-------------------------------------------------------------
----------------------- !PROPERTIES! ------------------------
-------------------------------------------------------------
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 1
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 1
   prop. index: 1
        SCF Energy:    -3530.1094311373
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                181.9998879490 
   Number of Beta  Electrons                179.9998890572 
   Total number of  Electrons               361.9997770062 
   Exchange energy                         -253.7662449524 
   Correlation energy                       -12.6160978232 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3823427756 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.1094311373 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 1
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4381
     Surface Area:        2236.8236185126
     Dielectric Energy:     -0.0316150663
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 1
     Number of atoms                     : 79
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 90
  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence
  ATOM       NA         ZA         QA         VA         BVA        FA
  0   0     6.0356     6.0000    -0.0356     3.8063     3.8063     0.0000
  1   0     6.0476     6.0000    -0.0476     3.8314     3.8314     0.0000
  2   0     6.0070     6.0000    -0.0070     3.8437     3.8437     0.0000
  3   0     6.1242     6.0000    -0.1242     3.9026     3.9026     0.0000
  4   0     6.0085     6.0000    -0.0085     3.8448     3.8448     0.0000
  5   0     6.0471     6.0000    -0.0471     3.8315     3.8315     0.0000
  6   0     5.9874     6.0000     0.0126     3.7534     3.7533     0.0001
  7   0     5.9174     6.0000     0.0826     3.9661     3.9660     0.0001
  8   0     6.0429     6.0000    -0.0429     3.7819     3.7819     0.0000
  9   0     6.0428     6.0000    -0.0428     3.7816     3.7816     0.0000
 10   0     5.9159     6.0000     0.0841     3.9653     3.9652     0.0001
 11   0     5.9896     6.0000     0.0104     3.7546     3.7545     0.0001
 12   0     5.9137     6.0000     0.0863     3.9664     3.9663     0.0001
 13   0     7.3485     7.0000    -0.3485     3.1881     3.1844     0.0037
 14   0     5.9160     6.0000     0.0840     3.9672     3.9671     0.0001
 15   0     5.9879     6.0000     0.0121     3.7530     3.7529     0.0001
 16   0     5.9164     6.0000     0.0836     3.9654     3.9653     0.0001
 17   0     6.0426     6.0000    -0.0426     3.7821     3.7821     0.0000
 18   0     6.0429     6.0000    -0.0429     3.7818     3.7818     0.0000
 19   0     5.9166     6.0000     0.0834     3.9667     3.9666     0.0001
 20   0     7.3491     7.0000    -0.3491     3.1829     3.1794     0.0035
 21   0     5.9891     6.0000     0.0109     3.7536     3.7535     0.0001
 22   0     5.9159     6.0000     0.0841     3.9671     3.9670     0.0001
 23   0     6.0426     6.0000    -0.0426     3.7820     3.7820     0.0000
 24   0     6.0427     6.0000    -0.0427     3.7815     3.7815     0.0000
 25   0     5.9153     6.0000     0.0847     3.9665     3.9664     0.0001
 26   0     7.3471     7.0000    -0.3471     3.1886     3.1849     0.0037
 27   0     6.1269     6.0000    -0.1269     3.9039     3.9039     0.0000
 28   0     6.0064     6.0000    -0.0064     3.8430     3.8430     0.0000
 29   0     6.0471     6.0000    -0.0471     3.8313     3.8313     0.0000
 30   0     6.0357     6.0000    -0.0357     3.8064     3.8064     0.0000
 31   0     6.0470     6.0000    -0.0470     3.8311     3.8311     0.0000
 32   0     6.0066     6.0000    -0.0066     3.8441     3.8441     0.0000
 33   0     6.1257     6.0000    -0.1257     3.9033     3.9033     0.0000
 34   0     6.0070     6.0000    -0.0070     3.8440     3.8440     0.0000
 35   0     6.0476     6.0000    -0.0476     3.8314     3.8314     0.0000
 36   0     6.0351     6.0000    -0.0351     3.8061     3.8061     0.0000
 37   0     6.0471     6.0000    -0.0471     3.8313     3.8313     0.0000
 38   0     6.0082     6.0000    -0.0082     3.8438     3.8438     0.0000
 39   0     6.0424     6.0000    -0.0424     3.7820     3.7820     0.0000
 40   0     6.0426     6.0000    -0.0426     3.7824     3.7824     0.0000
 41   0     6.1279     6.0000    -0.1279     3.9051     3.9051     0.0000
 42   0     6.0066     6.0000    -0.0066     3.8429     3.8429     0.0000
 43   0     6.0472     6.0000    -0.0472     3.8313     3.8313     0.0000
 44   0     6.0354     6.0000    -0.0354     3.8065     3.8065     0.0000
 45   0     6.0473     6.0000    -0.0473     3.8308     3.8308     0.0000
 46   0     6.0058     6.0000    -0.0058     3.8431     3.8431     0.0000
 47   0     7.3495     7.0000    -0.3495     3.1820     3.1785     0.0035
 48   0     0.9497     1.0000     0.0503     0.9803     0.9803     0.0000
 49   0     0.9507     1.0000     0.0493     0.9802     0.9802     0.0000
 50   0     0.9598     1.0000     0.0402     0.9914     0.9914     0.0000
 51   0     0.9602     1.0000     0.0398     0.9912     0.9912     0.0000
 52   0     0.9506     1.0000     0.0494     0.9801     0.9801     0.0000
 53   0     0.9513     1.0000     0.0487     0.9970     0.9970     0.0000
