-------------------------------------------------------------
----------------------- !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:    -3416.9975186149
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                174.9998818746 
   Number of Beta  Electrons                172.9998827359 
   Total number of  Electrons               347.9997646106 
   Exchange energy                         -243.7842668212 
   Correlation energy                       -12.1441681501 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9284349713 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3416.9975186149 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 1
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4249
     Surface Area:        2154.8953913110
     Dielectric Energy:     -0.0327387528
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 1
     Number of atoms                     : 77
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 88
  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence
  ATOM       NA         ZA         QA         VA         BVA        FA
  0   0     6.0354     6.0000    -0.0354     3.8064     3.8064     0.0000
  1   0     6.0475     6.0000    -0.0475     3.8316     3.8316     0.0000
  2   0     6.0068     6.0000    -0.0068     3.8437     3.8437     0.0000
  3   0     6.1239     6.0000    -0.1239     3.9036     3.9036     0.0000
  4   0     6.0084     6.0000    -0.0084     3.8448     3.8448     0.0000
  5   0     6.0470     6.0000    -0.0470     3.8317     3.8317     0.0000
  6   0     5.9975     6.0000     0.0025     3.7710     3.7710     0.0000
  7   0     5.9098     6.0000     0.0902     3.9627     3.9627     0.0000
  8   0     6.0419     6.0000    -0.0419     3.7831     3.7831     0.0000
  9   0     6.0418     6.0000    -0.0418     3.7828     3.7828     0.0000
 10   0     5.9086     6.0000     0.0914     3.9622     3.9622     0.0000
 11   0     5.9998     6.0000     0.0002     3.7723     3.7723     0.0000
 12   0     5.9069     6.0000     0.0931     3.9633     3.9633     0.0000
 13   0     7.3778     7.0000    -0.3778     3.1763     3.1737     0.0026
 14   0     5.9090     6.0000     0.0910     3.9638     3.9638     0.0000
 15   0     5.9984     6.0000     0.0016     3.7711     3.7711     0.0000
 16   0     5.9088     6.0000     0.0912     3.9620     3.9620     0.0000
 17   0     6.0415     6.0000    -0.0415     3.7832     3.7832     0.0000
 18   0     6.0419     6.0000    -0.0419     3.7829     3.7829     0.0000
 19   0     5.9090     6.0000     0.0910     3.9631     3.9631     0.0000
 20   0     7.3807     7.0000    -0.3807     3.1655     3.1629     0.0026
 21   0     5.9993     6.0000     0.0007     3.7715     3.7715     0.0000
 22   0     5.9092     6.0000     0.0908     3.9639     3.9639     0.0000
 23   0     6.0414     6.0000    -0.0414     3.7828     3.7828     0.0000
 24   0     6.0415     6.0000    -0.0415     3.7824     3.7824     0.0000
 25   0     5.9085     6.0000     0.0915     3.9633     3.9633     0.0000
 26   0     7.3767     7.0000    -0.3767     3.1767     3.1741     0.0026
 27   0     6.1266     6.0000    -0.1266     3.9049     3.9049     0.0000
 28   0     6.0062     6.0000    -0.0062     3.8431     3.8431     0.0000
 29   0     6.0470     6.0000    -0.0470     3.8315     3.8315     0.0000
 30   0     6.0355     6.0000    -0.0355     3.8064     3.8064     0.0000
 31   0     6.0470     6.0000    -0.0470     3.8313     3.8313     0.0000
 32   0     6.0065     6.0000    -0.0065     3.8442     3.8442     0.0000
 33   0     6.1253     6.0000    -0.1253     3.9043     3.9043     0.0000
 34   0     6.0070     6.0000    -0.0070     3.8440     3.8440     0.0000
 35   0     6.0475     6.0000    -0.0475     3.8316     3.8316     0.0000
 36   0     6.0349     6.0000    -0.0349     3.8062     3.8062     0.0000
 37   0     6.0470     6.0000    -0.0470     3.8315     3.8315     0.0000
 38   0     6.0080     6.0000    -0.0080     3.8438     3.8438     0.0000
 39   0     6.0412     6.0000    -0.0412     3.7828     3.7828     0.0000
 40   0     6.0414     6.0000    -0.0414     3.7831     3.7831     0.0000
 41   0     6.1274     6.0000    -0.1274     3.9061     3.9061     0.0000
 42   0     6.0064     6.0000    -0.0064     3.8429     3.8429     0.0000
 43   0     6.0471     6.0000    -0.0471     3.8315     3.8315     0.0000
 44   0     6.0352     6.0000    -0.0352     3.8065     3.8065     0.0000
 45   0     6.0472     6.0000    -0.0472     3.8310     3.8310     0.0000
 46   0     6.0058     6.0000    -0.0058     3.8431     3.8431     0.0000
 47   0     7.3815     7.0000    -0.3815     3.1645     3.1619     0.0026
 48   0     0.9496     1.0000     0.0504     0.9803     0.9803     0.0000
 49   0     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 50   0     0.9596     1.0000     0.0404     0.9913     0.9913     0.0000
 51   0     0.9599     1.0000     0.0401     0.9912     0.9912     0.0000
 52   0     0.9505     1.0000     0.0495     0.9802     0.9802     0.0000
 53   0     0.9507     1.0000     0.0493     0.9970     0.9970     0.0000
 54   0     0.9508     1.0000     0.0492     0.9971     0.9971     0.0000
 55   0     0.9509     1.0000     0.0491     0.9971     0.9971     0.0000
 56   0    27.1238    28.0000     0.8762     3.7945     2.1813     1.6132
 57   0     0.9503     1.0000     0.0497     0.9966     0.9966     0.0000
 58   0     0.9501     1.0000     0.0499     0.9965     0.9965     0.0000
 59   0     0.9599     1.0000     0.0401     0.9913     0.9913     0.0000
 60   0     0.9505     1.0000     0.0495     0.9802     0.9802     0.0000
 61   0     0.9496     1.0000     0.0504     0.9803     0.9803     0.0000
 62   0     0.9505     1.0000     0.0495     0.9802     0.9802     0.0000
 63   0     0.9601     1.0000     0.0399     0.9913     0.9913     0.0000
 64   0     0.9599     1.0000     0.0401     0.9912     0.9912     0.0000
 65   0     0.9505     1.0000     0.0495     0.9802     0.9802     0.0000
 66   0     0.9496     1.0000     0.0504     0.9803     0.9803     0.0000
 67   0     0.9504     1.0000     0.0496     0.9801     0.9801     0.0000
 68   0     0.9596     1.0000     0.0404     0.9913     0.9913     0.0000
 69   0     0.9504     1.0000     0.0496     0.9968     0.9968     0.0000
 70   0     0.9506     1.0000     0.0494     0.9967     0.9967     0.0000
 71   0     0.9598     1.0000     0.0402     0.9913     0.9913     0.0000
 72   0     0.9504     1.0000     0.0496     0.9802     0.9802     0.0000
 73   0     0.9495     1.0000     0.0505     0.9802     0.9802     0.0000
 74   0     0.9505     1.0000     0.0495     0.9802     0.9802     0.0000
 75   0     0.9601     1.0000     0.0399     0.9913     0.9913     0.0000
 76   0     0.9506     1.0000     0.0494     0.9973     0.9973     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                1.376595
                0             6               5            6                1.376912
                0             6              48            1                0.991158
                1             6               2            6                1.377811
                1             6              49            1                0.988681
                2             6               3            6                1.374541
                2             6              50            1                0.992577
                3             6               4            6                1.374754
                3             6               6            6                0.989707
                4             6               5            6                1.378023
                4             6              51            1                0.992807
                5             6              52            1                0.988456
                6             6               7            6                1.317057
                6             6              25            6                1.314328
                7             6               8            6                1.159411
                7             6              47            7                1.270626
                8             6               9            6                1.537823
                8             6              76            1                0.988724
                9             6              10            6                1.159436
                9             6              53            1                0.988647
               10             6              11            6                1.316832
               10             6              47            7                1.270182
               11             6              12            6                1.316033
               11             6              41            6                0.989523
               12             6              13            7                1.273670
               12             6              40            6                1.158436
               13             7              14            6                1.274646
               13             7              56           28                0.490750
               14             6              15            6                1.315213
               14             6              39            6                1.158421
               15             6              16            6                1.316350
               15             6              33            6                0.989641
               16             6              17            6                1.158965
               16             6              20            7                1.271144
               17             6              18            6                1.538773
               17             6              54            1                0.988513
               18             6              19            6                1.158879
               18             6              55            1                0.988558
               19             6              20            7                1.271456
               19             6              21            6                1.317412
               20             7              56           28                0.488707
               21             6              22            6                1.315237
               21             6              27            6                0.989493
               22             6              23            6                1.158854
               22             6              26            7                1.274257
               23             6              24            6                1.539338
               23             6              57            1                0.988686
               24             6              25            6                1.158421
               24             6              58            1                0.988511
               25             6              26            7                1.274672
               26             7              56           28                0.490736
               27             6              28            6                1.374479
               27             6              32            6                1.375525
               28             6              29            6                1.377644
               28             6              59            1                0.992924
               29             6              30            6                1.376972
               29             6              60            1                0.988531
               30             6              31            6                1.376809
               30             6              61            1                0.991203
               31             6              32            6                1.377891
               31             6              62            1                0.988485
               32             6              63            1                0.992814
               33             6              34            6                1.375142
               33             6              38            6                1.374359
               34             6              35            6                1.377700
               34             6              64            1                0.992788
               35             6              36            6                1.377064
               35             6              65            1                0.988587
               36             6              37            6                1.376440
