7.629012228281    1.793769258480   -0.883879455102
              14 C      8.997605379108    1.687252718189   -0.861322717436
              15 C      9.728104714884    0.515903319908   -0.658690293477
              16 C      9.115675268204   -0.737271253317   -0.672583370608
              17 C      9.837230447150   -1.979978402795   -0.654628679610
              18 C      8.925225622900   -2.960574900232   -0.890347251178
              19 C      7.643554762419   -2.317657501763   -0.997073572029
              20 N      7.769005444804   -0.961641672643   -0.841612993347
              21 C      6.446940544094   -3.019551104488   -1.144877191318
              22 C      5.213685356928   -2.406525284414   -0.932023477600
              23 C      3.965231511082   -3.118752991435   -0.894960207711
              24 C      3.026399210266   -2.238747025709   -0.451773516306
              25 C      3.693651714036   -0.978510914554   -0.272972193634
              26 N      5.023351528213   -1.085546091139   -0.594103580438
              27 C      6.512098817932   -4.475726074165   -1.430576736611
              28 C      7.053527557956   -4.930496379318   -2.640740505309
              29 C      7.134562424332   -6.294681076422   -2.912129977582
              30 C      6.681660766147   -7.222884566947   -1.974913825503
              31 C      6.148989175927   -6.780426811317   -0.763702249860
              32 C      6.064712009773   -5.417141975590   -0.492441951184
              33 C     11.203148301745    0.624598777147   -0.516397593463
              34 C     11.750557372858    1.287226036949    0.590200584014
              35 C     13.131846334735    1.418789321112    0.724957435636
              36 C     13.984967285778    0.895653788733   -0.246205841338
              37 C     13.449779085873    0.239635341768   -1.355195732967
              38 C     12.069237549465    0.104082505407   -1.488850438334
              39 C      9.608700786359    2.954144462080   -1.157430401801
              40 C      8.597250690508    3.836668650447   -1.370140295097
              41 C      5.999344510268    5.195175536760   -1.308292643113
              42 C      5.220540273328    5.669426679168   -2.372108005254
              43 C      5.075585259141    7.039349887910   -2.586728620576
              44 C      5.699650602806    7.952441735472   -1.737201547272
              45 C      6.470657273627    7.489377592299   -0.670715691756
              46 C      6.620773277821    6.120174991241   -0.457964053396
              47 N      4.887234488875    1.668011601653   -0.550108212984
              48 H     -2.075566925631   -0.268434773182    1.747991041759
              49 H     -1.555771933390    0.952966147109   -0.359525920678
              50 H      0.794056587372    1.173150903272   -1.122827923136
              51 H      2.127318634892   -1.040128245063    2.319374991986
              52 H     -0.224252235924   -1.263810393131    3.086755799736
              53 H      3.602703888769    4.745927351426   -0.256866185489
              54 H     10.908934796099   -2.082898110908   -0.495214870590
              55 H      9.095100569447   -4.031878896232   -0.955885693646
              56 Ni     6.330289278768    0.352608071104   -0.711087891228
              57 H      3.827594976111   -4.164349457258   -1.161126062746
              58 H      1.965005215514   -2.412526454752   -0.290242009851
              59 H      7.408508945915   -4.204076220629   -3.375692419873
              60 H      7.554311137928   -6.633051691704   -3.862541084372
              61 H      6.746706356328   -8.292222363877   -2.187099124984
              62 H      5.801044818694   -7.501569842718   -0.020365561871
              63 H      5.660032061226   -5.072467075723    0.462140297299
              64 H     11.084003780654    1.698991922961    1.352289176979
              65 H     13.543788074403    1.934509665880    1.595530289907
              66 H     15.067452081096    1.001503185203   -0.141690306972
              67 H     14.110441916258   -0.164765140640   -2.126067824270
              68 H     11.653401021788   -0.397247382700   -2.365688465140
              69 H     10.679455854339    3.129314088189   -1.223713993756
              70 H      8.669225338751    4.886676291954   -1.641750046615
              71 H      4.730535717150    4.954730472634   -3.037692172900
              72 H      4.470643087202    7.394838514219   -3.424083168802
              73 H      5.582518284248    9.026228448084   -1.903685595509
              74 H      6.954198505456    8.199066473519    0.004749382970
              75 H      7.212567343895    5.757131543233    0.385342938509
              76 H      1.940704373180    2.790188798465    0.586398557228
              77 C      6.098827601438    1.406279783209    2.109651811572
              78 O      6.396990197268    2.485652800794    2.264604002597
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     107 
    Coordinates:
               0 C     -1.032774844593   -0.165814196700    1.431091674797
               1 C     -0.746011470185    0.519636900453    0.250508171249
               2 C      0.572010682052    0.647890556134   -0.181924323615
               3 C      1.623456867598    0.090297973932    0.557814437435
               4 C      1.324398047833   -0.601573383168    1.740784531022
               5 C      0.006801350963   -0.724449448660    2.174995236586
               6 C      3.029892357830    0.192673108552    0.092228061264
               7 C      3.622884424849    1.443742194689   -0.060370664404
               8 C      2.939845348916    2.687962598246    0.162559176237
               9 C      3.772996682450    3.672169730727   -0.268829624959
              10 C      4.983947559643    3.029055471909   -0.696958856245
              11 C      6.124454069471    3.733044369525   -1.083739539391
              12 C      7.373522734993    3.119040587823   -1.152168375331
              13 N      7.628514511747    1.794793467062   -0.885797716030
              14 C      8.997335023807    1.686760705710   -0.860036106844
              15 C      9.727397247416    0.515451133550   -0.657428572653
              16 C      9.115208340301   -0.737623426727   -0.674420214362
              17 C      9.836313456316   -1.980163565627   -0.658595875732
              18 C      8.923964338213   -2.960437383285   -0.896097768119
              19 C      7.642803738505   -2.316974793306   -1.001452662266
              20 N      7.768749421836   -0.960740115121   -0.844972806294
              21 C      6.446299453630   -3.019729533815   -1.147997952870
              22 C      5.212768051566   -2.407537746590   -0.932834148036
              23 C      3.964667816458   -3.120015780632   -0.890665803598
              24 C      3.027143633896   -2.239299414623   -0.446870316254
              25 C      3.694533304505   -0.978414209286   -0.273275761867
              26 N      5.023424943917   -1.086181670354   -0.596710039447
              27 C      6.512268740343   -4.475554103735   -1.435652258595
              28 C      7.051512609751   -4.927621146784   -2.647626781408
              29 C      7.132563185980   -6.291394723976   -2.921961096708
              30 C      6.681583803312   -7.221965501440   -1.986099136690
              31 C      6.151068600877   -6.782152564399   -0.773204121503
              32 C      6.066910791246   -5.419301801605   -0.498853429697
              33 C     11.202123619692    0.623797658296   -0.510494744368
              34 C     11.745712475927    1.282817898466    0.600342367364
              35 C     13.126581579262    1.413745733610    0.740309290690
              36 C     13.983090784345    0.893585702100   -0.229514897941
              37 C     13.451639251852    0.240603438935   -1.342052167298
              38 C     12.071471679465    0.105522570222   -1.480910872998
              39 C      9.609856895124    2.952943376464   -1.155896666069
              40 C      8.599820158559    3.836239158809   -1.371733414768
              41 C      6.000273827823    5.195330037761   -1.316530258234