 54   0     0.9515     1.0000     0.0485     0.9972     0.9972     0.0000
 55   0     0.9516     1.0000     0.0484     0.9972     0.9972     0.0000
 56   0    27.4463    28.0000     0.5537     4.3903     2.9799     1.4104
 57   0     0.9512     1.0000     0.0488     0.9967     0.9967     0.0000
 58   0     0.9510     1.0000     0.0490     0.9966     0.9966     0.0000
 59   0     0.9602     1.0000     0.0398     0.9914     0.9914     0.0000
 60   0     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 61   0     0.9497     1.0000     0.0503     0.9803     0.9803     0.0000
 62   0     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 63   0     0.9604     1.0000     0.0396     0.9913     0.9913     0.0000
 64   0     0.9602     1.0000     0.0398     0.9913     0.9913     0.0000
 65   0     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 66   0     0.9498     1.0000     0.0502     0.9803     0.9803     0.0000
 67   0     0.9505     1.0000     0.0495     0.9801     0.9801     0.0000
 68   0     0.9598     1.0000     0.0402     0.9913     0.9913     0.0000
 69   0     0.9513     1.0000     0.0487     0.9969     0.9969     0.0000
 70   0     0.9514     1.0000     0.0486     0.9968     0.9968     0.0000
 71   0     0.9600     1.0000     0.0400     0.9914     0.9914     0.0000
 72   0     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 73   0     0.9496     1.0000     0.0504     0.9802     0.9802     0.0000
 74   0     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 75   0     0.9604     1.0000     0.0396     0.9913     0.9913     0.0000
 76   0     0.9513     1.0000     0.0487     0.9974     0.9974     0.0000
 77   0     5.7727     6.0000     0.2273     3.2658     3.2607     0.0051
 78   0     7.9882     8.0000     0.0118     2.6197     2.6194     0.0003
      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                1.376853
                0             6              48            1                0.991168
                1             6               2            6                1.377616
                1             6              49            1                0.988664
                2             6               3            6                1.374707
                2             6              50            1                0.992572
                3             6               4            6                1.374773
                3             6               6            6                0.988433
                4             6               5            6                1.377904
                4             6              51            1                0.992798
                5             6              52            1                0.988446
                6             6               7            6                1.314505
                6             6              25            6                1.311607
                7             6               8            6                1.157383
                7             6              47            7                1.276355
                8             6               9            6                1.538673
                8             6              76            1                0.988657
                9             6              10            6                1.157418
                9             6              53            1                0.988579
               10             6              11            6                1.314280
               10             6              47            7                1.275611
               11             6              12            6                1.313363
               11             6              41            6                0.988176
               12             6              13            7                1.278377
               12             6              40            6                1.156606
               13             7              14            6                1.279758
               13             7              56           28                0.505748
               14             6              15            6                1.312444
               14             6              39            6                1.156534
               15             6              16            6                1.313745
               15             6              33            6                0.988309
               16             6              17            6                1.156965
               16             6              20            7                1.276832
               17             6              18            6                1.539675
               17             6              54            1                0.988456
               18             6              19            6                1.156877
               18             6              55            1                0.988496
               19             6              20            7                1.277286
               19             6              21            6                1.314854
               20             7              56           28                0.508154
               21             6              22            6                1.312506