               36             6              66            1                0.991191
               37             6              38            6                1.378063
               37             6              67            1                0.988533
               38             6              68            1                0.992702
               39             6              40            6                1.539826
               39             6              69            1                0.988535
               40             6              70            1                0.988481
               41             6              42            6                1.375006
               41             6              46            6                1.375686
               42             6              43            6                1.377727
               42             6              71            1                0.992693
               43             6              44            6                1.376838
               43             6              72            1                0.988656
               44             6              45            6                1.377194
               44             6              73            1                0.991031
               45             6              46            6                1.377066
               45             6              74            1                0.988583
               46             6              75            1                0.992798
               47             7              56           28                0.489712
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.1197021537
# -----------------------------------------------------------
$ 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:    -3416.9983890650
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 2
   prop. index: 1
   Number of Alpha Electrons                174.9998892920 
   Number of Beta  Electrons                172.9998900908 
   Total number of  Electrons               347.9997793828 
   Exchange energy                         -243.7849409428 
   Correlation energy                       -12.1443815694 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9293225122 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3416.9983890650 
# -----------------------------------------------------------
$ 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:               4254
     Surface Area:        2154.2333609567
     Dielectric Energy:     -0.0325157704
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 2
   prop. index: 1
        Van der Waals Correction:       -0.1197154662
# -----------------------------------------------------------
$ 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:    -3417.0002753375
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 3
   prop. index: 1
   Number of Alpha Electrons                174.9998742240 
   Number of Beta  Electrons                172.9998745694 
   Total number of  Electrons               347.9997487934 
   Exchange energy                         -243.7917822556 
   Correlation energy                       -12.1457882723 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9375705279 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0002753375 
# -----------------------------------------------------------
$ 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:               4247
     Surface Area:        2151.1990979712
     Dielectric Energy:     -0.0319822074
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 3
   prop. index: 1
        Van der Waals Correction:       -0.1197675261
# -----------------------------------------------------------
$ 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:    -3417.0009593718
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 4
   prop. index: 1
   Number of Alpha Electrons                174.9998883574 
   Number of Beta  Electrons                172.9998883292 
   Total number of  Electrons               347.9997766866 
   Exchange energy                         -243.7967338904 
   Correlation energy                       -12.1467328240 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9434667144 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0009593718 
# -----------------------------------------------------------
$ 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:               4248
     Surface Area:        2149.7349796383
     Dielectric Energy:     -0.0317244260
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 4
   prop. index: 1
        Van der Waals Correction:       -0.1197799244
# -----------------------------------------------------------
$ 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:    -3417.0010860014
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 5
   prop. index: 1
   Number of Alpha Electrons                174.9999021546 
   Number of Beta  Electrons                172.9999020752 
   Total number of  Electrons               347.9998042298 
   Exchange energy                         -243.7942475594 
   Correlation energy                       -12.1463716197 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9406191791 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0010860014 
# -----------------------------------------------------------
$ 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:               4246
     Surface Area:        2150.1788318171
     Dielectric Energy:     -0.0317246845
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 5
   prop. index: 1
        Van der Waals Correction:       -0.1197608924
# -----------------------------------------------------------
$ 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:    -3417.0011470217
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 6
   prop. index: 1
   Number of Alpha Electrons                174.9999032167 
   Number of Beta  Electrons                172.9999031196 
   Total number of  Electrons               347.9998063363 
   Exchange energy                         -243.7920159597 
   Correlation energy                       -12.1460032977 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9380192574 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0011470217 
# -----------------------------------------------------------
$ 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:               4249
     Surface Area:        2150.2552117963
     Dielectric Energy:     -0.0317459669
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 6
   prop. index: 1
        Van der Waals Correction:       -0.1197478334
# -----------------------------------------------------------
$ 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:    -3417.0011594064
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 7
   prop. index: 1
   Number of Alpha Electrons                174.9999009370 
   Number of Beta  Electrons                172.9999008385 
   Total number of  Electrons               347.9998017755 
   Exchange energy                         -243.7912434634 
   Correlation energy                       -12.1458351572 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9370786207 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0011594064 
# -----------------------------------------------------------
$ 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:               4248
     Surface Area:        2150.5388591272
     Dielectric Energy:     -0.0317523602
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 7
   prop. index: 1
        Van der Waals Correction:       -0.1197411589
# -----------------------------------------------------------
$ 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:    -3417.0011587443
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 8
   prop. index: 1
   Number of Alpha Electrons                174.9998975909 
   Number of Beta  Electrons                172.9998974954 
   Total number of  Electrons               347.9997950863 
   Exchange energy                         -243.7912175525 
   Correlation energy                       -12.1458090427 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9370265952 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0011587443 
# -----------------------------------------------------------
$ 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:               4249
     Surface Area:        2150.5123479729
     Dielectric Energy:     -0.0317543823
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 8
   prop. index: 1
        Van der Waals Correction:       -0.1197428870
# -----------------------------------------------------------
$ 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:    -3417.0011586462
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 9
   prop. index: 1
   Number of Alpha Electrons                174.9998969130 
   Number of Beta  Electrons                172.9998968214 
   Total number of  Electrons               347.9997937344 
   Exchange energy                         -243.7912498925 
   Correlation energy                       -12.1458018427 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9370517352 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0011586462 
# -----------------------------------------------------------
$ 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:               4250
     Surface Area:        2150.5478470642
     Dielectric Energy:     -0.0317540982
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 9
   prop. index: 1
        Van der Waals Correction:       -0.1197431299
# -----------------------------------------------------------
$ 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:    -3417.0011583043
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 10
   prop. index: 1
   Number of Alpha Electrons                174.9998967898 
   Number of Beta  Electrons                172.9998966998 
   Total number of  Electrons               347.9997934896 
   Exchange energy                         -243.7913088312 
   Correlation energy                       -12.1458057531 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9371145843 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0011583043 
# -----------------------------------------------------------
$ 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:               4249
     Surface Area:        2150.5701842072
     Dielectric Energy:     -0.0317538612
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 10
   prop. index: 1
        Van der Waals Correction:       -0.1197434222
# -----------------------------------------------------------
$ 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:    -3417.0011584053
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 11
   prop. index: 1
   Number of Alpha Electrons                174.9998972851 
   Number of Beta  Electrons                172.9998971960 
   Total number of  Electrons               347.9997944811 
   Exchange energy                         -243.7913352695 
   Correlation energy                       -12.1458105653 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9371458347 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0011584053 
# -----------------------------------------------------------
$ 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:               4249
     Surface Area:        2150.5682614463
     Dielectric Energy:     -0.0317539178
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 11
   prop. index: 1
     Number of atoms                     : 77
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 88
  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence
  ATOM       NA         ZA         QA         VA         BVA        FA
  0   0     6.0354     6.0000    -0.0354     3.8063     3.8063     0.0000
  1   0     6.0472     6.0000    -0.0472     3.8314     3.8314     0.0000
  2   0     6.0064     6.0000    -0.0064     3.8439     3.8439     0.0000
  3   0     6.1247     6.0000    -0.1247     3.9040     3.9040     0.0000
  4   0     6.0077     6.0000    -0.0077     3.8441     3.8441     0.0000
  5   0     6.0471     6.0000    -0.0471     3.8318     3.8318     0.0000
  6   0     6.0032     6.0000    -0.0032     3.7784     3.7784     0.0000
  7   0     5.9047     6.0000     0.0953     3.9588     3.9588     0.0000
  8   0     6.0415     6.0000    -0.0415     3.7826     3.7826     0.0000
  9   0     6.0416     6.0000    -0.0416     3.7824     3.7824     0.0000
 10   0     5.9035     6.0000     0.0965     3.9588     3.9588     0.0000
 11   0     6.0051     6.0000    -0.0051     3.7794     3.7794     0.0000