              42 C      5.219329636713    5.669539518920   -2.379014210284
              43 C      5.073930304481    7.039304444582   -2.593384084660
              44 C      5.699734647545    7.952554513618   -1.745160012772
              45 C      6.472991505222    7.489626750196   -0.680131874107
              46 C      6.623423649221    6.120560010150   -0.467473948607
              47 N      4.887139142288    1.668758519634   -0.556100151600
              48 H     -2.066555384191   -0.267170220182    1.769179084050
              49 H     -1.555516558991    0.951591124062   -0.342314131028
              50 H      0.791317780373    1.171687767928   -1.115167250109
              51 H      2.138466022806   -1.038466872908    2.324080647803
              52 H     -0.209903712478   -1.261515714406    3.101488557508
              53 H      3.603043450165    4.746529885702   -0.264718456099
              54 H     10.907677681104   -2.083663295269   -0.499404043087
              55 H      9.094451581364   -4.031779201416   -0.963595288622
              56 Ni     6.330322214543    0.353289357122   -0.714504112738
              57 H      3.826734548957   -4.166226097497   -1.153503501175
              58 H      1.966257071548   -2.413214061569   -0.281322303533
              59 H      7.404634586747   -4.199368243779   -3.381708544226
              60 H      7.550557783471   -6.627563100458   -3.873722855690
              61 H      6.746450152755   -8.291010862836   -2.200669249239
              62 H      5.804432252437   -7.505187217413   -0.030987937407
              63 H      5.663716163406   -5.076736543469    0.456928397729
              64 H     11.076539079715    1.692126405212    1.361474139396
              65 H     13.535550358585    1.926482793907    1.614095714101
              66 H     15.065217537905    0.999253331423   -0.121081698406
              67 H     14.114979045478   -0.161939050495   -2.111561601377
              68 H     11.658507765374   -0.393851989775   -2.360320856466
              69 H     10.680586988925    3.127880702355   -1.220374285724
              70 H      8.674210515735    4.885904429320   -1.644674775875
              71 H      4.728021377285    4.954883081775   -3.043817005599
              72 H      4.467219468264    7.394677306299   -3.429618748965
              73 H      5.582199595766    9.026270606029   -1.911459624655
              74 H      6.957900691848    8.199438515204   -0.005611119459
              75 H      7.216472409348    5.757477648278    0.375055830896
              76 H      1.943720817756    2.792431379509    0.585876238219
              77 C      6.109008662863    1.400150833494    2.092187016120
              78 O      6.318287068172    2.498425683614    2.259214073635
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     108 
    Coordinates:
               0 C     -1.000826020952   -0.162462283779    1.513166523413
               1 C     -0.735271912796    0.516326919571    0.323819965723
               2 C      0.575093100947    0.643538408938   -0.132448005277
               3 C      1.639610941959    0.091282024184    0.593597323401
               4 C      1.361524658775   -0.594318351400    1.784640830890
               5 C      0.051336631710   -0.716583885655    2.242377078620
               6 C      3.038620913989    0.194040198856    0.105414722490
               7 C      3.627771003599    1.445578815285   -0.065769150258
               8 C      2.942776060768    2.690698083790    0.144203008869
               9 C      3.771443591296    3.672288838718   -0.304454300804
              10 C      4.982977140874    3.027143819502   -0.728462020206
              11 C      6.124595216763    3.730807695560   -1.114862526162
              12 C      7.375993878246    3.119188611273   -1.165401435214
              13 N      7.628233633797    1.796727215591   -0.888822304142
              14 C      8.996146176170    1.687784618620   -0.844627728726
              15 C      9.723659258034    0.514836250507   -0.638616425964
              16 C      9.111200136760   -0.738056737480   -0.672728822900
              17 C      9.829851846423   -1.981725849319   -0.662507713586
              18 C      8.917800187990   -2.958700009620   -0.916730438627
              19 C      7.638179058179   -2.312743322641   -1.021570130576
              20 N      7.766272450167   -0.957553275239   -0.855709560946
              21 C      6.441594014944   -3.015715496865   -1.167130287794
              22 C      5.209538207432   -2.406727159444   -0.937102416524
              23 C      3.962763504869   -3.119898853825   -0.880976534490
              24 C      3.031837226708   -2.240448597708   -0.423325046485
              25 C      3.700424440620   -0.978682294233   -0.260378468083
              26 N      5.025111040542   -1.086642744540   -0.597144584539
              27 C      6.507649725396   -4.468403385199   -1.471420258651
              28 C      7.038648100164   -4.903834975940   -2.693187552173
              29 C      7.118277485333   -6.264102603153   -2.986579891053
              30 C      6.674215331517   -7.208085657588   -2.060688855635
              31 C      6.152341954430   -6.784791109169   -0.838435901905
              32 C      6.069384308111   -5.425270760801   -0.544862797600
              33 C     11.196369156221    0.620605422340   -0.471158244141
              34 C     11.724313965957    1.275057332990    0.650544826143
              35 C     13.103044547007    1.401635172273    0.812615158827
              36 C     13.973377037870    0.882339037729   -0.145972704806
              37 C     13.457225777251    0.234150968208   -1.268283386075
              38 C     12.078879756363    0.103172602495   -1.429442500153
              39 C      9.613094368555    2.952583332254   -1.136746840133
              40 C      8.605583703718    3.834475190454   -1.372602493734
              41 C      5.998157797672    5.190297662665   -1.359278954387
              42 C      5.214796174399    5.654937569155   -2.424686057156
              43 C      5.065995011348    7.022209346614   -2.649570145897
              44 C      5.690877630216    7.943217828739   -1.808904993648
              45 C      6.466276314761    7.490061426174   -0.741138433485
              46 C      6.619859604549    6.123334146343   -0.517713145988
              47 N      4.888272405590    1.669041804838   -0.570820415902
              48 H     -2.028711821263   -0.262333927447    1.869949294331
              49 H     -1.555214957900    0.943849238565   -0.258093180102
              50 H      0.777681025300    1.161922420928   -1.072395039816
              51 H      2.185548848278   -1.027669332879    2.356399201261
              52 H     -0.148807777898   -1.248982543890    3.175177371858
              53 H      3.598098896213    4.746100423694   -0.312386807057
              54 H     10.899105265298   -2.088887150016   -0.496207778334
              55 H      9.087608876810   -4.030037502230   -0.992566225829
              56 Ni     6.331848091099    0.354974044860   -0.722956779829
              57 H      3.822944329994   -4.165617746254   -1.143654822505
              58 H      1.973486600538   -2.415108970574   -0.243447014643
              59 H      7.385720051908   -4.165185660010   -3.419804369966
              60 H      7.529436651207   -6.587330050799   -3.945621629601
              61 H      6.737949447136   -8.274550129293   -2.290126427631
              62 H      5.811221472547   -7.518497199558   -0.104060415125
              63 H      5.673143716894   -5.096715769022    0.418503448330
              64 H     11.044259747209    1.683105715996    1.402658294564
              65 H     13.499567315399    1.909648330415    1.694997354249
              66 H     15.054184211923    0.984991393513   -0.020581127768
              67 H     14.131800431356   -0.168183165086   -2.028198172044
              68 H     11.677921931687   -0.392996580948   -2.316371905236
              69 H     10.685117610435    3.128205213639   -1.187440626005