               21             6              27            6                0.988141
               22             6              23            6                1.156926
               22             6              26            7                1.279217
               23             6              24            6                1.540680
               23             6              57            1                0.988602
               24             6              25            6                1.156449
               24             6              58            1                0.988429
               25             6              26            7                1.279647
               26             7              56           28                0.505908
               27             6              28            6                1.374691
               27             6              32            6                1.375570
               28             6              29            6                1.377450
               28             6              59            1                0.992918
               29             6              30            6                1.376977
               29             6              60            1                0.988513
               30             6              31            6                1.376748
               30             6              61            1                0.991213
               31             6              32            6                1.377777
               31             6              62            1                0.988475
               32             6              63            1                0.992813
               33             6              34            6                1.375192
               33             6              38            6                1.374569
               34             6              35            6                1.377586
               34             6              64            1                0.992789
               35             6              36            6                1.377001
               35             6              65            1                0.988578
               36             6              37            6                1.376444
               36             6              66            1                0.991202
               37             6              38            6                1.377869
               37             6              67            1                0.988515
               38             6              68            1                0.992697
               39             6              40            6                1.541121
               39             6              69            1                0.988454
               40             6              70            1                0.988402
               41             6              42            6                1.375209
               41             6              46            6                1.375737
               42             6              43            6                1.377535
               42             6              71            1                0.992686
               43             6              44            6                1.376838
               43             6              72            1                0.988637
               44             6              45            6                1.377130
               44             6              73            1                0.991042
               45             6              46            6                1.376947
               45             6              74            1                0.988575
               46             6              75            1                0.992806
               47             7              56           28                0.509189
               56            28              77            6                0.689061
               77             6              78            8                2.564497
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.1244984769
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 2
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 2
   prop. index: 1
        SCF Energy:    -3530.1094312850
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 2
   prop. index: 1
   Number of Alpha Electrons                181.9998870918 
   Number of Beta  Electrons                179.9998882008 
   Total number of  Electrons               361.9997752926 
   Exchange energy                         -253.7662379380 
   Correlation energy                       -12.6160978354 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3823357734 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.1094312850 
# -----------------------------------------------------------
$ 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:               4381
     Surface Area:        2236.8103451993
     Dielectric Energy:     -0.0316158442
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 2
   prop. index: 1
     Number of atoms                     : 79
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 90
  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence
  ATOM       NA         ZA         QA         VA         BVA        FA
  0   0     6.0356     6.0000    -0.0356     3.8063     3.8063     0.0000
  1   0     6.0476     6.0000    -0.0476     3.8314     3.8314     0.0000
  2   0     6.0070     6.0000    -0.0070     3.8437     3.8437     0.0000
  3   0     6.1243     6.0000    -0.1243     3.9026     3.9026     0.0000
  4   0     6.0085     6.0000    -0.0085     3.8448     3.8448     0.0000
  5   0     6.0471     6.0000    -0.0471     3.8316     3.8316     0.0000
  6   0     5.9874     6.0000     0.0126     3.7534     3.7533     0.0001
  7   0     5.9174     6.0000     0.0826     3.9661     3.9660     0.0001
  8   0     6.0429     6.0000    -0.0429     3.7819     3.7819     0.0000
  9   0     6.0428     6.0000    -0.0428     3.7816     3.7816     0.0000
 10   0     5.9159     6.0000     0.0841     3.9653     3.9652     0.0001
 11   0     5.9895     6.0000     0.0105     3.7546     3.7545     0.0001
 12   0     5.9137     6.0000     0.0863     3.9664     3.9663     0.0001
 13   0     7.3485     7.0000    -0.3485     3.1881     3.1844     0.0037
 14   0     5.9160     6.0000     0.0840     3.9672     3.9671     0.0001
 15   0     5.9879     6.0000     0.0121     3.7530     3.7529     0.0001
 16   0     5.9164     6.0000     0.0836     3.9654     3.9653     0.0001
 17   0     6.0426     6.0000    -0.0426     3.7821     3.7821     0.0000
 18   0     6.0429     6.0000    -0.0429     3.7818     3.7818     0.0000
 19   0     5.9166     6.0000     0.0834     3.9667     3.9666     0.0001
 20   0     7.3491     7.0000    -0.3491     3.1829     3.1794     0.0035
 21   0     5.9891     6.0000     0.0109     3.7536     3.7535     0.0001
 22   0     5.9160     6.0000     0.0840     3.9671     3.9670     0.0001
 23   0     6.0426     6.0000    -0.0426     3.7820     3.7820     0.0000
 24   0     6.0427     6.0000    -0.0427     3.7815     3.7815     0.0000
 25   0     5.9153     6.0000     0.0847     3.9665     3.9664     0.0001
 26   0     7.3471     7.0000    -0.3471     3.1886     3.1849     0.0037
 27   0     6.1269     6.0000    -0.1269     3.9038     3.9038     0.0000
 28   0     6.0064     6.0000    -0.0064     3.8430     3.8430     0.0000
 29   0     6.0471     6.0000    -0.0471     3.8313     3.8313     0.0000
 30   0     6.0357     6.0000    -0.0357     3.8064     3.8064     0.0000
 31   0     6.0470     6.0000    -0.0470     3.8311     3.8311     0.0000
 32   0     6.0066     6.0000    -0.0066     3.8442     3.8442     0.0000
 33   0     6.1257     6.0000    -0.1257     3.9033     3.9033     0.0000
 34   0     6.0070     6.0000    -0.0070     3.8440     3.8440     0.0000
 35   0     6.0476     6.0000    -0.0476     3.8314     3.8314     0.0000
 36   0     6.0351     6.0000    -0.0351     3.8061     3.8061     0.0000
 37   0     6.0471     6.0000    -0.0471     3.8313     3.8313     0.0000
 38   0     6.0082     6.0000    -0.0082     3.8438     3.8438     0.0000
 39   0     6.0424     6.0000    -0.0424     3.7820     3.7820     0.0000
 40   0     6.0426     6.0000    -0.0426     3.7824     3.7824     0.0000
 41   0     6.1278     6.0000    -0.1278     3.9051     3.9051     0.0000
 42   0     6.0067     6.0000    -0.0067     3.8429     3.8429     0.0000
 43   0     6.0472     6.0000    -0.0472     3.8313     3.8313     0.0000
 44   0     6.0354     6.0000    -0.0354     3.8065     3.8065     0.0000
 45   0     6.0473     6.0000    -0.0473     3.8308     3.8308     0.0000
 46   0     6.0058     6.0000    -0.0058     3.8431     3.8431     0.0000
 47   0     7.3495     7.0000    -0.3495     3.1820     3.1785     0.0035
 48   0     0.9497     1.0000     0.0503     0.9803     0.9803     0.0000
 49   0     0.9507     1.0000     0.0493     0.9802     0.9802     0.0000
 50   0     0.9598     1.0000     0.0402     0.9914     0.9914     0.0000
 51   0     0.9602     1.0000     0.0398     0.9912     0.9912     0.0000
 52   0     0.9506     1.0000     0.0494     0.9801     0.9801     0.0000
 53   0     0.9513     1.0000     0.0487     0.9970     0.9970     0.0000
 54   0     0.9515     1.0000     0.0485     0.9972     0.9972     0.0000
 55   0     0.9516     1.0000     0.0484     0.9972     0.9972     0.0000
 56   0    27.4463    28.0000     0.5537     4.3903     2.9799     1.4104
 57   0     0.9512     1.0000     0.0488     0.9967     0.9967     0.0000
 58   0     0.9510     1.0000     0.0490     0.9966     0.9966     0.0000
 59   0     0.9601     1.0000     0.0399     0.9914     0.9914     0.0000
 60   0     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 61   0     0.9497     1.0000     0.0503     0.9803     0.9803     0.0000
 62   0     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 63   0     0.9604     1.0000     0.0396     0.9913     0.9913     0.0000
 64   0     0.9602     1.0000     0.0398     0.9913     0.9913     0.0000
 65   0     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 66   0     0.9498     1.0000     0.0502     0.9803     0.9803     0.0000
 67   0     0.9505     1.0000     0.0495     0.9801     0.9801     0.0000
 68   0     0.9598     1.0000     0.0402     0.9913     0.9913     0.0000
 69   0     0.9513     1.0000     0.0487     0.9969     0.9969     0.0000
 70   0     0.9514     1.0000     0.0486     0.9968     0.9968     0.0000