 12   0     5.9025     6.0000     0.0975     3.9587     3.9587     0.0000
 13   0     7.3851     7.0000    -0.3851     3.1723     3.1696     0.0027
 14   0     5.9046     6.0000     0.0954     3.9589     3.9589     0.0000
 15   0     6.0034     6.0000    -0.0034     3.7779     3.7779     0.0000
 16   0     5.9037     6.0000     0.0963     3.9588     3.9588     0.0000
 17   0     6.0414     6.0000    -0.0414     3.7833     3.7833     0.0000
 18   0     6.0416     6.0000    -0.0416     3.7827     3.7827     0.0000
 19   0     5.9036     6.0000     0.0964     3.9586     3.9586     0.0000
 20   0     7.3846     7.0000    -0.3846     3.1724     3.1697     0.0027
 21   0     6.0037     6.0000    -0.0037     3.7784     3.7784     0.0000
 22   0     5.9047     6.0000     0.0953     3.9587     3.9587     0.0000
 23   0     6.0415     6.0000    -0.0415     3.7828     3.7828     0.0000
 24   0     6.0420     6.0000    -0.0420     3.7827     3.7827     0.0000
 25   0     5.9032     6.0000     0.0968     3.9583     3.9583     0.0000
 26   0     7.3845     7.0000    -0.3845     3.1723     3.1696     0.0027
 27   0     6.1269     6.0000    -0.1269     3.9049     3.9049     0.0000
 28   0     6.0058     6.0000    -0.0058     3.8430     3.8430     0.0000
 29   0     6.0469     6.0000    -0.0469     3.8313     3.8313     0.0000
 30   0     6.0355     6.0000    -0.0355     3.8064     3.8064     0.0000
 31   0     6.0470     6.0000    -0.0470     3.8314     3.8314     0.0000
 32   0     6.0064     6.0000    -0.0064     3.8437     3.8437     0.0000
 33   0     6.1266     6.0000    -0.1266     3.9049     3.9049     0.0000
 34   0     6.0063     6.0000    -0.0063     3.8433     3.8433     0.0000
 35   0     6.0475     6.0000    -0.0475     3.8317     3.8317     0.0000
 36   0     6.0350     6.0000    -0.0350     3.8062     3.8062     0.0000
 37   0     6.0469     6.0000    -0.0469     3.8312     3.8312     0.0000
 38   0     6.0070     6.0000    -0.0070     3.8436     3.8436     0.0000
 39   0     6.0412     6.0000    -0.0412     3.7826     3.7826     0.0000
 40   0     6.0416     6.0000    -0.0416     3.7834     3.7834     0.0000
 41   0     6.1286     6.0000    -0.1286     3.9065     3.9065     0.0000
 42   0     6.0057     6.0000    -0.0057     3.8429     3.8429     0.0000
 43   0     6.0470     6.0000    -0.0470     3.8313     3.8313     0.0000
 44   0     6.0351     6.0000    -0.0351     3.8065     3.8065     0.0000
 45   0     6.0473     6.0000    -0.0473     3.8311     3.8311     0.0000
 46   0     6.0052     6.0000    -0.0052     3.8425     3.8425     0.0000
 47   0     7.3850     7.0000    -0.3850     3.1722     3.1695     0.0027
 48   0     0.9496     1.0000     0.0504     0.9803     0.9803     0.0000
 49   0     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 50   0     0.9597     1.0000     0.0403     0.9912     0.9912     0.0000
 51   0     0.9599     1.0000     0.0401     0.9912     0.9912     0.0000
 52   0     0.9505     1.0000     0.0495     0.9802     0.9802     0.0000
 53   0     0.9505     1.0000     0.0495     0.9967     0.9967     0.0000
 54   0     0.9507     1.0000     0.0493     0.9970     0.9970     0.0000
 55   0     0.9508     1.0000     0.0492     0.9970     0.9970     0.0000
 56   0    27.1207    28.0000     0.8793     3.8112     2.1909     1.6203
 57   0     0.9505     1.0000     0.0495     0.9968     0.9968     0.0000
 58   0     0.9504     1.0000     0.0496     0.9969     0.9969     0.0000
 59   0     0.9601     1.0000     0.0399     0.9913     0.9913     0.0000
 60   0     0.9505     1.0000     0.0495     0.9802     0.9802     0.0000
 61   0     0.9496     1.0000     0.0504     0.9803     0.9803     0.0000
 62   0     0.9505     1.0000     0.0495     0.9802     0.9802     0.0000
 63   0     0.9599     1.0000     0.0401     0.9913     0.9913     0.0000
 64   0     0.9598     1.0000     0.0402     0.9912     0.9912     0.0000
 65   0     0.9505     1.0000     0.0495     0.9802     0.9802     0.0000
 66   0     0.9496     1.0000     0.0504     0.9803     0.9803     0.0000
 67   0     0.9504     1.0000     0.0496     0.9801     0.9801     0.0000
 68   0     0.9599     1.0000     0.0401     0.9912     0.9912     0.0000
 69   0     0.9506     1.0000     0.0494     0.9970     0.9970     0.0000
 70   0     0.9508     1.0000     0.0492     0.9970     0.9970     0.0000
 71   0     0.9600     1.0000     0.0400     0.9912     0.9912     0.0000
 72   0     0.9504     1.0000     0.0496     0.9802     0.9802     0.0000
 73   0     0.9495     1.0000     0.0505     0.9802     0.9802     0.0000
 74   0     0.9505     1.0000     0.0495     0.9802     0.9802     0.0000
 75   0     0.9600     1.0000     0.0400     0.9913     0.9913     0.0000
 76   0     0.9505     1.0000     0.0495     0.9970     0.9970     0.0000
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                1.376659
                0             6               5            6                1.376987
                0             6              48            1                0.991164
                1             6               2            6                1.377728
                1             6              49            1                0.988642
                2             6               3            6                1.375219
                2             6              50            1                0.992623
                3             6               4            6                1.374652
                3             6               6            6                0.988958
                4             6               5            6                1.377710
                4             6              51            1                0.992904
                5             6              52            1                0.988477
                6             6               7            6                1.317182
                6             6              25            6                1.317420
                7             6               8            6                1.159817
                7             6              47            7                1.269007
                8             6               9            6                1.537641
                8             6              76            1                0.988774
                9             6              10            6                1.159910
                9             6              53            1                0.988711
               10             6              11            6                1.317688
               10             6              47            7                1.268341
               11             6              12            6                1.318664
               11             6              41            6                0.988637
               12             6              13            7                1.268246
               12             6              40            6                1.159685
               13             7              14            6                1.269090
               13             7              56           28                0.493915
               14             6              15            6                1.317596
               14             6              39            6                1.159401
               15             6              16            6                1.317211
               15             6              33            6                0.988851
               16             6              17            6                1.159593
               16             6              20            7                1.269341
               17             6              18            6                1.538595
               17             6              54            1                0.988568
               18             6              19            6                1.159442
               18             6              55            1                0.988616
               19             6              20            7                1.268517
               19             6              21            6                1.318082
               20             7              56           28                0.493652
               21             6              22            6                1.317244
               21             6              27            6                0.988900
               22             6              23            6                1.159793
               22             6              26            7                1.268786
               23             6              24            6                1.538086
               23             6              57            1                0.988719
               24             6              25            6                1.159537
               24             6              58            1                0.988559
               25             6              26            7                1.268898
               26             7              56           28                0.493689
               27             6              28            6                1.375047
               27             6              32            6                1.375042
               28             6              29            6                1.377347
               28             6              59            1                0.992995
               29             6              30            6                1.377160
               29             6              60            1                0.988505
               30             6              31            6                1.376679
               30             6              61            1                0.991196
               31             6              32            6                1.377934
               31             6              62            1                0.988530
               32             6              63            1                0.992875
               33             6              34            6                1.374913
               33             6              38            6                1.375277
               34             6              35            6                1.377765
               34             6              64            1                0.992802
               35             6              36            6                1.376938
               35             6              65            1                0.988611
               36             6              37            6                1.376778
               36             6              66            1                0.991180
               37             6              38            6                1.377535
               37             6              67            1                0.988493
               38             6              68            1                0.992865
               39             6              40            6                1.538469
               39             6              69            1                0.988622
               40             6              70            1                0.988522
               41             6              42            6                1.375855
               41             6              46            6                1.375684
               42             6              43            6                1.377462
               42             6              71            1                0.992763
               43             6              44            6                1.377043
               43             6              72            1                0.988615
               44             6              45            6                1.377166
               44             6              73            1                0.991030
               45             6              46            6                1.376967
               45             6              74            1                0.988589
               46             6              75            1                0.992878
               47             7              56           28                0.493863
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 11
   prop. index: 1
        Van der Waals Correction:       -0.1197433094
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 11
   prop. index: 1
       Filename                          : /scratch/jalbertsma/NiTPP-HS-OPT/NiTPP-HS-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) :        0.0198795742