              70 H      8.684836443515    4.882600363440   -1.649414101513
              71 H      4.724241687988    4.934160289417   -3.083449597909
              72 H      4.457314508885    7.369737469720   -3.487854945761
              73 H      5.570594990279    9.015188601262   -1.983116613226
              74 H      6.950018802170    8.206088736692   -0.072334892764
              75 H      7.213388449320    5.768383491850    0.328120222426
              76 H      1.948988331982    2.798163429501    0.571516340356
              77 C      6.120274788383    1.402020974649    2.081115226116
              78 O      6.253616489059    2.511654599799    2.248661754624
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     109 
    Coordinates:
               0 C     -0.985994664651   -0.158253507240    1.549089441560
               1 C     -0.729464617025    0.517948835871    0.356256877026
               2 C      0.577375666411    0.643520619662   -0.110761054810
               3 C      1.646968070671    0.092535958455    0.609312387542
               4 C      1.377978844731   -0.590995171221    1.803248088169
               5 C      0.071089919229   -0.712197428168    2.271283221101
               6 C      3.042638527411    0.195564637551    0.112465471383
               7 C      3.629635612709    1.445602672735   -0.066368079473
               8 C      2.943744875142    2.691288350289    0.138015966778
               9 C      3.771080939302    3.670691909993   -0.316725607488
              10 C      4.982583600309    3.023873881120   -0.740069361935
              11 C      6.123346985208    3.727322558705   -1.128547890662
              12 C      7.374930605483    3.116298577821   -1.170873455851
              13 N      7.628443718155    1.794616923193   -0.887970078593
              14 C      8.995456076669    1.687477691290   -0.837567722388
              15 C      9.722378320515    0.514728269139   -0.630051242415
              16 C      9.110044049739   -0.737542627510   -0.671467982164
              17 C      9.828981669669   -1.981723249547   -0.662183888631
              18 C      8.918691588366   -2.958725524786   -0.923794094665
              19 C      7.638538425685   -2.313726245709   -1.030549555298
              20 N      7.766094265501   -0.958800941275   -0.859835887376
              21 C      6.440515174929   -3.016104442810   -1.176980007386
              22 C      5.208495685231   -2.407256993397   -0.940913645224
              23 C      3.960930071715   -3.118697767397   -0.880471830838
              24 C      3.033653900894   -2.238424120002   -0.416221113021
              25 C      3.704004284003   -0.976996519678   -0.253790632720
              26 N      5.027094409476   -1.088262540852   -0.596190656941
              27 C      6.505465717840   -4.467261650464   -1.488574589381
              28 C      7.034167611009   -4.895684648394   -2.714056133998
              29 C      7.112580914683   -6.254234914301   -3.015326816990
              30 C      6.670315503330   -7.203484424141   -2.093702293731
              31 C      6.151376011623   -6.787083431349   -0.867772223359
              32 C      6.069306828918   -5.429066004829   -0.566354601606
              33 C     11.193964078704    0.619912915285   -0.453954781355
              34 C     11.714786999552    1.275511074856    0.671042992545
              35 C     13.091779823767    1.401209590960    0.842632340811
              36 C     13.967535242509    0.880513712996   -0.110328451424
              37 C     13.458423011986    0.231786956209   -1.235706555275
              38 C     12.081628841662    0.101241525797   -1.406366776611
              39 C      9.612519712329    2.952479995848   -1.130247099925
              40 C      8.605240620128    3.832106925192   -1.374286144305
              41 C      5.996829215614    5.186014943750   -1.378636657381
              42 C      5.213877038923    5.647801030360   -2.445590176248
              43 C      5.064528452893    7.014304438835   -2.674184123663
              44 C      5.688763211972    7.937736341675   -1.835526556159
              45 C      6.463664272566    7.487527702114   -0.766314383837
              46 C      6.617478008234    6.121494811614   -0.539004835682
              47 N      4.888277373249    1.666961780989   -0.574466861242
              48 H     -2.011228714049   -0.256558949659    1.914234950606
              49 H     -1.553515179507    0.945178485199   -0.220421077622
              50 H      0.772848605461    1.159931164448   -1.053314543779
              51 H      2.205782581044   -1.024040561447    2.369832234025
              52 H     -0.122018095405   -1.242879869741    3.206592996861
              53 H      3.596737213055    4.744055864297   -0.329659516539
              54 H     10.897551645712   -2.089563040356   -0.491526169516
              55 H      9.089385295097   -4.029867911499   -1.002190878401
              56 Ni     6.331149713718    0.351826318485   -0.723737331787
              57 H      3.818481252807   -4.163493596523   -1.145675088020
              58 H      1.976135455190   -2.412398426334   -0.231896913763
              59 H      7.379926553799   -4.152878915396   -3.437275521029
              60 H      7.521452079207   -6.572286725284   -3.977183223841
              61 H      6.733419718694   -8.268703531922   -2.329168180101
              62 H      5.812095735054   -7.525021246738   -0.136734327175
              63 H      5.675868814886   -5.106519254279    0.400174573916
              64 H     11.030073018811    1.684879050185    1.418146316215
              65 H     13.482349701226    1.909793919216    1.727702866914
              66 H     15.047093022425    0.982772768668    0.022122337654
              67 H     14.137579655896   -0.171182090942   -1.990821610040
              68 H     11.686183545312   -0.395125307790   -2.295761939568
              69 H     10.684120764873    3.129760203927   -1.177585475824
              70 H      8.684745340956    4.879797419627   -1.654591521109
              71 H      4.723376652736    4.925190250614   -3.102450612219
              72 H      4.455787116477    7.359319707086   -3.513447001060
              73 H      5.568026909888    9.009128476447   -2.012501361276
              74 H      6.946631649237    8.205304096382   -0.098913011824
              75 H      7.209988559537    5.769622063744    0.308702070864
              76 H      1.950625058433    2.800418632712    0.566178162886
              77 C      6.115917544110    1.408686351004    2.087367246476
              78 O      6.233765288346    2.522614176635    2.239322611212
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     110 
    Coordinates:
               0 C     -0.981955310901   -0.159343772477    1.565511176102
               1 C     -0.730357499290    0.514794147538    0.370173782246
               2 C      0.574672114153    0.640361754245   -0.102488536516
               3 C      1.647556541363    0.091602048116    0.614749282893
               4 C      1.383678482063   -0.590269820719    1.810958754430
               5 C      0.078383190017   -0.711673245002    2.284458202912
               6 C      3.041752130663    0.194844461132    0.113135807211
               7 C      3.628377900706    1.446139657267   -0.070596818597
               8 C      2.942469408927    2.692399350783    0.131667200182
               9 C      3.769743190943    3.671386329943   -0.324857170462
              10 C      4.982046771699    3.024240651354   -0.746380898002
              11 C      6.123308607655    3.728059659472   -1.134058592850
              12 C      7.375534620043    3.117416754579   -1.174443555620
              13 N      7.628995095782    1.796241932013   -0.890058427022
              14 C      8.995481337090    1.688877942195   -0.836065501065
              15 C      9.721592720233    0.515770508361   -0.627355896864
              16 C      9.108383554677   -0.735243788020   -0.671132986247
              17 C      9.826673248934   -1.980374598054   -0.660140763637