 71   0     0.9600     1.0000     0.0400     0.9914     0.9914     0.0000
 72   0     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 73   0     0.9496     1.0000     0.0504     0.9802     0.9802     0.0000
 74   0     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 75   0     0.9604     1.0000     0.0396     0.9913     0.9913     0.0000
 76   0     0.9513     1.0000     0.0487     0.9974     0.9974     0.0000
 77   0     5.7727     6.0000     0.2273     3.2658     3.2607     0.0051
 78   0     7.9882     8.0000     0.0118     2.6197     2.6194     0.0003
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                1.376593
                0             6               5            6                1.376866
                0             6              48            1                0.991167
                1             6               2            6                1.377616
                1             6              49            1                0.988663
                2             6               3            6                1.374707
                2             6              50            1                0.992571
                3             6               4            6                1.374782
                3             6               6            6                0.988432
                4             6               5            6                1.377894
                4             6              51            1                0.992796
                5             6              52            1                0.988445
                6             6               7            6                1.314513
                6             6              25            6                1.311613
                7             6               8            6                1.157389
                7             6              47            7                1.276352
                8             6               9            6                1.538667
                8             6              76            1                0.988656
                9             6              10            6                1.157427
                9             6              53            1                0.988577
               10             6              11            6                1.314282
               10             6              47            7                1.275606
               11             6              12            6                1.313349
               11             6              41            6                0.988178
               12             6              13            7                1.278375
               12             6              40            6                1.156616
               13             7              14            6                1.279756
               13             7              56           28                0.505747
               14             6              15            6                1.312438
               14             6              39            6                1.156537
               15             6              16            6                1.313760
               15             6              33            6                0.988306
               16             6              17            6                1.156962
               16             6              20            7                1.276828
               17             6              18            6                1.539679
               17             6              54            1                0.988453
               18             6              19            6                1.156878
               18             6              55            1                0.988498
               19             6              20            7                1.277302
               19             6              21            6                1.314859
               20             7              56           28                0.508128
               21             6              22            6                1.312491
               21             6              27            6                0.988146
               22             6              23            6                1.156940
               22             6              26            7                1.279205
               23             6              24            6                1.540663
               23             6              57            1                0.988601
               24             6              25            6                1.156455
               24             6              58            1                0.988431
               25             6              26            7                1.279628
               26             7              56           28                0.505937
               27             6              28            6                1.374685
               27             6              32            6                1.375567
               28             6              29            6                1.377450
               28             6              59            1                0.992920
               29             6              30            6                1.376975