        Electronic Contribution:
                  0    
      0       0.019618
      1       0.033883
      2       0.041696
        Nuclear Contribution:
                  0    
      0      -0.026476
      1      -0.032864
      2      -0.045317
        Total Dipole moment:
                  0    
      0      -0.006857
      1       0.001019
      2      -0.003621
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     1 
    Coordinates:
               0 C     -1.351865745959   -0.142408128931    0.213979454465
               1 C     -0.824394974400    0.488112340014   -0.913146529442
               2 C      0.555721692807    0.597201082123   -1.073719451799
               3 C      1.430465591478    0.074171509534   -0.110871748334
               4 C      0.889755659005   -0.558277819112    1.017685865526
               5 C     -0.490390566327   -0.663650074091    1.179654963545
               6 C      2.904327867434    0.178047816821   -0.285987118630
               7 C      3.479375983705    1.459258545154   -0.304686495258
               8 C      2.737172701833    2.680048710419   -0.101554943676
               9 C      3.629494331321    3.703656060385   -0.206104007495
              10 C      4.916859040843    3.107634795494   -0.471001449058
              11 C      6.099928446463    3.842725588050   -0.649353020073
              12 C      7.367579335330    3.269202396877   -0.838098568927
              13 N      7.660265698077    1.934597784675   -0.805506909768
              14 C      9.007147451530    1.822450977313   -1.009681138643
              15 C      9.743923229176    0.627271766572   -1.033968348853
              16 C      9.178625494442   -0.654121637186   -0.930170539044
              17 C      9.947057375836   -1.875451008050   -0.898096733213
              18 C      9.053437095103   -2.899005767566   -0.805784793369
              19 C      7.739592754855   -2.302662548336   -0.780698235387
              20 N      7.844267476314   -0.940847546616   -0.848003169482
              21 C      6.545514452704   -3.036760737234   -0.699409732255
              22 C      5.267131820227   -2.462019501518   -0.616038778974
              23 C      4.039441954823   -3.221046476930   -0.632345213742
              24 C      3.022022436663   -2.323262176976   -0.517150224785
              25 C      3.628811579377   -1.016223998027   -0.429966494776
              26 N      4.987795105712   -1.127421698631   -0.520811375507
              27 C      6.638186060018   -4.522162841334   -0.707283870214
              28 C      7.124351067669   -5.202515019003   -1.832603891317
              29 C      7.208311649156   -6.593745572583   -1.839145332549
              30 C      6.811636484471   -7.325684182459   -0.719630865329
              31 C      6.327582924408   -6.658343754483    0.405799429468
              32 C      6.239069847077   -5.267396872950    0.411189478309
              33 C     11.220261739388    0.725538800364   -1.193375413244
              34 C     12.005766005426    1.341045166321   -0.208750902034
              35 C     13.388715989344    1.430419888286   -0.357385043477
              36 C     14.006970557192    0.909753988781   -1.494322435011
              37 C     13.234236491322    0.298034692671   -2.481684781431
              38 C     11.851746371455    0.204943426052   -2.331846795983
              39 C      9.582272027370    3.129579992194   -1.220638793281
              40 C      8.564147043330    4.027844481268   -1.114474779312
              41 C      6.003456307954    5.327847956198   -0.647729867380
              42 C      5.287319318795    5.996508985992   -1.650676961732
              43 C      5.200286258851    7.387484300969   -1.652998261399
              44 C      5.824469515096    8.130135029833   -0.650402051366
              45 C      6.538001115834    7.474471881742    0.353231922727
              46 C      6.629534720658    6.083624310209    0.353379284623
              47 N      4.799649888124    1.746170747739   -0.517352822005
              48 H     -2.433983409884   -0.227770961699    0.339754861035
              49 H     -1.491885250825    0.894783197238   -1.676874052487
              50 H      0.965784996557    1.084369767250   -1.961709949783
              51 H      1.561698430441   -0.964754430745    1.777632074650
              52 H     -0.894748334828   -1.155111929401    2.068008856593
              53 H      3.434362745400    4.768288305402   -0.099418917203
              54 H     11.032033406002   -1.942724602488   -0.929534720287
              55 H      9.267381995942   -3.963779299851   -0.747788131598
              56 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
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     2 
    Coordinates:
               0 C     -1.353814424842   -0.140840811612    0.202380003248
               1 C     -0.822514624154    0.487791730769   -0.923999343404
               2 C      0.558123221645    0.596302444177   -1.080207818796
               3 C      1.429493921037    0.074486185748   -0.113678911508
               4 C      0.885019011609   -0.556089081227    1.014077520907
               5 C     -0.495671827927   -0.660801939839    1.171691593656
               6 C      2.903972753032    0.178148957512   -0.283946280954
               7 C      3.479614837077    1.458646044101   -0.297562775942
               8 C      2.738226842043    2.679403003767   -0.093302246191
               9 C      3.630613841714    3.703136439144   -0.197358056788
              10 C      4.917837317428    3.107969551586   -0.463179936357
              11 C      6.099719256948    3.843031091936   -0.645995501997
              12 C      7.367700536740    3.269282444276   -0.829395468186
              13 N      7.660537231506    1.933838486065   -0.796098597916
              14 C      9.007874739977    1.821837010784   -1.003152654152
              15 C      9.744218352888    0.626960024910   -1.034989838322
              16 C      9.179484357877   -0.653826413872   -0.926852991650
              17 C      9.947427735664   -1.875102728014   -0.894262974237
              18 C      9.053957073982   -2.898774618998   -0.800601678938
              19 C      7.740041443270   -2.303299111170   -0.775512910854
              20 N      7.844635548192   -0.940749206247   -0.841881935770
              21 C      6.546277890257   -3.037379389593   -0.697050909927
              22 C      5.268780076930   -2.462427749014   -0.607050523210
              23 C      4.041200159877   -3.220869550688   -0.620597272563
              24 C      3.023735298430   -2.323091388638   -0.505920269819
              25 C      3.629520599680   -1.015897461125   -0.421304455297
              26 N      4.989519206903   -1.126973431611   -0.510689579835
              27 C      6.638737219055   -4.522796883375   -0.707247889687
              28 C      7.122361170524   -5.201711427007   -1.834494166638
              29 C      7.206444175576   -6.592905600206   -1.842821604962
              30 C      6.812495786092   -7.326166504220   -0.723204663219
              31 C      6.331005636097   -6.660211129658    0.404126009870
              32 C      6.242307457937   -5.269303757465    0.411312606521
              33 C     11.220240683706    0.725419384572   -1.197452053103
              34 C     12.007683111898    1.338938885107   -0.213173098865
              35 C     13.390366599134    1.428126044113   -0.364192728122
              36 C     14.006312176837    0.909304702076   -1.503205752203
              37 C     13.231575281361    0.299589775453   -2.490245257504
              38 C     11.849348321196    0.206622787101   -2.338022459981
              39 C      9.582490870146    3.129157954082   -1.211455020715
              40 C      8.564528201040    4.027401829251   -1.103908291828
              41 C      6.002981892778    5.328171248700   -0.647189310994
              42 C      5.288258078103    5.994920941214   -1.652387445387
              43 C      5.201035643327    7.385862532174   -1.657214206492
              44 C      5.823500136857    8.130311636717   -0.654878844522
              45 C      6.535538213121    7.476497809789    0.351006135322
              46 C      6.627366137497    6.085687458109    0.353625322832
              47 N      4.800891538422    1.745738282945   -0.508131063519
              48 H     -2.436356917597   -0.225711732645    0.324752529458
              49 H     -1.487390239741    0.893478592173   -1.690514654214
              50 H      0.971262951830    1.082050960564   -1.967548000249
              51 H      1.554356831319   -0.961542817102    1.776850515842
              52 H     -0.903072339470   -1.150770338178    2.059469620235
              53 H      3.435141245975    4.767738089642   -0.091308046658
              54 H     11.032319285977   -1.942437181130   -0.927390856673
              55 H      9.268174075246   -3.963486128409   -0.743096676552
              56 Ni     6.344860699311    0.402956422403   -0.471798192132
              57 H      3.966079439218   -4.300807710040   -0.725717008248
              58 H      1.955504383060   -2.527022781122   -0.500333753950
              59 H      7.426606229164   -4.630160307519   -2.714737279541
              60 H      7.579493769284   -7.107313047433   -2.731844008171
              61 H      6.880207929027   -8.416757178533   -0.729421847716
              62 H      6.024138832087   -7.226766712322    1.286774477243
              63 H      5.869595489050   -4.749721833164    1.297477061227
              64 H     11.528653660340    1.740545849265    0.683133051599
              65 H     13.990509933559    1.903094881468    0.415815546909
              66 H     15.090259413399    0.980055940157   -1.621863879608
              67 H     13.705509217128   -0.104753302373   -3.388060977355
              68 H     11.244156882653   -0.266356765891   -3.115304912219
              69 H     10.627577434123    3.332905795288   -1.433420612055
              70 H      8.616382847045    5.107445364010   -1.220616866041
              71 H      4.804834768221    5.413137480780   -2.441059766006
              72 H      4.645651431519    7.890934741477   -2.451332493701
              73 H      5.753538577200    9.220797159357   -0.657737694970
              74 H      7.022049794486    8.052791263071    1.141813564455
              75 H      7.182126139591    5.575245168565    1.144695971933
              76 H      1.672627292067    2.745843643493    0.113756835660
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     3 
    Coordinates:
               0 C     -1.352422803209   -0.132870440196    0.203205435002
               1 C     -0.822935862986    0.491948739975   -0.926103100567
               2 C      0.557492486670    0.598036670333   -1.085833366577
               3 C      1.430087099481    0.077166431417   -0.120101399321
               4 C      0.887641928396   -0.548636383400    1.011233003833
               5 C     -0.492835777262   -0.650982446717    1.172222172502
               6 C      2.904239443611    0.179112209774   -0.295167165359
               7 C      3.480482594722    1.457841666238   -0.309209619958
               8 C      2.741548569702    2.677308882465   -0.094671251062
               9 C      3.633459965288    3.700702122022   -0.197434722456
              10 C      4.918388499584    3.107302639012   -0.473553088798
              11 C      6.098331580400    3.842919921560   -0.655370881874
              12 C      7.365292712610    3.268768263860   -0.836546401446
              13 N      7.654758840290    1.930596083088   -0.817684866996
              14 C      9.005633918326    1.820947747199   -1.014115734583
              15 C      9.741995351350    0.627453166310   -1.052059855274
              16 C      9.176675947877   -0.651530243668   -0.945283262813
              17 C      9.944486017259   -1.871613394278   -0.902607482668
              18 C      9.051820481881   -2.894925181062   -0.807068750982
              19 C      7.737974401446   -2.301053977296   -0.790766411161
              20 N      7.839693543064   -0.937468386401   -0.869951736397
              21 C      6.546407859762   -3.035616548312   -0.708209954724
              22 C      5.270735425992   -2.460158029233   -0.612909000464
              23 C      4.044433364692   -3.218899767000   -0.608805955185
              24 C      3.027234478668   -2.321655334389   -0.494577030096
              25 C      3.630835304486   -1.013510188847   -0.427483864321
              26 N      4.991792473132   -1.121930538654   -0.530144074283