              18 C      8.917225762413   -2.956743707180   -0.925485841543
              19 C      7.637493299940   -2.311284089919   -1.033784458548
              20 N      7.765083228736   -0.956302891659   -0.862178709615
              21 C      6.440031134477   -3.013729234501   -1.180596227956
              22 C      5.208280335739   -2.405972033825   -0.942090837142
              23 C      3.961270747865   -3.118941510202   -0.880080935099
              24 C      3.033579574428   -2.240779150163   -0.413676856319
              25 C      3.703360535334   -0.979216251930   -0.251904651974
              26 N      5.025929244313   -1.087787351342   -0.595669831975
              27 C      6.505545750970   -4.464413319873   -1.494623940328
              28 C      7.032791690874   -4.890386566031   -2.721928659034
              29 C      7.111729090948   -6.248307432442   -3.025889331144
              30 C      6.671605412593   -7.199371231190   -2.105220186209
              31 C      6.154367379808   -6.785449270043   -0.877494541431
              32 C      6.071593405784   -5.427891313547   -0.573399007828
              33 C     11.192842471904    0.619335372126   -0.448111493954
              34 C     11.712138486286    1.277893691420    0.675796693656
              35 C     13.089084056889    1.400357402659    0.851455306831
              36 C     13.966504485635    0.873634825472   -0.097027199320
              37 C     13.458940207240    0.222819645573   -1.221826774621
              38 C     12.082104590603    0.095590307761   -1.396693258746
              39 C      9.613677084536    2.953702917473   -1.127682986237
              40 C      8.606225597301    3.833094371892   -1.376241303000
              41 C      5.996629594412    5.186494818111   -1.385067567569
              42 C      5.214613788579    5.647567625623   -2.453236982730
              43 C      5.065715196853    7.013851265913   -2.683432163803
              44 C      5.689424838080    7.937699180051   -1.844598588100
              45 C      6.462991758608    7.488185760506   -0.773966738094
              46 C      6.616328912822    6.122294498895   -0.545074293068
              47 N      4.887038788248    1.667586684833   -0.579988894164
              48 H     -2.005799569677   -0.257679756560    1.934952148185
              49 H     -1.556811549449    0.940644811560   -0.204206072142
              50 H      0.766018134654    1.154909217226   -1.047062104279
              51 H      2.213998210576   -1.021992300877    2.375367825866
              52 H     -0.110732348824   -1.240932550489    3.221584666550
              53 H      3.595761495562    4.744609773622   -0.339014303699
              54 H     10.894648556815   -2.088971495195   -0.486397930074
              55 H      9.086582733174   -4.028213622990   -1.004206809385
              56 Ni     6.330375839215    0.354092013702   -0.727255084058
              57 H      3.820226323462   -4.163315264571   -1.146672549903
              58 H      1.976434434678   -2.415795635165   -0.228328457895
              59 H      7.377085486517   -4.146138395164   -3.444214620143
              60 H      7.519277651545   -6.564679866987   -3.989099473325
              61 H      6.735079773922   -8.264156425669   -2.342731485368
              62 H      5.816972904057   -7.524956080407   -0.147205927303
              63 H      5.679480148588   -5.107767342179    0.394764704846
              64 H     11.026162226993    1.691840528435    1.419249680268
              65 H     13.478234515977    1.910899375038    1.735939631608
              66 H     15.046240857874    0.972939663403    0.038749844884
              67 H     14.139630554425   -0.184584529401   -1.973489918548
              68 H     11.688080983536   -0.402721263322   -2.285670752991
              69 H     10.685811812237    3.130469646324   -1.172113039848
              70 H      8.685289794344    4.880666900323   -1.657354517473
              71 H      4.724595216473    4.924401050196   -3.109841984646
              72 H      4.457875319155    7.358249867188   -3.523799793322
              73 H      5.569337061891    9.009030325466   -2.022798946878
              74 H      6.945508972248    8.206347347830   -0.106502351732
              75 H      7.208050377411    5.771540333245    0.303843705566
              76 H      1.949354807871    2.801810781381    0.560820235640
              77 C      6.117882647941    1.404539411723    2.079812897210
              78 O      6.220945069828    2.517462495129    2.246659982357
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     111 
    Coordinates:
               0 C     -0.979512207821   -0.159748987105    1.573083655098
               1 C     -0.729745651818    0.516628369242    0.378583019634
               2 C      0.574368937299    0.642268905797   -0.096436688931
               3 C      1.648319287728    0.091262806958    0.617476774012
               4 C      1.386306784661   -0.592348297179    1.813303554769
               5 C      0.081861900183   -0.713921167497    2.288989420655
               6 C      3.042025697539    0.194749598291    0.114467976349
               7 C      3.628320632581    1.445692902729   -0.070324033541
               8 C      2.941730373396    2.692109697143    0.130158063674
               9 C      3.768641964467    3.670914362538   -0.327057027279
              10 C      4.981303767151    3.023605543293   -0.747003169639
              11 C      6.122563041692    3.727054595007   -1.134936541439
              12 C      7.375014981862    3.116424311770   -1.174971810592
              13 N      7.629131485465    1.795612236678   -0.889891937876
              14 C      8.995562707256    1.689028842542   -0.835309918146
              15 C      9.721542134854    0.515774069003   -0.624321825459
              16 C      9.107802043749   -0.735194048448   -0.667220675653
              17 C      9.825845627983   -1.980877992896   -0.655330187000
              18 C      8.916716439501   -2.956847026633   -0.921845348153
              19 C      7.637076384673   -2.311069157258   -1.031150605668
              20 N      7.764494796277   -0.956318742836   -0.859657690016
              21 C      6.439958836170   -3.012879756012   -1.180509018378
              22 C      5.208639502664   -2.404965789956   -0.942718802824
              23 C      3.961283513449   -3.117706234664   -0.884305836110
              24 C      3.033630643408   -2.240111467400   -0.415822594871
              25 C      3.703797994669   -0.979007784620   -0.251263180633
              26 N      5.026448447515   -1.087388915218   -0.594820031822
              27 C      6.505337474462   -4.463167936240   -1.497182556621
              28 C      7.033516036075   -4.887050004851   -2.724979563215
              29 C      7.112268614971   -6.244492261620   -3.031411343250
              30 C      6.671321043444   -7.197128841818   -2.112538262239
              31 C      6.153442354067   -6.785332985153   -0.884188712307
              32 C      6.070610981614   -5.428233719472   -0.577768605250
              33 C     11.192591850337    0.619320119962   -0.444955368799
              34 C     11.711766466035    1.279557137127    0.677668197145
              35 C     13.088554319584    1.401180258754    0.854273793794
              36 C     13.966000696494    0.871956854402   -0.092457041874
              37 C     13.458708026104    0.220193674625   -1.216640824179
              38 C     12.082042306853    0.093777751324   -1.392390986399
              39 C      9.613270964668    2.953879169250   -1.128566369729
              40 C      8.605634425826    3.832464357012   -1.377230030540
              41 C      5.995829814828    5.185168264829   -1.387659825560
              42 C      5.215412499827    5.645012037352   -2.457421548875
              43 C      5.066884983846    7.011107338390   -2.689568665130
              44 C      5.689499401603    7.935924413738   -1.850989913914
              45 C      6.461391892135    7.487608144493   -0.778592374067