               29             6              60            1                0.988513
               30             6              31            6                1.376747
               30             6              61            1                0.991212
               31             6              32            6                1.377785
               31             6              62            1                0.988475
               32             6              63            1                0.992809
               33             6              34            6                1.375199
               33             6              38            6                1.374564
               34             6              35            6                1.377576
               34             6              64            1                0.992788
               35             6              36            6                1.377007
               35             6              65            1                0.988579
               36             6              37            6                1.376443
               36             6              66            1                0.991200
               37             6              38            6                1.377862
               37             6              67            1                0.988516
               38             6              68            1                0.992698
               39             6              40            6                1.541112
               39             6              69            1                0.988456
               40             6              70            1                0.988399
               41             6              42            6                1.375186
               41             6              46            6                1.375744
               42             6              43            6                1.377542
               42             6              71            1                0.992685
               43             6              44            6                1.376831
               43             6              72            1                0.988637
               44             6              45            6                1.377135
               44             6              73            1                0.991042
               45             6              46            6                1.376951
               45             6              74            1                0.988573
               46             6              75            1                0.992804
               47             7              56           28                0.509183
               56            28              77            6                0.689038
               77             6              78            8                2.564484
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 2
   prop. index: 1
        Van der Waals Correction:       -0.1244986450
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 2
   prop. index: 1
       Filename                          : /scratch/jalbertsma/NiTPP-HS-CO-OPT/NiTPP-HS-CO-OPT.scfp 
       Do Dipole Moment Calculation      : true 
       Do Quadrupole Moment Calculation  : false 
       Do Polarizability Calculation     : false 
** Dipole moment part of electric properties **
        Magnitude of dipole moment (Debye) :        1.8398172399
        Electronic Contribution:
                  0    
      0       0.469571
      1       0.087555
      2       4.444898
        Nuclear Contribution:
                  0    
      0      -0.399573
      1      -0.090027
      2      -3.724469
        Total Dipole moment:
                  0    
      0       0.069998
      1      -0.002472
      2       0.720428
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     1 
    Coordinates:
               0 C     -1.351865745959   -0.142408128931    0.213979454465
               1 C     -0.824394974400    0.488112340014   -0.913146529442
               2 C      0.555721692807    0.597201082123   -1.073719451799
               3 C      1.430465591478    0.074171509534   -0.110871748334
               4 C      0.889755659005   -0.558277819112    1.017685865526
               5 C     -0.490390566327   -0.663650074091    1.179654963545
               6 C      2.904327867434    0.178047816821   -0.285987118630
               7 C      3.479375983705    1.459258545154   -0.304686495258
               8 C      2.737172701833    2.680048710419   -0.101554943676
               9 C      3.629494331321    3.703656060385   -0.206104007495
              10 C      4.916859040843    3.107634795494   -0.471001449058
              11 C      6.099928446463    3.842725588050   -0.649353020073
              12 C      7.367579335330    3.269202396877   -0.838098568927
              13 N      7.660265698077    1.934597784675   -0.805506909768
              14 C      9.007147451530    1.822450977313   -1.009681138643
              15 C      9.743923229176    0.627271766572   -1.033968348853
              16 C      9.178625494442   -0.654121637186   -0.930170539044
              17 C      9.947057375836   -1.875451008050   -0.898096733213