              27 C      6.641367337248   -4.521027034626   -0.708820598210
              28 C      7.124232600350   -5.206058252822   -1.832532511561
              29 C      7.211818946411   -6.597084449821   -1.831648705389
              30 C      6.822496508079   -7.323710836893   -0.706131606326
              31 C      6.342543390991   -6.651398756711    0.418093119560
              32 C      6.250409197379   -5.260722259325    0.416194209654
              33 C     11.219014422992    0.723361767748   -1.207048678050
              34 C     12.003333621245    1.329368752915   -0.215685720251
              35 C     13.387216802742    1.412658325665   -0.358460706895
              36 C     14.007243366726    0.895030562218   -1.495818144496
              37 C     13.235546543198    0.292011819433   -2.489294145813
              38 C     11.852053707543    0.204789957709   -2.345336723720
              39 C      9.581565886848    3.129177918525   -1.205934208900
              40 C      8.564215342638    4.027018466775   -1.096104096925
              41 C      6.000180399454    5.327940428440   -0.647589274493
              42 C      5.284845025265    5.999013325358   -1.649256278555
              43 C      5.193691748519    7.389696976103   -1.644933990871
              44 C      5.812478635905    8.129124968257   -0.636666730203
              45 C      6.524428606375    7.470645627930    0.366266037175
              46 C      6.620196880927    6.080149351338    0.359823646004
              47 N      4.801709618622    1.744144695869   -0.530689766923
              48 H     -2.434798657534   -0.215909203473    0.328299490952
              49 H     -1.489031781882    0.896531877482   -1.692137328577
              50 H      0.969422801376    1.080930249344   -1.975331479772
              51 H      1.558157848596   -0.952667383279    1.773683875031
              52 H     -0.898920493178   -1.137630692073    2.062420666883
              53 H      3.439795598926    4.764643202076   -0.081171227257
              54 H     11.029748264039   -1.937913089332   -0.927161410857
              55 H      9.266534790014   -3.958997122468   -0.739067746705
              56 Ni     6.333109950862    0.403937570129   -0.584492193617
              57 H      3.969841471092   -4.300087565442   -0.700238117718
              58 H      1.959504476900   -2.527133603808   -0.475561891350
              59 H      7.425200224111   -4.639625677018   -2.717219303987
              60 H      7.584065798082   -7.116564154738   -2.718046059199
              61 H      6.892958359194   -8.414152715176   -0.705168762151
              62 H      6.039609812951   -7.212736716736    1.305420304566
              63 H      5.878982837368   -4.736141792677    1.299916541213
              64 H     11.521036463131    1.729315656101    0.679569492731
              65 H     13.985079848729    1.881704873387    0.426851277712
              66 H     15.092196936283    0.960925961722   -1.607847446319
              67 H     13.712907386304   -0.112066415961   -3.385396576734
              68 H     11.249184994781   -0.264002008617   -3.126993717086
              69 H     10.628659136765    3.334341486654   -1.416517370109
              70 H      8.618436403934    5.108272527615   -1.199188863924
              71 H      4.803631084727    5.420995214813   -2.442081090618
              72 H      4.637850860765    7.898451972320   -2.436363701666
              73 H      5.739269529089    9.219381708106   -0.632257659100
              74 H      7.007523416195    8.042973547911    1.162019399879
              75 H      7.174379708992    5.566003284099    1.148870931352
              76 H      1.677624258255    2.742613989608    0.121597258147
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     4 
    Coordinates:
               0 C     -1.353356707037   -0.125779922247    0.185090748174
               1 C     -0.815910902591    0.492285201376   -0.944131547152
               2 C      0.565693236426    0.595266825149   -1.095818270770
               3 C      1.431389072563    0.077951996348   -0.122011352075
               4 C      0.881029620959   -0.540957147640    1.009277353999
               5 C     -0.500635336585   -0.640097135794    1.162199416297
               6 C      2.906625687124    0.178472553066   -0.289689298119
               7 C      3.483642181008    1.456250998555   -0.303114600588
               8 C      2.746122764736    2.674467016774   -0.079038095421
               9 C      3.637635211382    3.697713903156   -0.181958482440
              10 C      4.920290364578    3.104676997611   -0.467738748135
              11 C      6.098940302315    3.840833305180   -0.651877311879
              12 C      7.364797770161    3.265530678472   -0.831080080332
              13 N      7.652636297896    1.926285105213   -0.810341483031
              14 C      9.003752412332    1.819142354364   -1.010902820536
              15 C      9.740976226528    0.627392828877   -1.053559532785
              16 C      9.175407418283   -0.650952625830   -0.946011058505
              17 C      9.943995623688   -1.869874297023   -0.894263497770
              18 C      9.051760547431   -2.892974499156   -0.797315625744
              19 C      7.738015979621   -2.299517231333   -0.789122012776
              20 N      7.838246651443   -0.935396883782   -0.865034097890
              21 C      6.547525624425   -3.034659286377   -0.704605932758
              22 C      5.273651479290   -2.458092179362   -0.603186795266
              23 C      4.048649192228   -3.218120163337   -0.585590450185
              24 C      3.031750103686   -2.321419473408   -0.471386212199
              25 C      3.634820984520   -1.012825930837   -0.417324709915
              26 N      4.996941164872   -1.118856613931   -0.517734873039
              27 C      6.642525311764   -4.520133089145   -0.709585066957
              28 C      7.118499108119   -5.201454016567   -1.838419486773
              29 C      7.206076503597   -6.592515399155   -1.842576548335
              30 C      6.823663141573   -7.322771860885   -0.717077211332
              31 C      6.350689827767   -6.654113280000    0.412299145015
              32 C      6.258478948161   -5.263434016070    0.415479535061
              33 C     11.217751825342    0.723149897956   -1.211464482123
              34 C     12.004907730176    1.325144174339   -0.219902126692
              35 C     13.388595756334    1.407032238140   -0.365468616147
              36 C     14.005405636665    0.892138717502   -1.505831191560
              37 C     13.230762935100    0.293518350508   -2.499650306286
              38 C     11.847409252200    0.207756418119   -2.353003413552
              39 C      9.581864895023    3.127842032131   -1.189668155485
              40 C      8.564902530720    4.025143425102   -1.078713055312
              41 C      5.999272199968    5.325889219541   -0.648162474085
              42 C      5.284411346017    5.992446924776   -1.653144785790
              43 C      5.190277804286    7.382984504111   -1.653044373714
              44 C      5.805654701607    8.126592024529   -0.645788391288
              45 C      6.517296285896    7.472563665328    0.360288880367
              46 C      6.615969059031    6.082212276536    0.358198945872
              47 N      4.806046367426    1.740961070556   -0.520403513029
              48 H     -2.436628771698   -0.206409560961    0.303905943695
              49 H     -1.476599364847    0.894185101260   -1.716248556481
              50 H      0.984012595566    1.073339547795   -1.984920168605
              51 H      1.546072482915   -0.941449618630    1.778332807014
              52 H     -0.913106058304   -1.121085032886    2.052541440814
              53 H      3.445800469808    4.761194637602   -0.059194427962
              54 H     11.029346577471   -1.934999362212   -0.913351061005
              55 H      9.266212034448   -3.956547834940   -0.722196072666
              56 Ni     6.326234825564    0.403499302458   -0.649968956004
              57 H      3.974805373945   -4.300048023345   -0.668197123814
              58 H      1.964342671229   -2.527539531721   -0.443335153874
              59 H      7.413983183957   -4.632138980923   -2.723100548362
              60 H      7.572849177288   -7.109136302539   -2.732922945465
              61 H      6.893965034936   -8.413216193880   -0.720142630545
              62 H      6.053250316361   -7.218346984197    1.299653725205
              63 H      5.892540574739   -4.741784658528    1.303203778458
              64 H     11.525091490567    1.722724205904    0.677741210149
              65 H     13.988840809232    1.872689249092    0.420055616272
              66 H     15.090198128011    0.956959495059   -1.620016462954
              67 H     13.705664292936   -0.108243794599   -3.398101947946
              68 H     11.242125061331   -0.257702407212   -3.134753711782
              69 H     10.630518887578    3.333617065160   -1.391913324216
              70 H      8.620201668348    5.107268832905   -1.172043452305
              71 H      4.805619046479    5.411040287686   -2.444930340825
              72 H      4.634667650571    7.888264654806   -2.446873201673
              73 H      5.730142189716    9.216708718625   -0.644674665524
              74 H      6.997644049063    8.048263436942    1.155279409800
              75 H      7.169558922361    5.571544988266    1.149894159274
              76 H      1.683590305930    2.738429130026    0.144016774811
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     5 
    Coordinates:
               0 C     -1.356162275672   -0.114847016181    0.177626985768
               1 C     -0.812410513097    0.499993230852   -0.950408482633
               2 C      0.570151681183    0.597953574335   -1.097099440087
               3 C      1.430509875731    0.078689050717   -0.119500691825
               4 C      0.873837456024   -0.536588901305    1.010703227989
               5 C     -0.508781850105   -0.630820954341    1.158594976114
               6 C      2.906549123539    0.177059452908   -0.281111492000
               7 C      3.483684726972    1.455284456654   -0.295291088897
               8 C      2.744856859801    2.673876006492   -0.076960470536
               9 C      3.636647186917    3.697411576090   -0.179648279922
              10 C      4.920309353685    3.103795734085   -0.460102186919
              11 C      6.099496272042    3.840288954413   -0.644030886835
              12 C      7.365651149167    3.264835235507   -0.824996955032
              13 N      7.654212055427    1.925900388525   -0.803040214863
              14 C      9.004761739418    1.818599899409   -1.005634696143
              15 C      9.742346117964    0.626455124347   -1.047768457571
              16 C      9.176495284372   -0.652586643486   -0.941785587316
              17 C      9.945090056283   -1.871810847293   -0.896474029580
              18 C      9.052621865185   -2.895201033679   -0.799156780978
              19 C      7.739081247094   -2.301223824924   -0.784293097307
              20 N      7.839875996135   -0.937427794455   -0.857734350631
              21 C      6.548332403709   -3.036719733053   -0.697317868085
              22 C      5.273740378875   -2.460324615305   -0.595534551598
              23 C      4.048507383003   -3.220147376521   -0.581808887805
              24 C      3.031308295080   -2.323127497547   -0.467248129758
              25 C      3.634754299706   -1.014900368092   -0.409254778377
              26 N      4.996848549430   -1.121595733642   -0.507571067221
              27 C      6.644271648500   -4.521962611283   -0.706783736401
              28 C      7.120168701983   -5.199147647276   -1.838115512536
              29 C      7.209780106649   -6.590051951174   -1.846549373878
              30 C      6.829671191349   -7.324213645693   -0.722806111652
              31 C      6.357399234507   -6.659589438491    0.409273603874
              32 C      6.263307783960   -5.269087197866    0.416759347880
              33 C     11.218705601470    0.722047223206   -1.209544707949
              34 C     12.008907183836    1.321768765892   -0.218988050001
              35 C     13.392114011009    1.404117758564   -0.368584088341
              36 C     14.005495475939    0.891703997881   -1.511930481919
              37 C     13.227922206692    0.294754662666   -2.504473333213
              38 C     11.845022589839    0.208486750790   -2.353766392591