              46 C      6.614452494857    6.121926569760   -0.547924025413
              47 N      4.887025405043    1.666936462048   -0.580190899238
              48 H     -2.002627287923   -0.258076612256    1.944424928723
              49 H     -1.556949352291    0.944385874056   -0.193253227533
              50 H      0.764235531895    1.158501803055   -1.040437856723
              51 H      2.217303055055   -1.025372387987    2.375625509444
              52 H     -0.105781996516   -1.244699055482    3.225616172856
              53 H      3.594346954079    4.744434332910   -0.343521844427
              54 H     10.893485148342   -2.089933407220   -0.480906921097
              55 H      9.085276052112   -4.028465147015   -1.000766779184
              56 Ni     6.329859922742    0.353958094433   -0.725885103077
              57 H      3.820058425289   -4.161632015343   -1.153859845324
              58 H      1.976299656800   -2.415015803248   -0.231711570521
              59 H      7.378587470690   -4.141529351282   -3.445713032657
              60 H      7.520404717763   -6.559323664032   -3.995045796622
              61 H      6.734714663501   -8.261541549211   -2.351936121033
              62 H      5.815636852714   -7.526120542561   -0.155259259802
              63 H      5.678074642198   -5.109887517553    0.390957124243
              64 H     11.025712730645    1.695354354567    1.419761798495
              65 H     13.477426373560    1.912948133526    1.737935048755
              66 H     15.045644245082    0.970261402013    0.044227166562
              67 H     14.139505171332   -0.188654913168   -1.967225349328
              68 H     11.688320739698   -0.405048073162   -2.281001621846
              69 H     10.685627675151    3.130857150705   -1.172560249404
              70 H      8.684023257398    4.879655952260   -1.658395909257
              71 H      4.726391258482    4.921035114091   -3.113842723597
              72 H      4.460354672661    7.354531779889   -3.531235125688
              73 H      5.569755412971    9.007077031808   -2.030755047430
              74 H      6.943026646235    8.206465927818   -0.111227330575
              75 H      7.205097020127    5.772481977251    0.302205896738
              76 H      1.948258570517    2.801292915788    0.557602148032
              77 C      6.116869273956    1.408115916209    2.087135338823
              78 O      6.224451376502    2.521906601962    2.245732967954
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     112 
    Coordinates:
               0 C     -0.981412412587   -0.161296792313    1.570218274748
               1 C     -0.731338725117    0.515731131682    0.376208566211
               2 C      0.572881980855    0.642063949950   -0.098134345314
               3 C      1.646831954434    0.091137866371    0.615719436768
               4 C      1.384496060294   -0.593239121012    1.811120793655
               5 C      0.079976005888   -0.715453082668    2.286120214564
               6 C      3.040868840576    0.194633505968    0.113697267864
               7 C      3.627070106997    1.445362901617   -0.071060855972
               8 C      2.940792960825    2.691941418082    0.129641375886
               9 C      3.768365981607    3.670606199694   -0.326119435742
              10 C      4.981190079202    3.023446386723   -0.745888483782
              11 C      6.122710909362    3.726930955984   -1.133460989965
              12 C      7.375068402106    3.116232675915   -1.174057156487
              13 N      7.629546282842    1.795370935743   -0.888924260278
              14 C      8.995948070432    1.688871692546   -0.836156124147
              15 C      9.722053867488    0.515733851441   -0.625360254686
              16 C      9.108083239787   -0.735167431496   -0.666701164666
              17 C      9.826136790941   -1.980949109048   -0.653236621713
              18 C      8.917100637113   -2.957135195260   -0.918970284605
              19 C      7.637388222290   -2.311551614297   -1.029199526768
              20 N      7.764648469450   -0.956711795671   -0.858611574232
              21 C      6.440124909725   -3.013233746853   -1.179064591707
              22 C      5.208641377096   -2.405257182051   -0.941989123102
              23 C      3.961099525130   -3.117831277175   -0.884536305685
              24 C      3.032986036586   -2.240215392296   -0.416901089228
              25 C      3.703211868082   -0.979295427723   -0.250904227160
              26 N      5.026122565296   -1.087738467351   -0.593414555410
              27 C      6.505491769415   -4.463472092339   -1.495410637724
              28 C      7.035161387352   -4.887737049400   -2.722383250198
              29 C      7.113750342172   -6.245150408932   -3.028573745883
              30 C      6.671265446851   -7.197364695412   -2.110075866997
              31 C      6.151970995880   -6.785221286468   -0.882445537746
              32 C      6.069225673642   -5.428160603718   -0.576374712677
              33 C     11.193239839335    0.619759959402   -0.447496500235
              34 C     11.713446368082    1.283309234418    0.672587494106
              35 C     13.090315528322    1.405887825630    0.847739061490
              36 C     13.966957164932    0.873937305640   -0.097992007954
              37 C     13.458832205601    0.218791664211   -1.219876545842
              38 C     12.082117577711    0.091672165311   -1.394215759235
              39 C      9.613202631967    2.953764898161   -1.130220882557
              40 C      8.605300137310    3.832508094054   -1.377397113075
              41 C      5.996620607117    5.185427988125   -1.385411547044
              42 C      5.218096888273    5.646477975268   -2.455919678171
              43 C      5.070607242470    7.012948599367   -2.687281608469
              44 C      5.692429540246    7.936815109334   -1.847171844762
              45 C      6.462542082731    7.487259938738   -0.774035661490
              46 C      6.614628911095    6.121262264868   -0.544242977527
              47 N      4.886378201287    1.666494743303   -0.579550135268
              48 H     -2.004571585099   -0.260263261575    1.941009668565
              49 H     -1.558449367436    0.943448028091   -0.195719811288
              50 H      0.762836799216    1.158394648563   -1.042027462112
              51 H      2.215391532457   -1.026252033248    2.373644704825
              52 H     -0.107786770647   -1.246786278077    3.222370123616
              53 H      3.594576054650    4.744148786173   -0.342189299182
              54 H     10.893816201787   -2.089886613610   -0.478119072837
              55 H      9.085101667816   -4.028795056832   -0.996416019916
              56 Ni     6.329291160433    0.353497393786   -0.724920417327
              57 H      3.819872786262   -4.161624138291   -1.154114795678
              58 H      1.975320480319   -2.414995357902   -0.233791338510
              59 H      7.381437153931   -4.142503801549   -3.442745930400
              60 H      7.523015368018   -6.560318062571   -3.991617985793
              61 H      6.734526382893   -8.261746660766   -2.349267110552
              62 H      5.813036715079   -7.525673206858   -0.153787177041
              63 H      5.675544320299   -5.109637014109    0.391811287504
              64 H     11.027983666881    1.701192842693    1.413959750455
              65 H     13.479861472148    1.920534233827    1.729408680611
              66 H     15.046655162480    0.972695562273    0.037711407948
              67 H     14.139063974986   -0.192060192916   -1.969838377077
              68 H     11.687793380694   -0.409449753684   -2.281222773422
              69 H     10.685336545402    3.130440108028   -1.175836765192
              70 H      8.682845200287    4.879843369183   -1.658820262506
              71 H      4.729643023968    4.923176866057   -3.113484089992
              72 H      4.465528478338    7.357381601908   -3.529503465233
              73 H      5.573489811326    9.008187075263   -2.026345625684