              18 C      9.053437095103   -2.899005767566   -0.805784793369
              19 C      7.739592754855   -2.302662548336   -0.780698235387
              20 N      7.844267476314   -0.940847546616   -0.848003169482
              21 C      6.545514452704   -3.036760737234   -0.699409732255
              22 C      5.267131820227   -2.462019501518   -0.616038778974
              23 C      4.039441954823   -3.221046476930   -0.632345213742
              24 C      3.022022436663   -2.323262176976   -0.517150224785
              25 C      3.628811579377   -1.016223998027   -0.429966494776
              26 N      4.987795105712   -1.127421698631   -0.520811375507
              27 C      6.638186060018   -4.522162841334   -0.707283870214
              28 C      7.124351067669   -5.202515019003   -1.832603891317
              29 C      7.208311649156   -6.593745572583   -1.839145332549
              30 C      6.811636484471   -7.325684182459   -0.719630865329
              31 C      6.327582924408   -6.658343754483    0.405799429468
              32 C      6.239069847077   -5.267396872950    0.411189478309
              33 C     11.220261739388    0.725538800364   -1.193375413244
              34 C     12.005766005426    1.341045166321   -0.208750902034
              35 C     13.388715989344    1.430419888286   -0.357385043477
              36 C     14.006970557192    0.909753988781   -1.494322435011
              37 C     13.234236491322    0.298034692671   -2.481684781431
              38 C     11.851746371455    0.204943426052   -2.331846795983
              39 C      9.582272027370    3.129579992194   -1.220638793281
              40 C      8.564147043330    4.027844481268   -1.114474779312
              41 C      6.003456307954    5.327847956198   -0.647729867380
              42 C      5.287319318795    5.996508985992   -1.650676961732
              43 C      5.200286258851    7.387484300969   -1.652998261399
              44 C      5.824469515096    8.130135029833   -0.650402051366
              45 C      6.538001115834    7.474471881742    0.353231922727
              46 C      6.629534720658    6.083624310209    0.353379284623
              47 N      4.799649888124    1.746170747739   -0.517352822005
              48 H     -2.433983409884   -0.227770961699    0.339754861035
              49 H     -1.491885250825    0.894783197238   -1.676874052487
              50 H      0.965784996557    1.084369767250   -1.961709949783
              51 H      1.561698430441   -0.964754430745    1.777632074650
              52 H     -0.894748334828   -1.155111929401    2.068008856593
              53 H      3.434362745400    4.768288305402   -0.099418917203
              54 H     11.032033406002   -1.942724602488   -0.929534720287
              55 H      9.267381995942   -3.963779299851   -0.747788131598
              56 Ni     6.346739519910    0.403144678523   -0.453902873335
              57 H      3.964444769824   -4.301064355477   -0.737236476559
              58 H      1.953717977296   -2.527046375882   -0.510970503627
              59 H      7.430678387726   -4.632019176659   -2.712814307346
              60 H      7.583350574517   -7.109223238411   -2.726723148137
              61 H      6.879197300089   -8.416296049535   -0.724448065623
              62 H      6.018585073901   -7.223855620639    1.288380973984
              63 H      5.864359560426   -4.746737168258    1.295882080986
              64 H     11.524968675534    1.744074958280    0.685965564520
              65 H     13.987267161833    1.906971694062    0.422886602523
              66 H     15.091113810991    0.980653145012   -1.611113428860
              67 H     13.709945026543   -0.107725479883   -3.377935464323
              68 H     11.248158107056   -0.269510816834   -3.109485249596
              69 H     10.627707817284    3.333158845601   -1.441334824660
              70 H      8.615990157789    5.107934011366   -1.231171499887
              71 H      4.802535590770    5.416147620654   -2.439567777476
              72 H      4.643703877770    7.894001328441   -2.445367339604
              73 H      5.754674427987    9.220637623064   -0.651292116036
              74 H      7.025855680325    8.049345457021    1.144253588557
              75 H      7.185385467364    5.571725633474    1.142735463604
              76 H      1.671739548509    2.746387598797    0.106560319372
              77 C      6.555774425369    0.407477430698    1.541052792942
              78 O      6.670508811073    0.415054550849    2.660247156554
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     2 
    Coordinates:
               0 C     -1.351911056725   -0.142554287468    0.213312325347
               1 C     -0.824476579846    0.487983715085   -0.913821857193
               2 C      0.555631948419    0.597113417327   -1.074410686111
               3 C      1.430395849033    0.074108918720   -0.111559634269
               4 C      0.889725523639   -0.558358988670    1.017002361060
               5 C     -0.490417849528   -0.663773658454    1.178979076372
               6 C      2.904256860168    0.178038723040   -0.286666962933
               7 C      3.479305101152    1.459249093492   -0.305219998234