              39 C      9.582094784988    3.127054733197   -1.188836549637
              40 C      8.564781181920    4.024490005746   -1.077266289658
              41 C      5.998387939720    5.325337112174   -0.644936076386
              42 C      5.284400412832    5.987952475299   -1.653215785078
              43 C      5.188286968925    7.378383466703   -1.657492458001
              44 C      5.800633754476    8.125899338418   -0.651278538974
              45 C      6.510966847631    7.475860922196    0.358309138151
              46 C      6.611651878779    6.085636277453    0.360576247856
              47 N      4.806045626770    1.740237631181   -0.509478405854
              48 H     -2.440176131102   -0.191317246812    0.292713614089
              49 H     -1.468865226268    0.903659564110   -1.725271969375
              50 H      0.993452704182    1.074265571328   -1.984864934877
              51 H      1.534657786290   -0.937783861675    1.783111277138
              52 H     -0.926243623298   -1.108887442012    2.048251852762
              53 H      3.444522920977    4.761192744295   -0.060289686565
              54 H     11.030353089911   -1.936767978369   -0.919679375027
              55 H      9.266593974994   -3.959077770226   -0.727723716840
              56 Ni     6.325181258782    0.401988011516   -0.659468867136
              57 H      3.974657454995   -4.301779408378   -0.666704414732
              58 H      1.963863867148   -2.528828564028   -0.441059731545
              59 H      7.414244179443   -4.626662421841   -2.721229919447
              60 H      7.576447092542   -7.103447100543   -2.738796571264
              61 H      6.901552611252   -8.414526690164   -0.729190149959
              62 H      6.062115218847   -7.226866332205    1.295411524267
              63 H      5.898143624716   -4.750563025168    1.306657644978
              64 H     11.531786131447    1.717690561585    0.680846807337
              65 H     13.994671747296    1.868378468400    0.416014369550
              66 H     15.089908661376    0.956981154293   -1.629317286380
              67 H     13.700151512550   -0.105214781338   -3.405139991443
              68 H     11.237412482974   -0.255523271310   -3.134585533693
              69 H     10.630140373469    3.332581097114   -1.393811330834
              70 H      8.619310991611    5.106356286723   -1.172691617988
              71 H      4.807924873513    5.403504276242   -2.444168788002
              72 H      4.633504767939    7.880502925766   -2.453913234685
              73 H      5.723573332259    9.215916311816   -0.653560928677
              74 H      6.988773133090    8.054641070108    1.152626134170
              75 H      7.164189057762    5.578191025305    1.155089004638
              76 H      1.681620045215    2.737677869827    0.142554706400
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     6 
    Coordinates:
               0 C     -1.356860145789   -0.113507611514    0.178066057746
               1 C     -0.812001593332    0.501304782957   -0.949350720313
               2 C      0.570642583861    0.597645923254   -1.095456077136
               3 C      1.430041471508    0.077525586276   -0.117477468796
               4 C      0.872261199692   -0.539001546629    1.011245935808
               5 C     -0.510472908695   -0.631763555314    1.158521365506
               6 C      2.906040184695    0.175407924854   -0.278132007942
               7 C      3.482791273913    1.454651537449   -0.293597484296
               8 C      2.742712769579    2.674003553481   -0.080412987741
               9 C      3.634779302095    3.697691513816   -0.183464710168
              10 C      4.919710294758    3.103195527768   -0.458138402275
              11 C      6.100033721126    3.839681164837   -0.640732811171
              12 C      7.366528466335    3.264461141605   -0.824082545518
              13 N      7.656535257949    1.926534616605   -0.799089635848
              14 C      9.005757522975    1.818555299614   -1.005006038436
              15 C      9.743361796703    0.625762314153   -1.045429229784
              16 C      9.177392651948   -0.654255800158   -0.941494039338
              17 C      9.946129541901   -1.873969775267   -0.901572776364
              18 C      9.053473501868   -2.897624336919   -0.803852680498
              19 C      7.739763068903   -2.303089845127   -0.783713955965
              20 N      7.841782453388   -0.939846432622   -0.852746243002
              21 C      6.548279303470   -3.038664420412   -0.694335531990
              22 C      5.272730378216   -2.462811514678   -0.594040580881
              23 C      4.047173772343   -3.222807432276   -0.583603478374
              24 C      3.029674506584   -2.325323841207   -0.469189219085
              25 C      3.633820596883   -1.017274626842   -0.407963145702
              26 N      4.995439500615   -1.125275978636   -0.502294439155
              27 C      6.643882611925   -4.523716798546   -0.703956470431
              28 C      7.120948625281   -5.200831950611   -1.834881621426
              29 C      7.209548129846   -6.591777618976   -1.843708886039
              30 C      6.826593292727   -7.326084614161   -0.721057044105
              31 C      6.352059816775   -6.661579277303    0.410109343947
              32 C      6.259110545307   -5.271017010832    0.417999723733
              33 C     11.219483776226    0.722742842653   -1.207774510684
              34 C     12.009268783895    1.323350558674   -0.217474018964
              35 C     13.392068607882    1.409708119754   -0.368542150405
              36 C     14.005492483282    0.900772175639   -1.513391238506
              37 C     13.228307041640    0.303419282721   -2.505986102073
              38 C     11.845830926159    0.213105464659   -2.353759672980
              39 C      9.582922346202    3.127110998661   -1.190977277556
              40 C      8.565105311928    4.024651378590   -1.079285457399
              41 C      5.999450214498    5.324764520196   -0.642415757295
              42 C      5.287894668398    5.987434855965   -1.652447378988
              43 C      5.193232289919    7.377962827268   -1.658031713417
              44 C      5.805149408152    8.125733669108   -0.651767053685
              45 C      6.513854731940    7.475784479199    0.358975239661
              46 C      6.612962593314    6.085438376225    0.362594609247
              47 N      4.805079326664    1.740050773750   -0.502587207320
              48 H     -2.440931721122   -0.188621235660    0.292801658038
              49 H     -1.467642976516    0.906251219418   -1.724137340922
              50 H      0.994777933919    1.073852587660   -1.982770788243
              51 H      1.532331932840   -0.942159004249    1.783175821859
              52 H     -0.928804370227   -1.110330876663    2.047360586024
              53 H      3.442473634825    4.761842714397   -0.067348685162
              54 H     11.031371016408   -1.938766640463   -0.928060364509
              55 H      9.267118991766   -3.961785929637   -0.735307350142
              56 Ni     6.324389805232    0.400530001127   -0.666497162376
              57 H      3.973368974734   -4.304504121721   -0.669481234542
              58 H      1.961994779073   -2.530574123256   -0.444014625056
              59 H      7.417001282238   -4.628163786430   -2.717164636527
              60 H      7.577554057542   -7.105087779363   -2.735430425184
              61 H      6.897508072160   -8.416456937502   -0.727774998412
              62 H      6.054075216227   -7.228979458965    1.295194246667
              63 H      5.891926981573   -4.752516636298    1.307071116205
              64 H     11.532055964329    1.717333776098    0.683166504616
              65 H     13.994219801453    1.874714317716    0.415894352138
              66 H     15.089554268321    0.969465679093   -1.632095314039
              67 H     13.700510025008   -0.093497654705   -3.408001730830
              68 H     11.238522250070   -0.250757541622   -3.134873914619
              69 H     10.630874336523    3.332562758053   -1.397095438859
              70 H      8.619009686806    5.106592384943   -1.175641568032
              71 H      4.812013362798    5.402890750807   -2.443658457725
              72 H      4.640042828593    7.880000227296   -2.455597048802
              73 H      5.729370165500    9.215835292456   -0.655137100828
              74 H      6.991786051235    8.054766651930    1.153041376830
              75 H      7.164707015109    5.578214749327    1.157811968351
              76 H      1.678852391685    2.737901412970    0.136112099989
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     7 
    Coordinates:
               0 C     -1.356831370020   -0.114850440546    0.180489909638
               1 C     -0.813052509699    0.499625319634   -0.947673853764
               2 C      0.569423226359    0.596525150316   -1.094817630905
               3 C      1.429845919439    0.077107548420   -0.117269510994
               4 C      0.873097143242   -0.538953140592    1.012258122652
               5 C     -0.509498171746   -0.632173022254    1.160634600687
               6 C      2.905729710034    0.175255259515   -0.278785402676
               7 C      3.482162670348    1.454780890742   -0.295116326282
               8 C      2.741696296447    2.674547181762   -0.084300126338
               9 C      3.633936659144    3.698082777160   -0.186860121415
              10 C      4.919349660342    3.103345166481   -0.459666862252
              11 C      6.099986891694    3.839680066829   -0.641307921430
              12 C      7.366684593687    3.264911990136   -0.825574365161
              13 N      7.657316568009    1.927436905214   -0.800242397828
              14 C      9.006131651078    1.819003581184   -1.006438429389
              15 C      9.743384834187    0.625784607856   -1.045785168655
              16 C      9.177394056201   -0.654293854384   -0.942504891770
              17 C      9.946140243133   -1.874221563341   -0.904488276913
              18 C      9.053591273074   -2.897895263607   -0.806628200134
              19 C      7.739706047426   -2.303313791661   -0.784542869946
              20 N      7.842118916816   -0.940235132458   -0.852775373243
              21 C      6.548142648954   -3.038881096072   -0.694358100588
              22 C      5.272110709229   -2.463493968654   -0.595096396876
              23 C      4.046222559868   -3.223323692721   -0.587366889780
              24 C      3.028743717391   -2.325734574744   -0.473059738534
              25 C      3.633112607114   -1.017729736386   -0.409353015380
              26 N      4.994425384995   -1.126373942996   -0.503091329270
              27 C      6.643629424952   -4.523948256348   -0.703058786038
              28 C      7.120347585892   -5.202214958586   -1.833541415617
              29 C      7.208557693625   -6.593180726509   -1.841203338098
              30 C      6.825833416481   -7.326456239174   -0.717727778900
              31 C      6.351958818082   -6.660875116908    0.413095458299
              32 C      6.259269761685   -5.270274740016    0.419785415805
              33 C     11.219542843545    0.723069392888   -1.207535193663
              34 C     12.008590300098    1.323522168341   -0.216531830317
              35 C     13.391446025196    1.410679174940   -0.366841158447
              36 C     14.005713098053    0.902602695418   -1.511609172290
              37 C     13.229327626204    0.305046469407   -2.504732070428
              38 C     11.846811288131    0.213928210593   -2.353249555139
              39 C      9.582951189932    3.127595000910   -1.194498398994
              40 C      8.565048910383    4.025109244877   -1.082725889450
              41 C      5.999911334148    5.324792021219   -0.641796520984
              42 C      5.289087953447    5.988948124527   -1.651395281140
              43 C      5.195366242703    7.379539089759   -1.655680215558
              44 C      5.807364619772    8.125963678718   -0.648437408910
              45 C      6.515112671698    7.474547876089    0.362022978348
              46 C      6.613282392189    6.084123170465    0.364315694321
              47 N      4.804360851824    1.740387510590   -0.503039171899
              48 H     -2.440804573471   -0.190248424773    0.296131054469
              49 H     -1.469443823581    0.903763797394   -1.722289612781
              50 H      0.992661255667    1.072198394268   -1.982871976206
              51 H      1.533926138942   -0.941436781868    1.783950418749