              74 H      6.943587988865    8.205311811177   -0.105451717532
              75 H      7.204077700678    5.770924186820    0.306323313914
              76 H      1.946931838395    2.801055295177    0.555983458250
              77 C      6.116097903801    1.407339180747    2.088114269829
              78 O      6.218051403280    2.521532976157    2.247731329971
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     113 
    Coordinates:
               0 C     -0.981212068918   -0.161840348279    1.572174188047
               1 C     -0.732141133026    0.515410646692    0.378095598257
               2 C      0.571646901467    0.641883251437   -0.097419572701
               3 C      1.646209952631    0.091101835366    0.615312017447
               4 C      1.384858860090   -0.593644907263    1.810776987563
               5 C      0.080833126123   -0.716069070057    2.286886949842
               6 C      3.040031962874    0.194626698031    0.112936212732
               7 C      3.626358255712    1.445214404708   -0.072239948226
               8 C      2.940242117496    2.691885638845    0.128171560696
               9 C      3.768363173818    3.670370185064   -0.327013268421
              10 C      4.981296642706    3.023038939290   -0.746018531314
              11 C      6.122968190917    3.726438553860   -1.133117629799
              12 C      7.375292663824    3.115899132622   -1.174052770797
              13 N      7.629932514479    1.795148760406   -0.889029064408
              14 C      8.996351980042    1.688798854948   -0.836794515539
              15 C      9.722279200831    0.515632435562   -0.625573323957
              16 C      9.107963443950   -0.735225265069   -0.665917631333
              17 C      9.825850063966   -1.981066688284   -0.651473212201
              18 C      8.916874084410   -2.957345625581   -0.917048184828
              19 C      7.637317652670   -2.311663953214   -1.028388575878
              20 N      7.764545151564   -0.956733471080   -0.858125167297
              21 C      6.439981361918   -3.013186975802   -1.179300624911
              22 C      5.208286240291   -2.405180147822   -0.942696030814
              23 C      3.960552047210   -3.117601528367   -0.886100991383
              24 C      3.032198718542   -2.240232774216   -0.418243071787
              25 C      3.702467045647   -0.979527089669   -0.251153153893
              26 N      5.025576538508   -1.087827267083   -0.593173072768
              27 C      6.505523540732   -4.463324434904   -1.495604281547
              28 C      7.036118626701   -4.887532284794   -2.722080677629
              29 C      7.114713614683   -6.244860934847   -3.028351226778
              30 C      6.671381838092   -7.197026754680   -2.110250931946
              31 C      6.151390756940   -6.784964638892   -0.882953887821
              32 C      6.068648951263   -5.427988071158   -0.576849533248
              33 C     11.193541298181    0.619808707027   -0.447813153930
              34 C     11.713852620546    1.285835062042    0.670738270936
              35 C     13.090761475820    1.409046598530    0.845564065610
              36 C     13.967413560987    0.875057561244   -0.098949823986
              37 C     13.459279644352    0.217265592925   -1.219325023592
              38 C     12.082584198882    0.089625317570   -1.393335566715
              39 C      9.613404487024    2.953703695341   -1.131099705078
              40 C      8.605313112208    3.832375676274   -1.378013707041
              41 C      5.997072166863    5.185059745264   -1.384826074120
              42 C      5.219722408661    5.646518280040   -2.455976960630
              43 C      5.072812998252    7.013153221282   -2.687084298919
              44 C      5.693965568494    7.936723433519   -1.846105369414
              45 C      6.462907951590    7.486719092439   -0.772307531682
              46 C      6.614440150408    6.120589574803   -0.542795518166
              47 N      4.886135250717    1.665995442203   -0.579963487372
              48 H     -2.004006259074   -0.260924432228    1.943908773961
              49 H     -1.559765359316    0.943219879005   -0.192947550937
              50 H      0.760704217423    1.158450758379   -1.041403218633
              51 H      2.216231989009   -1.026643408959    2.372528573946
              52 H     -0.106044549150   -1.247619147288    3.223198973288
              53 H      3.594975056988    4.743902857736   -0.342994068194
              54 H     10.893327205906   -2.090098974420   -0.475808005417
              55 H      9.084377088233   -4.029205111629   -0.993738598330
              56 Ni     6.328858219094    0.353370670388   -0.724889170769
              57 H      3.819109635121   -4.161183433408   -1.156594312356
              58 H      1.974448418274   -2.414989050776   -0.236037413199
              59 H      7.383045713744   -4.142280765290   -3.442072392030
              60 H      7.524617748546   -6.560015125185   -3.991051042384
              61 H      6.734599488755   -8.261349454097   -2.349537069348
              62 H      5.811877580814   -7.525395482336   -0.154567476666
              63 H      5.674428204533   -5.109512876472    0.391045714424
              64 H     11.028367299784    1.705267597378    1.411240341646
              65 H     13.480293900796    1.925825734475    1.725998045774
              66 H     15.047097084569    0.974256903107    0.036542045142
              67 H     14.139484158997   -0.195165376395   -1.968423459039
              68 H     11.688365676620   -0.413393193919   -2.279296056107
              69 H     10.685533367477    3.130367428368   -1.177071888688
              70 H      8.682460407273    4.879709614735   -1.659575529510
              71 H      4.731824018780    4.923478258486   -3.114303743334
              72 H      4.468754962372    7.357966559942   -3.529869016010
              73 H      5.575465643307    9.008186355591   -2.025176745638
              74 H      6.943516987389    8.204449658689   -0.103005029061
              75 H      7.203053681449    5.769963993951    0.308172199850
              76 H      1.945984118254    2.801039895417    0.554045909489
              77 C      6.114672042172    1.407386282611    2.087699786544
              78 O      6.210514340717    2.522161277867    2.247024672323
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     114 
    Coordinates:
               0 C     -0.980044709116   -0.162651273916    1.575510586533
               1 C     -0.732552068207    0.514723890986    0.381222953877
               2 C      0.570615110062    0.641547816955   -0.095783737605
               3 C      1.646198533574    0.091024333950    0.615615180391
               4 C      1.386350208730   -0.594041351234    1.811237961604
               5 C      0.083010440432   -0.716770617827    2.288872443121
               6 C      3.039659362110    0.194732026613    0.112401512439
               7 C      3.625890427669    1.445227654698   -0.073611269704
               8 C      2.939664483547    2.691931858127    0.125863654214
               9 C      3.768106608252    3.670224424022   -0.329146723415
              10 C      4.981261611002    3.022806798579   -0.747215740251
              11 C      6.123067110209    3.726173119406   -1.133968680571
              12 C      7.375486849870    3.115817736581   -1.174546759017
              13 N      7.630163542517    1.795152844954   -0.889289672270
              14 C      8.996637210724    1.688782810970   -0.836883063492
              15 C      9.722361538347    0.515540327590   -0.624999591692
              16 C      9.107872132053   -0.735408589277   -0.664701197869
              17 C      9.825507121807   -1.981233673333   -0.649296712040
              18 C      8.916445308440   -2.957487064930   -0.915079942413
              19 C      7.637147744182   -2.311583360313   -1.027508023356
              20 N      7.764496603772   -0.956659698852   -0.857643230843
              21 C      6.439851635665   -3.012952903812   -1.179083148319
              22 C      5.208117208613   -2.404944582494   -0.942790884238