               8 C      2.737076171445    2.680015323389   -0.102052629149
               9 C      3.629385463407    3.703650769729   -0.206395266646
              10 C      4.916809790228    3.107684564898   -0.471049172329
              11 C      6.099922022539    3.842768565453   -0.649167169798
              12 C      7.367553565634    3.269236244729   -0.838037829127
              13 N      7.660235037620    1.934620832516   -0.805586711620
              14 C      9.007095510460    1.822469790992   -1.009893455079
              15 C      9.743887134142    0.627311056984   -1.034476422344
              16 C      9.178611230460   -0.654083260768   -0.930699003288
              17 C      9.947065051708   -1.875396140449   -0.898834718075
              18 C      9.053512952191   -2.898958623953   -0.806081562322
              19 C      7.739648164306   -2.302680284063   -0.780866683007
              20 N      7.844271592777   -0.940852801738   -0.848278247895
              21 C      6.545579159273   -3.036770370177   -0.699327892361
              22 C      5.267180341628   -2.462001374799   -0.616173962772
              23 C      4.039507290997   -3.221050661062   -0.632440807900
              24 C      3.022056153810   -2.323279377602   -0.517529861640
              25 C      3.628796950976   -1.016217658059   -0.430508884547
              26 N      4.987786809163   -1.127375492118   -0.521345863352
              27 C      6.638224715656   -4.522168322360   -0.706747296447
              28 C      7.124453290151   -5.202963668122   -1.831773739174
              29 C      7.208397933746   -6.594194238801   -1.837780184964
              30 C      6.811640288569   -7.325703337860   -0.718012732274
              31 C      6.327497846018   -6.657934161427    0.407121356467
              32 C      6.238999996137   -5.266984893354    0.411976151893
              33 C     11.220213979044    0.725623403117   -1.193968465724
              34 C     12.005748728368    1.341054539570   -0.209323588277
              35 C     13.388689251195    1.430465277831   -0.358020077127
              36 C     14.006889195888    0.909901337770   -1.495031502702
              37 C     13.234127291099    0.298235824547   -2.482404805248
              38 C     11.851646094185    0.205108583997   -2.332506349233
              39 C      9.582187572277    3.129606559527   -1.220880543368
              40 C      8.564122709927    4.027889110192   -1.114349843524
              41 C      6.003563520923    5.327898244788   -0.647140810951
              42 C      5.287284693094    5.996885220263   -1.649777943145
              43 C      5.200352636807    7.387866723991   -1.651705492159
              44 C      5.824763676917    8.130203007932   -0.649016019571
              45 C      6.538432736859    7.474214032691    0.354307155249
              46 C      6.629870944994    6.083361842646    0.354054508465
              47 N      4.799621382876    1.746214765191   -0.517608636265
              48 H     -2.434024940746   -0.227942933979    0.339104793641
              49 H     -1.491993370938    0.894627395554   -1.677540324989
              50 H      0.965702777589    1.084267580613   -1.962404184329
              51 H      1.561696431594   -0.964796732111    1.776943175530
              52 H     -0.894760464580   -1.155249909214    2.067331543352
              53 H      3.434231780459    4.768272640445   -0.099644996694
              54 H     11.032038183479   -1.942616039411   -0.930524472598
              55 H      9.267504031366   -3.963715234835   -0.747965270127
              56 Ni     6.346696594847    0.403153154249   -0.454127866842
              57 H      3.964573837686   -4.301089456973   -0.737157086392
              58 H      1.953753172977   -2.527068281441   -0.511392096535
              59 H      7.430802268330   -4.632819301168   -2.712204165203
              60 H      7.583483936801   -7.110015467857   -2.725138020776
              61 H      6.879211374700   -8.416316450397   -0.722406842740
              62 H      6.018420933730   -7.223109948889    1.289890263156
              63 H      5.864235022624   -4.745984432128    1.296443664242
              64 H     11.524973253692    1.743996520109    0.685443983627
              65 H     13.987281051111    1.906961137133    0.422254271622
              66 H     15.091026271611    0.980823594845   -1.611871157275
              67 H     13.709804755939   -0.107444951275   -3.378707433258
              68 H     11.248010522876   -0.269295766371   -3.110138096252
              69 H     10.627594613553    3.333163987686   -1.441728594596
              70 H      8.615956101415    5.107996349533   -1.230894951331
              71 H      4.802327788153    5.416780268614   -2.438749623408
              72 H      4.643678072816    7.894637089987   -2.443848247362
              73 H      5.755043124337    9.220710483013   -0.649593340125
              74 H      7.026465925569    8.048836514248    1.145400427540
              75 H      7.185842900177    5.571220252558    1.143168605111
              76 H      1.671616380410    2.746292397448    0.105943001647
              77 C      6.555530829767    0.407116185006    1.540872579652
              78 O      6.670139164849    0.414443465906    2.660094839000