              52 H     -0.926982202521   -1.110460173324    2.050080952287
              53 H      3.441471659072    4.762328960752   -0.071890117614
              54 H     11.031349731852   -1.939037615627   -0.932362133047
              55 H      9.267358318129   -3.962096660048   -0.739258598838
              56 Ni     6.324392859643    0.400484572509   -0.665907371200
              57 H      3.972223431189   -4.304793442617   -0.675011273447
              58 H      1.961031523832   -2.530762359568   -0.449766040300
              59 H      7.415967603150   -4.630387155390   -2.716554586047
              60 H      7.576015047558   -7.107352773039   -2.732683471602
              61 H      6.896599487261   -8.416847898598   -0.723478022147
              62 H      6.054275375389   -7.227457505379    1.298877193090
              63 H      5.892709727745   -4.750905309155    1.308637481552
              64 H     11.530720824214    1.716823868229    0.684060270296
              65 H     13.992969427702    1.875660568907    0.418120118818
              66 H     15.089811998847    0.971937148928   -1.629740173293
              67 H     13.702212124375   -0.091336452941   -3.406624144590
              68 H     11.240167365723   -0.250073158645   -3.134806912344
              69 H     10.630592474827    3.333025692570   -1.401983831143
              70 H      8.618663380214    5.106894987801   -1.180434814077
              71 H      4.813204598459    5.405507900798   -2.443427570681
              72 H      4.642894389318    7.882724244165   -2.453025539728
              73 H      5.732270250904    9.216122334213   -0.650751395814
              74 H      6.993063690184    8.052443359679    1.156888627131
              75 H      7.164326836943    5.575783716706    1.159313079642
              76 H      1.677562857203    2.738759166475    0.130746645015
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     8 
    Coordinates:
               0 C     -1.356454828966   -0.117736258040    0.181852914897
               1 C     -0.813908854774    0.497542979705   -0.946486566093
               2 C      0.568390923437    0.595618008075   -1.094518538940
               3 C      1.429915956778    0.076652298536   -0.117677290375
               4 C      0.874390580319   -0.540246939508    1.012012370345
               5 C     -0.508043692376   -0.634677864862    1.161268489584
               6 C      2.905709160187    0.175359612072   -0.279988186373
               7 C      3.481948248081    1.454914068845   -0.296445855083
               8 C      2.741500804584    2.674837641427   -0.085931071109
               9 C      3.633686467371    3.698273942825   -0.188736548376
              10 C      4.919351452852    3.103537121028   -0.460816840799
              11 C      6.099995914350    3.839757891822   -0.642165384911
              12 C      7.366822216120    3.265387703804   -0.826583709445
              13 N      7.657785127906    1.928120425795   -0.801206312668
              14 C      9.006424392007    1.819452676685   -1.007584861764
              15 C      9.743316461418    0.626001197137   -1.046722147852
              16 C      9.177342771752   -0.653959557486   -0.943362784093
              17 C      9.946042484701   -1.874032794350   -0.905580821895
              18 C      9.053591371095   -2.897653067756   -0.807709810865
              19 C      7.739591579102   -2.303126374243   -0.785240718275
              20 N      7.842159297869   -0.940032321997   -0.853140534350
              21 C      6.548086951480   -3.038633646685   -0.695100604376
              22 C      5.271913677963   -2.463584795959   -0.596101101990
              23 C      4.045892884520   -3.223467873462   -0.588138767963
              24 C      3.028474937450   -2.325887615608   -0.474079997437
              25 C      3.632852691693   -1.017705069735   -0.410550756730
              26 N      4.994035974036   -1.126640980509   -0.503899662218
              27 C      6.643212539515   -4.523759336216   -0.703033011025
              28 C      7.119799754209   -5.203153093758   -1.832912206271
              29 C      7.207171968664   -6.594165787067   -1.839563155433
              30 C      6.823618260962   -7.326433290373   -0.715711693955
              31 C      6.349716055523   -6.659779818133    0.414452042976
              32 C      6.257903002862   -5.269108591420    0.420143430607
              33 C     11.219541328331    0.723506727144   -1.207943180955
              34 C     12.007796916404    1.324391786820   -0.216580164583
              35 C     13.390720983443    1.412004933437   -0.366064421586
              36 C     14.005844436301    0.903983673936   -1.510393339561
              37 C     13.230233349047    0.306076073361   -2.503916845659
              38 C     11.847658415067    0.214528268464   -2.353264040495
              39 C      9.583211725283    3.128209420168   -1.195471830524
              40 C      8.565303573394    4.025638182197   -1.083707376299
              41 C      6.000330888944    5.324907162425   -0.641900521119
              42 C      5.289574193003    5.990133627927   -1.650833954567
              43 C      5.196671605169    7.380771119072   -1.654183094572
              44 C      5.809459137450    8.126189952325   -0.646664373538
              45 C      6.517182163917    7.473701901988    0.363120554577
              46 C      6.614505229197    6.083213756730    0.364478407282
              47 N      4.804201833045    1.740617362349   -0.503866328882
              48 H     -2.440301425115   -0.194093673480    0.298160182785
              49 H     -1.471143164273    0.901313478206   -1.720584134247
              50 H      0.990633504214    1.071801231311   -1.982776955837
              51 H      1.536074946857   -0.942556119095    1.783070614762
              52 H     -0.924535776043   -1.113697929339    2.050789489798
              53 H      3.441035762275    4.762542223157   -0.074302517828
              54 H     11.031236374893   -1.938942751902   -0.933833524443
              55 H      9.267524828976   -3.961849747761   -0.740664016445
              56 Ni     6.324513399397    0.400715245402   -0.665695166721
              57 H      3.971781084160   -4.304991351877   -0.675676226321
              58 H      1.960723448065   -2.530974284282   -0.450935369176
              59 H      7.415944222103   -4.632144410990   -2.716265896389
              60 H      7.574564247683   -7.109184165913   -2.730576413655
              61 H      6.893701118188   -8.416871221367   -0.720688939520
              62 H      6.051266880234   -7.225554568309    1.300475496594
              63 H      5.891223193276   -4.748894458234    1.308444799960
              64 H     11.529240883463    1.717613904499    0.683683807637
              65 H     13.991616869900    1.877278530602    0.419198087691
              66 H     15.089983791280    0.973696601170   -1.627902112151
              67 H     13.703793880628   -0.090235956460   -3.405488589506
              68 H     11.241640360806   -0.249761533767   -3.135136756429
              69 H     10.630852295675    3.333787828328   -1.402985728342
              70 H      8.618946855532    5.107452256116   -1.181468503169
              71 H      4.813093194813    5.407492614070   -2.443094352123
              72 H      4.644253093142    7.884806926676   -2.451031239252
              73 H      5.735035359127    9.216392604074   -0.648270947912
              74 H      6.995780344346    8.050790920455    1.158174447245
              75 H      7.165555877789    5.574021004356    1.158928038660
              76 H      1.677290001484    2.739282383874    0.128736677577
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     9 
    Coordinates:
               0 C     -1.356441935001   -0.118380998952    0.181992367272
               1 C     -0.814203659659    0.497007523589   -0.946450685666
               2 C      0.568058094202    0.595371787656   -1.094727866176
               3 C      1.429860511175    0.076550787268   -0.118069105028
               4 C      0.874641987808   -0.540360739597    1.011796350779
               5 C     -0.507752037532   -0.635086946269    1.161300530883
               6 C      2.905673771478    0.175358402353   -0.280464571094
               7 C      3.481893031345    1.454831687233   -0.296924909667
               8 C      2.741485458394    2.674778215521   -0.086497127464
               9 C      3.633695413574    3.698158259832   -0.188959127351
              10 C      4.919373078146    3.103499405175   -0.461263651264
              11 C      6.099932583922    3.839731997434   -0.642553617951
              12 C      7.366852498367    3.265602918940   -0.826852056967
              13 N      7.657899084786    1.928363810785   -0.801697731906
              14 C      9.006538463769    1.819656572461   -1.007974005780
              15 C      9.743201665537    0.626101614110   -1.047202059626
              16 C      9.177187391650   -0.653739520664   -0.943672818678
              17 C      9.945852685511   -1.873858914717   -0.905813831286
              18 C      9.053460818523   -2.897436076905   -0.807774535753
              19 C      7.739424152238   -2.302980021400   -0.785388023295
              20 N      7.841960907484   -0.939827532204   -0.853392991527
              21 C      6.548048372026   -3.038526001680   -0.695284831337
              22 C      5.271813920823   -2.463686209762   -0.596314363021
              23 C      4.045749748080   -3.223550515808   -0.588350035455
              24 C      3.028366915716   -2.326023080385   -0.474303942570
              25 C      3.632688415012   -1.017755832536   -0.410891372996
              26 N      4.993849226150   -1.126746369721   -0.504378097423
              27 C      6.643168507931   -4.523689741309   -0.703022868263
              28 C      7.119305208299   -5.203477178353   -1.832836858270
              29 C      7.206553785849   -6.594498010128   -1.839088103408
              30 C      6.823365763604   -7.326398786593   -0.714867328302
              31 C      6.349972525224   -6.659357165023    0.415279601442
              32 C      6.258275590424   -5.268674789639    0.420560815040
              33 C     11.219468430961    0.723580675532   -1.208356715036
              34 C     12.007509320876    1.324458156032   -0.216808835148
              35 C     13.390462846407    1.412092047053   -0.365996644909
              36 C     14.005826483116    0.904088637618   -1.510207530889
              37 C     13.230422576676    0.306213985616   -2.503915634985
              38 C     11.847818530129    0.214657678692   -2.353563580550
              39 C      9.583293127632    3.128483353306   -1.195625688612
              40 C      8.565430123382    4.025866436998   -1.083703291659
              41 C      6.000348906299    5.324918797462   -0.641994133990
              42 C      5.289857879487    5.990607575063   -1.650793269454
              43 C      5.197245097376    7.381263394418   -1.653692060786
              44 C      5.810049879874    8.126229593539   -0.645839012279
              45 C      6.517507088195    7.473275029378    0.363832534521
              46 C      6.614548553800    6.082765385530    0.364734599193
              47 N      4.804199774549    1.740535638500   -0.504360473056
              48 H     -2.440255209432   -0.194987196315    0.298464770842
              49 H     -1.471652918460    0.900650194281   -1.720432072221
              50 H      0.990046585008    1.071679456117   -1.983048762532
              51 H      1.536542184923   -0.942446370981    1.782782855425
              52 H     -0.923982133273   -1.114153434755    2.050924989227
              53 H      3.440959878809    4.762404727493   -0.074382124725
              54 H     11.031043858386   -1.938837559339   -0.934123825569
              55 H      9.267521609004   -3.961610688284   -0.740644464890
              56 Ni     6.324503296887    0.400784959753   -0.665810417438
              57 H      3.971556389901   -4.305062767694   -0.675898359124
              58 H      1.960632814920   -2.531196652289   -0.451234599992
              59 H      7.415196044260   -4.632768143973   -2.716477699802
              60 H      7.573583110997   -7.109814836706   -2.730078815220
              61 H      6.893358232604   -8.416844373437   -0.719540027010
              62 H      6.051826572749   -7.224825562493    1.301606384961
              63 H      5.892006855551   -4.748154011159    1.308851896143