              23 C      3.960420083747   -3.117320169610   -0.886330641160
              24 C      3.032027071674   -2.240148018300   -0.418310680581
              25 C      3.702237156401   -0.979493407311   -0.251169569957
              26 N      5.025372553741   -1.087647199599   -0.593097309878
              27 C      6.505419297490   -4.462894765235   -1.496209813108
              28 C      7.036229250749   -4.886300824835   -2.722850887735
              29 C      7.114721101164   -6.243391312611   -3.030180895637
              30 C      6.670951768103   -7.196135279357   -2.112955970406
              31 C      6.150666493218   -6.784924962620   -0.885504414105
              32 C      6.068048917463   -5.428193348713   -0.578341010701
              33 C     11.193577892322    0.619722593033   -0.446940044937
              34 C     11.713752701259    1.287417290434    0.670734802016
              35 C     13.090674636862    1.410872153622    0.845599530345
              36 C     13.967550681320    0.875316453501   -0.097824737662
              37 C     13.459572255317    0.215640808744   -1.217207562461
              38 C     12.082879599807    0.087881798728   -1.391288528113
              39 C      9.613595176083    2.953607042388   -1.131527545777
              40 C      8.605488603115    3.832310181534   -1.378484275591
              41 C      5.997277400818    5.184795456395   -1.385632066652
              42 C      5.220606127131    5.646400901532   -2.457185598794
              43 C      5.073940537132    7.013053649526   -2.688117158637
              44 C      5.694625974973    7.936520420692   -1.846691526346
              45 C      6.462931595732    7.486359301776   -0.772517198196
              46 C      6.614174374917    6.120212444089   -0.543133678200
              47 N      4.886111345321    1.665740187335   -0.580642480591
              48 H     -2.002326831824   -0.262000988068    1.948432588198
              49 H     -1.560968640792    0.942241584067   -0.188870788108
              50 H      0.758317391755    1.158079004095   -1.039994912308
              51 H      2.218505627540   -1.026915431696    2.371969798578
              52 H     -0.102536505872   -1.248490293388    3.225300187795
              53 H      3.594726597331    4.743729828483   -0.345567335033
              54 H     10.892824202103   -2.090434298622   -0.472605879978
              55 H      9.083643722515   -4.029441067891   -0.990947292210
              56 Ni     6.328659900212    0.353463391018   -0.724990358070
              57 H      3.818798716585   -4.160783598915   -1.156766090567
              58 H      1.974227414365   -2.415030774053   -0.236011173355
              59 H      7.383391905632   -4.140551378936   -3.442165823372
              60 H      7.524830661918   -6.557872422434   -3.992994421433
              61 H      6.734014898154   -8.260266663677   -2.353106502489
              62 H      5.810756319892   -7.525841805231   -0.157811627524
              63 H      5.673540587877   -5.110377197496    0.389661857842
              64 H     11.028140121945    1.707907533894    1.410547881695
              65 H     13.480077544038    1.929040311801    1.725304063027
              66 H     15.047225933319    0.974719877443    0.037731348970
              67 H     14.139906087349   -0.198176664954   -1.965461429750
              68 H     11.688850863591   -0.416621793007   -2.276522568565
              69 H     10.685648902839    3.130315980256   -1.177679774970
              70 H      8.682686130977    4.879609108507   -1.660324747454
              71 H      4.733054593916    4.923523822023   -3.115958430817
              72 H      4.470407832946    7.358001762542   -3.531217948918
              73 H      5.576284343144    9.007984272782   -2.025721154652
              74 H      6.943268915159    8.203943318298   -0.102834363308
              75 H      7.202315406783    5.769412545000    0.308088313120
              76 H      1.945066891921    2.801189219071    0.550947434955
              77 C      6.113646109877    1.408135199440    2.088234761928
              78 O      6.206928744688    2.523465697064    2.245101734552
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     115 
    Coordinates:
               0 C     -0.978957280223   -0.162559447923    1.578199814479
               1 C     -0.732523276571    0.514453936748    0.383503905781
               2 C      0.570207952981    0.641273318158   -0.094678279223
               3 C      1.646376288215    0.091086562659    0.615994646314
               4 C      1.387533456080   -0.593641498685    1.812019858253
               5 C      0.084670070428   -0.716343369479    2.290854262335
               6 C      3.039537473785    0.194906698525    0.112049672875
               7 C      3.625724748540    1.445373894510   -0.074171542564
               8 C      2.939245934848    2.692039971017    0.124397158715
               9 C      3.767862240383    3.670252398367   -0.330725825243
              10 C      4.981270735175    3.022731139488   -0.747902851583
              11 C      6.123114893106    3.726088019841   -1.134409772214
              12 C      7.375603471600    3.115865684515   -1.174477038262
              13 N      7.630074403489    1.795203982611   -0.889379120918
              14 C      8.996611349535    1.688738567075   -0.836683961467
              15 C      9.722173302700    0.515490117637   -0.624585888693
              16 C      9.107666730097   -0.735492599919   -0.664294620043
              17 C      9.825199985614   -1.981273254970   -0.648698926322
              18 C      8.916111888893   -2.957525971431   -0.914532899143
              19 C      7.636976080301   -2.311485274804   -1.027437952401
              20 N      7.764362037215   -0.956537283943   -0.857664410129
              21 C      6.439718366495   -3.012825771446   -1.179350012519
              22 C      5.207918507875   -2.404814953935   -0.943293250033
              23 C      3.960251020112   -3.117158573062   -0.886879923503
              24 C      3.031954528261   -2.240043155580   -0.418541940742
              25 C      3.702109225933   -0.979334626356   -0.251520369936
              26 N      5.025191079938   -1.087498082700   -0.593590177541
              27 C      6.505380881296   -4.462678328935   -1.496826946441
              28 C      7.036143256994   -4.885563387363   -2.723621150321
              29 C      7.114711059265   -6.242525233441   -3.031462483446
              30 C      6.671121304777   -7.195670097701   -2.114572172405
              31 C      6.150949524400   -6.784980712719   -0.886954589472
              32 C      6.068220498837   -5.428383617116   -0.579277533349
              33 C     11.193348534600    0.619545155871   -0.446167734980
              34 C     11.713396559686    1.287013224026    0.671772001583
              35 C     13.090348824618    1.410321308375    0.846762717632
              36 C     13.967386646678    0.874935340316   -0.096656121882
              37 C     13.459477657515    0.215389930569   -1.216157419076
              38 C     12.082753839800    0.087715106344   -1.390348068112
              39 C      9.613711785431    2.953558816432   -1.130976138453
              40 C      8.605714356548    3.832324651197   -1.378008624112
              41 C      5.997297305391    5.184649259114   -1.386386692321
              42 C      5.221376604853    5.645984161107   -2.458642422202
              43 C      5.074672884507    7.012576227968   -2.689783802091
              44 C      5.694486429320    7.936257086272   -1.847944767533
              45 C      6.462055185842    7.486360204755   -0.773115952960
              46 C      6.613357836747    6.120268306833   -0.543502986458
              47 N      4.886184109088    1.665720098425   -0.580712468221
              48 H     -2.000904598365   -0.261801395926    1.952076570694
              49 H     -1.561459662518    0.941690010633   -0.186003737715
              50 H      0.757022340182    1.157656015291   -1.039147834034
              51 H      2.220191600796   -1.026212543437    2.372127038343
              52 H     -0.100015106225   -1.247771365158    3.227610441758
              53 H      3.594287282820    4.743743644977   -0.347772384267
              54 H     10.892413259083   -2.090553345836   -0.471641711115
              55 H      9.083372035716   -4.029519031363   -0.990169648893
              56 Ni     6.328453001909    0.353546878595   -0.725075819049
              57 H      3.818419581470   -4.160592687753   -1.157558907958
              58 H      1.974211057353   -2.415021082743   -0.236148256218
              59 H      7.383158580610   -4.139477825734   -3.442684883599
              60 H      7.524752781104   -6.556541973529   -3.994411327518
              61 H      6.734277740063   -8.259693875004   -2.355126266354
              62 H      5.811198749255   -7.526200738615   -0.159515391560
              63 H      5.673816443389   -5.110921240983    0.388828614049
              64 H     11.027715461507    1.707330022918    1.411663893257
              65 H     13.479693434229    1.928258779284    1.726640632628
              66 H     15.047072705220    0.974374634627    0.038965299738
              67 H     14.139858567602   -0.198416352073   -1.964383619663
              68 H     11.688806146459   -0.416758494937   -2.275654155056
              69 H     10.685832089074    3.130399083584   -1.176767951075
              70 H      8.683290606846    4.879623245791   -1.659593855666
              71 H      4.734436038632    4.923007276822   -3.117779803207
              72 H      4.471690294857    7.357315282145   -3.533404149153
              73 H      5.576046596671    9.007663629626   -2.027154253763
              74 H      6.941728793864    8.204076048550   -0.103106591817
              75 H      7.200898582820    5.769563821692    0.308214227224
              76 H      1.944365530372    2.801387215027    0.548805908602
              77 C      6.113193844114    1.407943684056    2.088905219050
              78 O      6.206176920087    2.523426752221    2.244779500685
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     116 
    Coordinates:
               0 C     -0.979335788473   -0.162636992104    1.577122641042
               1 C     -0.732853720354    0.514235865019    0.382363816304
               2 C      0.569911368606    0.641035558817   -0.095748806324
               3 C      1.646036928927    0.090948084996    0.615128582590
               4 C      1.387125159281   -0.593674516512    1.811178113902
               5 C      0.084243675578   -0.716375309699    2.289947744952
               6 C      3.039260992570    0.194873768055    0.111385942102
               7 C      3.625527303552    1.445400876607   -0.074495009079
               8 C      2.938917784780    2.692008109324    0.123963542454
               9 C      3.767680802914    3.670296017239   -0.330734636705
              10 C      4.981253883654    3.022841612065   -0.747599993134
              11 C      6.123052779964    3.726327756833   -1.133859573846
              12 C      7.375539112974    3.116122297378   -1.174097351053
              13 N      7.629923736602    1.795395003754   -0.889349181697
              14 C      8.996512755004    1.688799552705   -0.836919114152
              15 C      9.722129381442    0.515623645318   -0.624752336260
              16 C      9.107656873856   -0.735367195730   -0.664138823587
              17 C      9.825175333845   -1.981127157262   -0.647952846121
              18 C      8.916061165560   -2.957489752221   -0.913451126165
              19 C      7.636991371346   -2.311444512913   -1.026807271862
              20 N      7.764387077091   -0.956421709591   -0.857576018789
              21 C      6.439804338231   -3.012863636132   -1.178732007191
              22 C      5.207923240046   -2.404811699886   -0.943273372264
              23 C      3.960296064328   -3.117200089022   -0.887002149989
              24 C      3.031873246968   -2.240060236820   -0.419034073263
              25 C      3.701946490751   -0.979294805956   -0.252115078275
              26 N      5.025076579760   -1.087422822309   -0.593940407067
              27 C      6.505565916419   -4.462776197086   -1.495969547916
              28 C      7.036543062281   -4.885774750953   -2.722664021303
              29 C      7.115240449528   -6.242778750017   -3.030353883251
              30 C      6.671580397554   -7.195866343411   -2.113438576390
              31 C      6.151157937663   -6.785060562870   -0.885948808257
              32 C      6.068280701118   -5.428409221849   -0.578409806475
              33 C     11.193354953425    0.619559809274   -0.446789469458
              34 C     11.713956522510    1.286997074520    0.670955009980
              35 C     13.091012091615    1.410097792360    0.845240983756
              36 C     13.967592659680    0.874619229808   -0.098614718246
              37 C     13.459082638588    0.215075979158   -1.217839805000
              38 C     12.082238250496    0.087567460894   -1.391329404274
              39 C      9.613646685230    2.953617948053   -1.131139270591
              40 C      8.605637041597    3.832533701066   -1.377697771374
              41 C      5.997265370539    5.184909021453   -1.385549971468
              42 C      5.221589949510    5.646451936379   -2.457894011625
              43 C      5.075023709109    7.013073613608   -2.688815278105
              44 C      5.694714517252    7.936572308091   -1.846681091610
              45 C      6.462034628392    7.486468091372   -0.771778535611
              46 C      6.613221805915    6.120334391620   -0.542384914140
              47 N      4.886192015219    1.665824170324   -0.580610232135
              48 H     -2.001318200325   -0.261825951445    1.950929770069
              49 H     -1.561785576817    0.941391058163   -0.187260167276
              50 H      0.756722750575    1.157331258820   -1.040246136800
              51 H      2.219797790763   -1.026177755883    2.371346061428
              52 H     -0.100465758186   -1.247704086331    3.226746656082
              53 H      3.593994542610    4.743766430497   -0.347672142809
              54 H     10.892359401115   -2.090363067656   -0.470731216377
              55 H      9.083475467032   -4.029498092940   -0.988662752291
              56 Ni     6.328372640806    0.353659352337   -0.725132483970
              57 H      3.818492862691   -4.160648140333   -1.157524985234
              58 H      1.974103746569   -2.415120698272   -0.236793293077
              59 H      7.383588292740   -4.139752289108   -3.441773434854
              60 H      7.525425636087   -6.556837422742   -3.993247813463
              61 H      6.734837698602   -8.259933148793   -2.353884858198
              62 H      5.811307233720   -7.526235362002   -0.158500896994
              63 H      5.673637945046   -5.110831309427    0.389586851764
              64 H     11.028689788842    1.707435811214    1.411191639422
              65 H     13.480840355956    1.927977486032    1.724952036933
              66 H     15.047364465828    0.973994761119    0.036427167533
              67 H     14.139052399303   -0.198858638617   -1.966389740350
              68 H     11.687800657268   -0.416946581941   -2.276406320076
              69 H     10.685761699918    3.130505622177   -1.177149891891
              70 H      8.683394113067    4.879886007348   -1.659012385068
              71 H      4.734751076301    4.923661945935   -3.117293196051
              72 H      4.472237999266    7.357967280270   -3.532509150681
              73 H      5.576387215937    9.008012079770   -2.025723696732
              74 H      6.941632252783    8.204058423070   -0.101578397580
              75 H      7.200617497972    5.769362940855    0.309328247817
              76 H      1.943873983083    2.801310840721    0.548096957848
              77 C      6.112685967589    1.407798101083    2.089346777197
              78 O      6.207395811417    2.523170732328    2.244876710649