              64 H     11.528751303510    1.717631682264    0.683368906999
              65 H     13.991190969809    1.877350196198    0.419403501393
              66 H     15.089988030908    0.973805380030   -1.627489448134
              67 H     13.704178515928   -0.090071335357   -3.405398324697
              68 H     11.241966843065   -0.249604688508   -3.135584909484
              69 H     10.630924800159    3.334178744491   -1.403100908412
              70 H      8.619162959218    5.107695233921   -1.181319656470
              71 H      4.813376445068    5.408323600278   -2.443321071957
              72 H      4.645045033593    7.885677073523   -2.450452940566
              73 H      5.735862594594    9.216448625037   -0.647115406870
              74 H      6.996109202388    8.050003097589    1.159150191404
              75 H      7.165368023022    5.573184641104    1.159093745842
              76 H      1.677245305846    2.739345092212    0.128017233128
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     10 
    Coordinates:
               0 C     -1.356484551526   -0.118310250442    0.181650457782
               1 C     -0.814201008122    0.496962886923   -0.946835563107
               2 C      0.568071000678    0.595318272730   -1.095080702294
               3 C      1.429829898543    0.076593583872   -0.118359574942
               4 C      0.874571357137   -0.540168804636    1.011586757975
               5 C     -0.507825797614   -0.634889302261    1.161060412572
               6 C      2.905688981352    0.175324795226   -0.280595959541
               7 C      3.481984252856    1.454716892823   -0.296992287210
               8 C      2.741655543636    2.674654551729   -0.086393450324
               9 C      3.633826796167    3.698026789873   -0.189028020443
              10 C      4.919520966973    3.103393211175   -0.461214396286
              11 C      6.099982089878    3.839699128737   -0.642521895579
              12 C      7.366970026568    3.265762970791   -0.826815063319
              13 N      7.658024574642    1.928512582680   -0.801967734099
              14 C      9.006686394482    1.819827909222   -1.008132574926
              15 C      9.743170347099    0.626192752413   -1.047471768320
              16 C      9.177059526293   -0.653556727074   -0.943821644586
              17 C      9.945697512239   -1.873685801179   -0.905931040346
              18 C      9.053320840465   -2.897244733603   -0.807865150205
              19 C      7.739295832704   -2.302824560837   -0.785380647224
              20 N      7.841772842167   -0.939618631160   -0.853486381753
              21 C      6.548035657954   -3.038454547161   -0.695282022317
              22 C      5.271757828795   -2.463791328227   -0.596220062957
              23 C      4.045707337705   -3.223673240435   -0.587955323733
              24 C      3.028326154098   -2.326168191038   -0.474030809162
              25 C      3.632599439769   -1.017852431319   -0.410840476359
              26 N      4.993761591377   -1.126842586678   -0.504445670032
              27 C      6.643247786008   -4.523635001244   -0.703021424872
              28 C      7.119123098758   -5.203526000558   -1.832847582989
              29 C      7.206386298494   -6.594549648651   -1.838966355593
              30 C      6.823480858745   -7.326338061624   -0.714584020822
              31 C      6.350374233596   -6.659176434580    0.415612182463
              32 C      6.258667085491   -5.268495949208    0.420753020894
              33 C     11.219466252421    0.723538983345   -1.208681595386
              34 C     12.007500018164    1.324222294667   -0.216995826646
              35 C     13.390469519391    1.411740642163   -0.366078836926
              36 C     14.005852493088    0.903790322293   -1.510306626757
              37 C     13.230456270930    0.306086898618   -2.504122126838
              38 C     11.847831294866    0.214649099398   -2.353876501838
              39 C      9.583429607912    3.128693997146   -1.195512850853
              40 C      8.565572022973    4.026039948441   -1.083533944860
              41 C      6.000275581464    5.324905854011   -0.641957282033
              42 C      5.289744033052    5.990649100286   -1.650666005283
              43 C      5.197096986859    7.381307332440   -1.653429620881
              44 C      5.809885849988    8.126195148908   -0.645511507363
              45 C      6.517334953949    7.473173340393    0.364124424952
              46 C      6.614405786867    6.082664984814    0.364897037786
              47 N      4.804350526707    1.740378742409   -0.504431896769
              48 H     -2.440301675317   -0.194929437493    0.298070792341
              49 H     -1.471621771865    0.900542961216   -1.720874177360
              50 H      0.990088966080    1.071577512156   -1.983418532907
              51 H      1.536446011966   -0.942116232723    1.782663852674
              52 H     -0.924077032337   -1.113836669503    2.050739828661
              53 H      3.441010390987    4.762264404829   -0.074505888803
              54 H     11.030886351529   -1.938717343396   -0.934281123828
              55 H      9.267459632309   -3.961404339097   -0.740754118761
              56 Ni     6.324531386929    0.400802348753   -0.666029097786
              57 H      3.971463632280   -4.305202369411   -0.675279615578
              58 H      1.960614420533   -2.531436928543   -0.450873194377
              59 H      7.414849828469   -4.632906933874   -2.716602539127
              60 H      7.573226026582   -7.109952461769   -2.729982281677
              61 H      6.893475133973   -8.416783691173   -0.719167487411
              62 H      6.052458330878   -7.224542632317    1.302077283232
              63 H      5.892610122497   -4.747876778484    1.309070555878
              64 H     11.528712460331    1.717332197723    0.683192687069
              65 H     13.991193373354    1.876857881264    0.419409599811
              66 H     15.090030172822    0.973394103828   -1.627507529239
              67 H     13.704237994430   -0.090170162417   -3.405603243886
              68 H     11.241987854659   -0.249489732979   -3.135979168817
              69 H     10.631060105818    3.334500529781   -1.402875815218
              70 H      8.619388909714    5.107875465020   -1.180979644801
              71 H      4.813254585108    5.408420889123   -2.443231005229
              72 H      4.644873171667    7.885783543393   -2.450133564492
              73 H      5.735671557968    9.216413723939   -0.646699692004
              74 H      6.995893634774    8.049839103003    1.159512804265
              75 H      7.165192029036    5.573005727441    1.159225601532
              76 H      1.677426162341    2.739314554553    0.128156697687
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     11 
    Coordinates:
               0 C     -1.356570959662   -0.117897696502    0.181172994146
               1 C     -0.814077737311    0.497303099755   -0.947241403288
               2 C      0.568226131013    0.595472092073   -1.095335162730
               3 C      1.429790565185    0.076638512596   -0.118523361815
               4 C      0.874328578536   -0.540064805467    1.011354724636
               5 C     -0.508093015313   -0.634601524770    1.160674419530
               6 C      2.905682559748    0.175214787131   -0.280560705398
               7 C      3.482081732332    1.454565545184   -0.296893003891
               8 C      2.741746188443    2.674484224942   -0.086381768020
               9 C      3.633957265945    3.697859486900   -0.188787503758
              10 C      4.919621283100    3.103240617474   -0.461054277100
              11 C      6.100025118316    3.839651706234   -0.642386146683
              12 C      7.367060368283    3.265827852552   -0.826662452175
              13 N      7.658107937516    1.928573291159   -0.801928123502
              14 C      9.006777549042    1.819936095915   -1.008049735292
              15 C      9.743169217809    0.626258189963   -1.047458400379
              16 C      9.176960802280   -0.653454821697   -0.943735209445
              17 C      9.945594002036   -1.873564823952   -0.905898448029
              18 C      9.053218419834   -2.897129226550   -0.807722931418
              19 C      7.739211287646   -2.302726461633   -0.785211074404
              20 N      7.841638588014   -0.939490231899   -0.853312077663
              21 C      6.548012971207   -3.038464099911   -0.695106401203
              22 C      5.271695016778   -2.463914383705   -0.596011953903
              23 C      4.045684668044   -3.223825748646   -0.587607877089
              24 C      3.028278277176   -2.326332180133   -0.473680943607
              25 C      3.632527943258   -1.018008225036   -0.410710069633
              26 N      4.993693165836   -1.126964875909   -0.504335975321
              27 C      6.643358971877   -4.523642319647   -0.702906842921
              28 C      7.119111967251   -5.203466815796   -1.832802968458
              29 C      7.206470096047   -6.594489506191   -1.838954015731
              30 C      6.823771107995   -7.326321169872   -0.714538070002
              31 C      6.350775114176   -6.659208446485    0.415737046627
              32 C      6.258977181901   -5.268536795909    0.420909257102
              33 C     11.219461653512    0.723480840508   -1.208843130493
              34 C     12.007644330984    1.324013746518   -0.217178883629
              35 C     13.390598906029    1.411465318659   -0.366415377745
              36 C     14.005811628111    0.903597529295   -1.510774505268
              37 C     13.230264708482    0.306047587538   -2.504558143664
              38 C     11.847648760763    0.214675636730   -2.354159970191
              39 C      9.583531454297    3.128806178860   -1.195257037277
              40 C      8.565669201041    4.026146957793   -1.083173028032
              41 C      6.000186485484    5.324861973755   -0.641858841730
              42 C      5.289777720509    5.990543189785   -1.650679488492
              43 C      5.197053753988    7.381200991083   -1.653467023486
              44 C      5.809654925522    8.126131109426   -0.645472252530
              45 C      6.517001300024    7.473165306005    0.364274532653
              46 C      6.614146845416    6.082663671055    0.365076186576
              47 N      4.804488453617    1.740189168228   -0.504270649938
              48 H     -2.440410889069   -0.194369650576    0.297464656695
              49 H     -1.471354396254    0.900989933819   -1.721344189743
              50 H      0.990408359129    1.071700870578   -1.983609044219
              51 H      1.536064073704   -0.942098725613    1.782502222729
              52 H     -0.924505922025   -1.113487549225    2.050306699189
              53 H      3.441117803871    4.762080129710   -0.074154767908
              54 H     11.030778642520   -1.938611738114   -0.934309142864
              55 H      9.267394335439   -3.961278610777   -0.740594704566
              56 Ni     6.324539847014    0.400755879246   -0.666135413099
              57 H      3.971430515945   -4.305368775886   -0.674749530960
              58 H      1.960581462673   -2.531670088690   -0.450363403205
              59 H      7.414704185294   -4.632812093095   -2.716578672511
              60 H      7.573227562234   -7.109851054381   -2.730026659456
              61 H      6.893831371865   -8.416762067230   -0.719158024202
              62 H      6.053021805091   -7.224606508005    1.302233128066
              63 H      5.892996096786   -4.747951201289    1.309276460408
              64 H     11.528979313319    1.717065150865    0.683099536850
              65 H     13.991444467800    1.876468605198    0.419045679235
              66 H     15.089979073580    0.973144327070   -1.628101107371
              67 H     13.703917270058   -0.090145504806   -3.406134854005
              68 H     11.241686354468   -0.249349163400   -3.136237188109
              69 H     10.631169612701    3.334682503087   -1.402509362769
              70 H      8.619547442680    5.107997862044   -1.180415987932
              71 H      4.813430928625    5.408278591742   -2.443303643521
              72 H      4.644911904017    7.885639517583   -2.450251435639
              73 H      5.735382476438    9.216345667858   -0.646692642702
              74 H      6.995417363106    8.049869363712    1.159720765495
              75 H      7.164849148009    5.573032468370    1.159480242792
              76 H      1.677505062425    2.739181331248    0.128080507884
